diff --git a/.travis.yml b/.travis.yml index faf5b90..5af78e2 100644 --- a/.travis.yml +++ b/.travis.yml @@ -1,15 +1,15 @@ -language: python - -python: - - "3.6" - -install: - - pip install --upgrade pip - - python -m pip install -r requirements.txt . - -branches: - only: - - /.*/ - -script: +language: python + +python: + - "3.6" + +install: + - pip install --upgrade pip + - python -m pip install -r requirements.txt . + +branches: + only: + - /.*/ + +script: - cd tests/ && python -m unittest \ No newline at end of file diff --git a/.vscode/settings.json b/.vscode/settings.json index b761701..7145e1c 100644 --- a/.vscode/settings.json +++ b/.vscode/settings.json @@ -1,5 +1,4 @@ { - "restructuredtext.confPath": "${workspaceFolder}\\docs\\src", "restructuredtext.languageServer.disabled": true, "python.testing.unittestArgs": [ "-v", @@ -9,5 +8,8 @@ "test_*.py" ], "python.testing.pytestEnabled": false, - "python.testing.unittestEnabled": true + "python.testing.unittestEnabled": true, + "esbonio.sphinx.confDir": "${workspaceFolder}\\docs\\src", + "esbonio.server.enabled": false, + "restructuredtext.confPath": "${workspaceFolder}\\docs\\src" } \ No newline at end of file diff --git a/LICENSE b/LICENSE index fe6b903..f6798de 100644 --- a/LICENSE +++ b/LICENSE @@ -1,662 +1,662 @@ - GNU AFFERO GENERAL PUBLIC LICENSE - Version 3, 19 November 2007 - - Copyright (C) 2007 Free Software Foundation, Inc. - Everyone is permitted to copy and distribute verbatim copies - of this license document, but changing it is not allowed. - - Preamble - - The GNU Affero General Public License is a free, copyleft license for -software and other kinds of works, specifically designed to ensure -cooperation with the community in the case of network server software. - - The licenses for most software and other practical works are designed -to take away your freedom to share and change the works. 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If not, see . + +Also add information on how to contact you by electronic and paper mail. + + If your software can interact with users remotely through a computer +network, you should also make sure that it provides a way for users to +get its source. For example, if your program is a web application, its +interface could display a "Source" link that leads users to an archive +of the code. There are many ways you could offer source, and different +solutions will be better for different programs; see section 13 for the +specific requirements. + + You should also get your employer (if you work as a programmer) or school, +if any, to sign a "copyright disclaimer" for the program, if necessary. +For more information on this, and how to apply and follow the GNU AGPL, see +. + diff --git a/README.rst b/README.rst index ed2dfaf..79ef280 100644 --- a/README.rst +++ b/README.rst @@ -13,7 +13,7 @@ | | |__ __ |___ |_____ __ :|___/ | ___ __|__ __|__ __ |__ \ | | | | / \ | \ | | | / \:| | / \ | | / \ | \ / | | | | |__/ | | | | | |:| | | | | | |__/ | \_____ - | | | | \__ | | | | \__/:| \__ \___/ \__ \__ \__ | :2.0.0\ + | | | | \__ | | | | \__/:| \__ \___/ \__ \__ \__ | :2.3.0\ |_________________________________:______________________________________:_____/ @@ -48,7 +48,7 @@ ThermoPlotter can easily be installed with git and pip: git clone https://github.com/SMTG-UCL/ThermoPlotter.git cd ThermoPlotter - pip install --user . + pip install . After installing, you may want to copy ``ThermoPlotter/tprc.yaml`` to ``~/.config/tprc.yaml``, if you want to set your own default axis @@ -72,6 +72,12 @@ longer process is required: Using conda may circumvent this process. +Command Line Usage +------------------ + +ThermoPlotter uses `click`_, which has an easily navigable structure +from the command-line, detailed in the `tutorials`_. + Python Usage ------------ @@ -90,13 +96,15 @@ As ThermoPlotter is dependent on matplotlib, each stage can be substituted with bespoke code, e.g. using ``matplotlib.pyplot.subplots`` or ``matplotlib.axes.Axes.scatter``. These can still be supplemented with ThermoPlotter helper functions, such as default labels which the -user can set in ``tp.settings`` or colourmap generators in -``tp.plot.colour``. +user can set in ``tp.settings``, colourmap generators in +``tp.plot.colour`` or legend helpers such as ``tp.axes.legend.alphabetise``. The best way to get a feel for ThermoPlotter is to see it in action: -Take a look at our `examples `_ scripts. +Take a look at our `examples`_ and `tutorials`_. Currently supported +codes are: -Currently supported codes are: +.. _examples: https://github.com/smtg-ucl/ThermoPlotter/tree/master/examples +.. _tutorials: https://smtg-ucl.github.io/ThermoPlotter/tutorials.html * Phononic properties: @@ -126,8 +134,8 @@ Current plotting modes are split into four areas. concentration; and one which plots the lattice thermal conductivity required to reach a target ZT, again against temperature and doping. -A set of example scripts is provided in the ``tp/examples`` folder, and -there is `documentation`_. +A set of example scripts is provided in the ``tp/examples`` folder and +in our online `examples`_, and there is `documentation`_. Contributing ------------ @@ -142,11 +150,10 @@ while contributions can be made using the `fork and pull`_ approach. Contributions should include comprehensive docstrings, and where appropriate `examples`_, further `documentation`_ and `tests`_ are greatly appreciated. Documentation uses the `sphinx`_ package, and can be built from -the docs directory with ``sphinx-build -b html src/ .``. +the ``docs`` directory with ``sphinx-build -b html src/ .``. .. _issue tracker: https://github.com/smtg-ucl/ThermoPlotter/issues .. _fork and pull: https://guides.github.com/activities/forking -.. _examples: https://github.com/smtg-ucl/ThermoPlotter/tree/master/examples .. _documentation: https://smtg-ucl.github.io/ThermoPlotter/ .. _tests: https://github.com/smtg-ucl/ThermoPlotter/tree/master/tests @@ -172,6 +179,7 @@ Roughly chronologically, they are so far: * Sean R. Kavanagh * Warda Rahim * Katarina Brlec +* Joe Willis License ------- @@ -193,4 +201,3 @@ ThermoPlotter uses the following open-source packages: * `scipy `_ * `sphinx `_ * `yaml `_ - diff --git a/docs/.buildinfo b/docs/.buildinfo index ba57c19..849382f 100644 --- a/docs/.buildinfo +++ b/docs/.buildinfo @@ -1,4 +1,4 @@ # Sphinx build info version 1 # This file hashes the configuration used when building these files. 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Overview: module code — ThermoPlotter 1.0.0 documentation + Overview: module code — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for tp.axes.large

+"""Provides pre-sized figures for presentation-sized figures.
+
+Each function returns a figure, a set of axes or an array of sets of
+axes and an add_legend function. The legend function comes with a
+choice of positions and takes normal ax.legend arguments. Drawing large
+figures is significantly slower than small ones.
+
+Functions
+---------
+
+    one
+    one_colourbar
+    one_dos
+    one_dos_colourbar
+    two_h
+    two_h_colourbars
+    two_v
+    two_v_colourbars
+    three_h
+    three_h_colourbars
+    three_square
+    three_square_colourbars
+    four_square
+    four_square_colourbars
+"""
+
+import matplotlib.pyplot as plt
+from matplotlib.gridspec import GridSpec
+import tp
+import warnings
+
+warnings.filterwarnings("ignore", module="matplotlib")
+
+default_style = tp.settings.large_style()
+
+
[docs]def one(style=[]): + """A figure with a set of axes. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig, ax = plt.subplots(figsize=(8.6, 8.3)) + + plt.subplots_adjust(left=0.15, right=0.95, + bottom=0.12, top=0.95) + + names = [['in', 'inside'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'loc': 'center left', + 'bbox_to_anchor': (1, 0.5)}, + {'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.12), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') + + return fig, ax, add_legend
+ +
[docs]def one_colourbar(style=[]): + """A figure with a set of axes and colourbar space. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig, ax = plt.subplots(figsize=(10.5, 8.3)) + + plt.subplots_adjust(left=0.14, right=0.96, + bottom=0.12, top=0.95) + + names = [['in', 'inside'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'loc': 'center left', + 'bbox_to_anchor': (1.4, 0.5)}, + {'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.12), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') + + return fig, ax, add_legend
+ +
[docs]def one_dos(style=[]): + """A figure with a set of axes and a DoS-style attachment. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(11.05, 8.3)) + grid = GridSpec(1, 4) + ax = [fig.add_subplot(grid[0, :-1]), fig.add_subplot(grid[0, -1])] + fig.__dict__['dos'] = True # Helps positioning colourbars + + plt.subplots_adjust(left=0.12, right=0.95, + bottom=0.12, top=0.95, + wspace=0) + + names = [['in', 'inside'], + ['dos'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1, 0.5)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'axes': 0, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.12), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') + + return fig, ax, add_legend
+ +
[docs]def one_dos_colourbar(style=[]): + """A figure with axes, DoS-style attachment and colourbar space. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(12.15, 8.3)) + grid = GridSpec(1, 9) + ax = [fig.add_subplot(grid[0, :6]), fig.add_subplot(grid[0, 6:])] + fig.__dict__['dos'] = True # Helps positioning colourbars + + plt.subplots_adjust(left=0.1, right=0.95, + bottom=0.12, top=0.95, + wspace=0) + + names = [['in', 'inside'], + ['dos'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1.75, 0.5)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'axes': 0, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.12), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') + + return fig, ax, add_legend
+ +
[docs]def two_h(style=[]): + """A figure with two sets of axes horizontally. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(18.4, 8.3)) + grid = GridSpec(1, 7) + ax = [fig.add_subplot(grid[0, :3]), fig.add_subplot(grid[0, 4:])] + + plt.subplots_adjust(left=0.08, right=0.98, + bottom=0.12, top=0.95) + + names = [['lefthand'], + ['righthand', 'in', 'inside'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1, 0.5)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (1.2, 1), + 'ncol': 8}, + {'axes': 0, + 'loc': 'upper center', + 'bbox_to_anchor': (1.2, -0.12), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend
+ +
[docs]def two_h_colourbars(style=[]): + """A figure with two sets of axes horizontally with colourbars. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(23.4, 8.3)) + grid = GridSpec(1, 12) + ax = [fig.add_subplot(grid[0, :5]), fig.add_subplot(grid[0, 7:])] + + plt.subplots_adjust(left=0.08, right=0.98, + bottom=0.12, top=0.95) + + names = [['lefthand'], + ['righthand', 'in', 'inside'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1.4, 0.5)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (1.4, 1), + 'ncol': 8}, + {'axes': 0, + 'loc': 'upper center', + 'bbox_to_anchor': (1.4, -0.12), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend
+ +
[docs]def two_v(style=[]): + """A figure with two sets of axes vertically. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(8.6, 16.8)) + grid = GridSpec(11, 1) + ax = [fig.add_subplot(grid[:5, 0]), fig.add_subplot(grid[6:, 0])] + + plt.subplots_adjust(left=0.15, right=0.95, + bottom=0.06, top=0.98) + + names = [['top', 'in', 'inside'], + ['bottom'], + ['out', 'outside', 'above'], + ['below']] + locations = [{'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'axes': 1, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.12), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend
+ +
[docs]def two_v_colourbars(style=[]): + """A figure with two sets of axes vertically with colourbars. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(10.7, 16.8)) + grid = GridSpec(11, 1) + ax = [fig.add_subplot(grid[:5, 0]), fig.add_subplot(grid[6:, 0])] + + plt.subplots_adjust(left=0.15, right=0.95, + bottom=0.06, top=0.98) + + names = [['top', 'in', 'inside'], + ['bottom'], + ['out', 'outside', 'above'], + ['below']] + locations = [{'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'axes': 1, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.12), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend
+ +
[docs]def three_h(style=[]): + """A figure with three sets of axes horizontally. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(28.7, 8.3)) + grid = GridSpec(1, 38) + ax = [fig.add_subplot(grid[0, :10]), + fig.add_subplot(grid[0, 14:24]), + fig.add_subplot(grid[0, 28:])] + + plt.subplots_adjust(left=0.06, right=0.98, + bottom=0.12, top=0.95) + + names = [['lefthand'], + ['middle', 'centre', 'center'], + ['righthand', 'in', 'inside'], + ['right'], + ['above', 'outside', 'out'], + ['below']] + locations = [{'axes': 2, + 'loc': 'center left', + 'bbox_to_anchor': (1.29, 0.5)}, + {'axes': 1, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 8}, + {'axes': 1, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.12), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend
+ +
[docs]def three_h_colourbars(style=[]): + """A figure with three sets of axes horizontally and colourbars. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(36.2, 8.3)) + grid = GridSpec(1, 19) + ax = [fig.add_subplot(grid[0, :5]), + fig.add_subplot(grid[0, 7:12]), + fig.add_subplot(grid[0, 14:])] + + plt.subplots_adjust(left=0.06, right=0.98, + bottom=0.12, top=0.95) + + names = [['lefthand'], + ['middle', 'centre', 'center'], + ['righthand', 'in', 'inside'], + ['right'], + ['above', 'outside', 'out'], + ['below']] + locations = [{'axes': 2, + 'loc': 'center left', + 'bbox_to_anchor': (1.29, 0.5)}, + {'axes': 1, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 8}, + {'axes': 1, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.12), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend
+ +
[docs]def three_square(style=[], blank=2): + """Axes in a square with one missing. + + The legend is placed in the blank space by default. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + blank : int, optional + empty quadrant (numbered left to right then top to bottom). + + Returns + ------- + + figure + figure. + list + axes. + function + function to add a pre-positioned legend. + """ + + assert blank in [1, 2, 3, 4] + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(18.4, 16.6)) + + grid = GridSpec(11, 7) + ax = [[None if blank == 1 else fig.add_subplot(grid[:5, :3]), + None if blank == 2 else fig.add_subplot(grid[:5, 4:])], + [None if blank == 3 else fig.add_subplot(grid[6:, :3]), + None if blank == 4 else fig.add_subplot(grid[6:, 4:])]] + + plt.subplots_adjust(left=0.1, right=0.97, + bottom=0.07, top=0.97) + + names = [['topleft', 'q2'], + ['topright', 'q1'], + ['bottomleft', 'q3'], + ['bottomright','q4'], + ['blank', 'empty', 'out', 'outside', str(blank)]] + axes = [1, 0, 3, 2] + bbox = [(-0.91,0.5), (1.91,0.5), (-0.91, 0.5), (1.91,0.5)] + locations = [{'axes': axes[blank-1], + 'loc': 'center', + 'bbox_to_anchor': bbox[blank-1]}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, str(blank)) + + return fig, ax, add_legend
+ +
[docs]def three_square_colourbars(style=[], blank=2): + """Axes with colourbars in a square with one missing. + + The legend is placed in the blank space by default. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + blank : int, optional + empty quadrant (numbered left to right then top to bottom). + + Returns + ------- + + figure + figure. + list + axes. + function + function to add a pre-positioned legend. + """ + + assert blank in [1, 2, 3, 4] + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(23.4, 16.6)) + + grid = GridSpec(11, 12) + ax = [[None if blank == 1 else fig.add_subplot(grid[:5, :5]), + None if blank == 2 else fig.add_subplot(grid[:5, 7:])], + [None if blank == 3 else fig.add_subplot(grid[6:, :5]), + None if blank == 4 else fig.add_subplot(grid[6:, 7:])]] + + plt.subplots_adjust(left=0.1, right=0.97, + bottom=0.07, top=0.97) + + names = [['topleft'], + ['topright'], + ['bottomleft'], + ['bottomright'], + ['blank', 'empty', 'out', 'outside', str(blank)]] + axes = [1, 0, 3, 2] + bbox = [(-1.31, 0.5), (2.31,0.5), (-1.31, 0.5), (2.31,0.5)] + locations = [{'axes': axes[blank-1], + 'loc': 'center', + 'bbox_to_anchor': bbox[blank-1]}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, str(blank)) + + return fig, ax, add_legend
+ +
[docs]def four_square(style=[]): + """A figure with four sets of axes in a square. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + list + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(18.5, 16.6)) + + grid = GridSpec(11,7) + ax = [[fig.add_subplot(grid[:5, :3]), fig.add_subplot(grid[:5, 4:])], + [fig.add_subplot(grid[6:, :3]), fig.add_subplot(grid[6:, 4:])]] + + plt.subplots_adjust(left=0.1, right=0.97, + bottom=0.07, top=0.97) + + names = [['topleft'], + ['topright', 'in', 'inside'], + ['bottomleft'], + ['bottomright'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1, -0.12)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (1.2, 1), + 'ncol': 8}, + {'axes': 2, + 'loc': 'upper center', + 'bbox_to_anchor': (1.2, -0.12), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend
+ +
[docs]def four_square_colourbars(style=[]): + """A figure with four sets of axes with colourbars in a square. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + list + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(23.4, 16.6)) + + grid = GridSpec(11,12) + ax = [[fig.add_subplot(grid[:5, :5]), fig.add_subplot(grid[:5, 7:])], + [fig.add_subplot(grid[6:, :5]), fig.add_subplot(grid[6:, 7:])]] + + plt.subplots_adjust(left=0.1, right=0.97, + bottom=0.07, top=0.97) + + names = [['topleft'], + ['topright', 'in', 'inside'], + ['bottomleft'], + ['bottomright'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1, -0.12)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (1.4, 1), + 'ncol': 8}, + {'axes': 2, + 'loc': 'upper center', + 'bbox_to_anchor': (1.4, -0.12), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend
+
+ +
+
+
+ +
+ +
+

© Copyright 2021, Scanlon Materials Theory Group.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/_modules/tp/axes/legend.html b/docs/_modules/tp/axes/legend.html new file mode 100644 index 0000000..1ed75f3 --- /dev/null +++ b/docs/_modules/tp/axes/legend.html @@ -0,0 +1,390 @@ + + + + + + tp.axes.legend — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for tp.axes.legend

+"""Functions for dealing with legends.
+
+Functions
+---------
+
+    consolidate
+        combine legends.
+    add_add_legend
+        add add_legend function.
+    alphabetise
+        alphabetises or enumerates axes.
+"""
+
+import numpy as np
+import tp
+
+
[docs]def consolidate(axes): + """Combine legends. + + Also removes duplicates. + + Arguments + --------- + + axes : array-like + axes to combine the legends for. + + Returns + ------- + + array-like + legend handles. + array-like + legend labels. + """ + + axes = np.ravel(axes) + handles = [] + labels = [] + + for ax in axes: + if ax is not None: + h, l = ax.get_legend_handles_labels() + for i in range(len(l)-1, -1, -1): + if l[i] in labels: + del h[i]; del l[i] + handles.extend(h) + labels.extend(l) + + return handles, labels
+ +
[docs]def add_add_legend(ax, locations, names, defloc): + """Adds an add_legend function. + + Arguments + --------- + + ax : list or axes + axes to add add_legend to. + locations : list of dicts + outside-axes legend arguments (loc and bbox_to_anchor) and + axes ordinal (e.g. 'axes': 0, if there is more than one) in + a flat array in the order of the flattened axes array by row. + names : list of lists + names of locations in an flat array in the order of the + flattened axes array by row, with additional locations in + order at the end. Ordinal integers added automatically. + defloc : str + default location name. + + Returns + ------- + + function + add_legend. + """ + + ax = np.ravel(ax) + for i in range(len(ax)): + names[i].append(str(i+1)) + namestr = ' or '.join(['/ '.join(n) for n in names]) + exceptstr = 'location must be {}.'.format(namestr) + for l in locations: + if 'ncol' not in l: + l['ncol'] = 1 + + if len(ax) > 1: + def add_legend(location=defloc, custom=False, *args, **kwargs): + # docstring is at the bottom + + if isinstance(location, (int, float)): + location = str(location) + if 'ncol' in kwargs: + for l in locations: + l['ncol'] = kwargs['ncol'] + del kwargs['ncol'] + + fin = False + if custom: + for i, a in enumerate(ax): + if a is not None and location in names[i]: + legend = a.legend(loc='best', *args, **kwargs) + fin = True + break + if not fin: + for j, l in enumerate(locations): + if location in names[i+j+1]: + legend = ax[l['axes']].legend(loc=l['loc'], + bbox_to_anchor=l['bbox_to_anchor'], + ncol=l['ncol'], *args, **kwargs) + fin = True + break + if not fin: + raise Exception(exceptstr) + else: + handles, labels = tp.axes.legend.consolidate(ax) + for i, a in enumerate(ax): + if a is not None and location in names[i]: + legend = a.legend(loc='best', handles=handles, + labels=labels, + ncol=locations[i]['ncol'], + *args, **kwargs) + fin = True + break + if not fin: + for j, l in enumerate(locations): + if location in names[i+j+1]: + legend = ax[l['axes']].legend(loc=l['loc'], + bbox_to_anchor=l['bbox_to_anchor'], + handles=handles, labels=labels, + ncol=l['ncol'], *args, **kwargs) + fin = True + break + if not fin: + raise Exception(exceptstr) + + return legend + + customstr = \ + """custom : bool, optional + enable manual editing of handles and labels arguments. + Default: False. + """ + + else: + def add_legend(location=defloc, *args, **kwargs): + # docstring is at the bottom + + if isinstance(location, (int, float)): + location = str(location) + if 'ncol' in kwargs: + for l in locations: + l['ncol'] = kwargs['ncol'] + del kwargs['ncol'] + + fin = False + for i, a in enumerate(ax): + if location in names[i]: + legend = a.legend(loc='best', ncol=locations[i]['ncol'], + *args, **kwargs) + fin = True + break + if not fin: + for j, l in enumerate(locations): + if location in names[i+j+1]: + legend = ax[0].legend(loc=l['loc'], + bbox_to_anchor=l['bbox_to_anchor'], + ncol=l['ncol'], *args, **kwargs) + fin = True + break + if not fin: + raise Exception(exceptstr) + + return legend + + customstr = '' + + # docstrings don't accept str.format the normal way :( + add_legend.__doc__ ="""Adds a pre-positioned legend. + + Accepts all normal plt.legend inputs (title etc.) except loc + and bbox_to_anchor. + + Arguments + --------- + + location : str, optional + legend location. Accepts {}. Default: {}. + {}*args, **kwargs + passed to ax.legend. + + Returns + ------- + + legend + legend. + """.format(namestr, defloc, customstr) + + return add_legend
+ +
[docs]def alphabetise(ax, labels=None, preset='latin', prefix='', suffix='', + x=0., y=1.01, label_dos=True): + """Enumerates or alphabetises plot axes + + Can manually define, or some presets are available. + + Arguments + --------- + + ax : axes or list + axes to enumerate. + + labels : str or list, optional + manually defined labels. Overrides preset. + preset : str + preset label sequence. Options: + + latin + a, b, c... (default) + Latin + A, B, C... + arabic + 1, 2, 3... + roman + i, ii, iii... + Roman + I, II, III... + greek + \\alpha, \\beta, \gamma... + Greek + \Alpha, \Beta, \Gamma... + + prefix : str, optional + prefix to all labels, e.g. "(". Default: None. + suffix : str, optional + suffix to all labels, e.g. ")". Default: None. + + x : float, optional + x-position, where the axis is a scale from 0-1. Default: 0. + y : float, optional + y-position, where the axis is a scale from 0-1. Default: 1.01. + + label_dos : bool, optional + label DoS axes. Only works with tp axes. Default: True. + """ + + if isinstance(ax, list): + ax = np.ravel(ax) + else: + ax = list(ax) + + fig = ax[0].get_figure() + if 'dos' in fig.__dict__ and fig.__dict__['dos'] and not label_dos: + ax = ax[:-1] + ax = list(ax[np.where(ax != None)]) + + presets = {'latin': list('abcdefghijklmnopqrstuvwxyz'), + 'Latin': list('ABCDEFGHIJKLMNOPQRSTUVWXYZ'), + 'arabic': np.array(range(len(ax))) + 1, + 'roman': 'i ii iii iv v vi vii viii ix x ' + 'xi xii xiii xiv xv xvi xvii xviii xix xx'.split(), + 'Roman': 'I II III IV V VI VII VIII IX X ' + 'XI XII XIII XIV XV XVI XVII XVIII XIX XX'.split(), + 'greek': ['$\\alpha$', '$\\beta$', '$\gamma$', '$\delta$', + '$\\varepsilon$', '$\zeta$', '$\eta$', '$\\theta$', + '$\iota$', '$\kappa$', '$\lambda$', '$\mu$', + '$\\nu$', '$\\xi$', 'o', '$\pi$', + '$\\rho$', '$\sigma$', '$\\tau$', '$\\upsilon$', + '$\phi$', '$\chi$', '$\psi$', '$\omega$'], + 'Greek': ['A', 'B', '$\Gamma$', '$\Delta$', + 'E', 'Z', 'H', '$\Theta$', + 'I', 'K', '$\Lambda$', 'M', + 'N', '$\Xi$', 'O', '$\Pi$', + 'P', '$\Sigma$', 'T', '$\\Upsilon$', + '$\Phi$', 'X', '$\Psi$', '$\Omega$']} + + if labels is None: + labels = presets[preset][:len(ax)] + if len(labels) < len(ax): + ax = ax[:len(labels)] + + for i, a in enumerate(ax): + a.text(x, y, prefix + str(labels[i]) + suffix, ha='left', + transform=a.transAxes) + + return
+
+ +
+
+
+ +
+ +
+

© Copyright 2021, Scanlon Materials Theory Group.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/_modules/tp/axes/one.html b/docs/_modules/tp/axes/one.html index 1d896ca..b7a3b61 100644 --- a/docs/_modules/tp/axes/one.html +++ b/docs/_modules/tp/axes/one.html @@ -3,7 +3,7 @@ - tp.axes.one — ThermoPlotter 1.0.0 documentation + tp.axes.one — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for tp.axes.small

+"""Provides pre-sized figures for paper-sized figures.
+
+Each function returns a figure, a set of axes or an array of sets of
+axes and an add_legend function. The legend function comes with a
+choice of positions and takes normal ax.legend arguments.
+
+Functions
+---------
+
+    one
+    one_colourbar
+    one_dos
+    one_dos_colourbar
+    two_h
+    two_h_colourbars
+    two_v
+    two_v_colourbars
+    three_h
+    three_h_colourbars
+    three_square
+    three_square_colourbars
+    four_square
+    four_square_colourbars
+"""
+
+import matplotlib.pyplot as plt
+from matplotlib.gridspec import GridSpec
+import tp
+import warnings
+
+warnings.filterwarnings("ignore", module="matplotlib")
+
+default_style = tp.settings.style()
+
+
[docs]def one(style=[]): + """A figure with a set of axes. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig, ax = plt.subplots(figsize=(8.6/2.54, 8.3/2.54)) + + plt.subplots_adjust(left=0.15, right=0.95, + bottom=0.12, top=0.95) + + names = [['in', 'inside'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'loc': 'center left', + 'bbox_to_anchor': (1, 0.5)}, + {'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.1), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') + + return fig, ax, add_legend
+ +
[docs]def one_colourbar(style=[]): + """A figure with a set of axes and colourbar space. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig, ax = plt.subplots(figsize=(10.5/2.54, 8.3/2.54)) + + plt.subplots_adjust(left=0.14, right=0.96, + bottom=0.12, top=0.95) + + names = [['in', 'inside'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'loc': 'center left', + 'bbox_to_anchor': (1.27, 0.5)}, + {'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.1), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') + + return fig, ax, add_legend
+ +
[docs]def one_dos(style=[]): + """A figure with a set of axes and a DoS-style attachment. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(11.05/2.54, 8.3/2.54)) + grid = GridSpec(1, 4) + ax = [fig.add_subplot(grid[0, :-1]), fig.add_subplot(grid[0, -1])] + fig.__dict__['dos'] = True # Helps positioning colourbars + + plt.subplots_adjust(left=0.12, right=0.95, + bottom=0.12, top=0.95, + wspace=0) + + names = [['in', 'inside'], + ['dos'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1, 0.5)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'axes': 0, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.1), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') + + return fig, ax, add_legend
+ +
[docs]def one_dos_colourbar(style=[]): + """A figure with axes, DoS-style attachment and colourbar space. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(12.2/2.54, 8.3/2.54)) + grid = GridSpec(1, 9) + ax = [fig.add_subplot(grid[0, :6]), fig.add_subplot(grid[0, 6:])] + fig.__dict__['dos'] = True # Helps positioning colourbars + + plt.subplots_adjust(left=0.1, right=0.95, + bottom=0.12, top=0.95, + wspace=0) + + names = [['in', 'inside'], + ['dos'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1.6, 0.5)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'axes': 0, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.1), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') + + return fig, ax, add_legend
+ +
[docs]def two_h(style=[]): + """A figure with two sets of axes horizontally. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(17.6/2.54, 8.3/2.54)) + grid = GridSpec(1, 9) + ax = [fig.add_subplot(grid[0, :4]), fig.add_subplot(grid[0, 5:])] + + plt.subplots_adjust(left=0.08, right=0.98, + bottom=0.12, top=0.95) + + names = [['lefthand'], + ['righthand', 'in', 'inside'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1, 0.5)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (1.15, 1), + 'ncol': 8}, + {'axes': 0, + 'loc': 'upper center', + 'bbox_to_anchor': (1.15, -0.1), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend
+ +
[docs]def two_h_colourbars(style=[]): + """A figure with two sets of axes horizontally with colourbars. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(22/2.54, 8.3/2.54)) + grid = GridSpec(1, 9) + ax = [fig.add_subplot(grid[0, :4]), fig.add_subplot(grid[0, 5:])] + + plt.subplots_adjust(left=0.08, right=0.98, + bottom=0.12, top=0.95) + + names = [['lefthand'], + ['righthand', 'in', 'inside'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1.27, 0.5)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (1.4, 1), + 'ncol': 8}, + {'axes': 0, + 'loc': 'upper center', + 'bbox_to_anchor': (1.4, -0.1), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend
+ +
[docs]def two_v(style=[]): + """A figure with two sets of axes vertically. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(8.9/2.54, 16.8/2.54)) + grid = GridSpec(15, 1) + ax = [fig.add_subplot(grid[:7, 0]), fig.add_subplot(grid[8:, 0])] + + plt.subplots_adjust(left=0.15, right=0.95, + bottom=0.06, top=0.98) + + names = [['top', 'in', 'inside'], + ['bottom'], + ['out', 'outside', 'above'], + ['below']] + locations = [{'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'axes': 1, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.1), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend
+ +
[docs]def two_v_colourbars(style=[]): + """A figure with two sets of axes vertically with colourbars. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(11.1/2.54, 16.8/2.54)) + grid = GridSpec(15, 1) + ax = [fig.add_subplot(grid[:7, 0]), fig.add_subplot(grid[8:, 0])] + + plt.subplots_adjust(left=0.15, right=0.95, + bottom=0.06, top=0.98) + + names = [['top', 'in', 'inside'], + ['bottom'], + ['out', 'outside', 'above'], + ['below']] + locations = [{'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'axes': 1, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.1), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend
+ +
[docs]def three_h(style=[]): + """A figure with three sets of axes horizontally. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(27/2.54, 8.3/2.54)) + grid = GridSpec(1, 14) + ax = [fig.add_subplot(grid[0, :4]), + fig.add_subplot(grid[0, 5:9]), + fig.add_subplot(grid[0, 10:])] + + plt.subplots_adjust(left=0.06, right=0.98, + bottom=0.12, top=0.95) + + names = [['lefthand'], + ['middle', 'centre', 'center'], + ['righthand', 'in', 'inside'], + ['right'], + ['above', 'outside', 'out'], + ['below']] + locations = [{'axes': 2, + 'loc': 'center left', + 'bbox_to_anchor': (1.29, 0.5)}, + {'axes': 1, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 8}, + {'axes': 1, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.1), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend
+ +
[docs]def three_h_colourbars(style=[]): + """A figure with three sets of axes horizontally and colourbars. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(33.8/2.54, 8.3/2.54)) + grid = GridSpec(1, 14) + ax = [fig.add_subplot(grid[0, :4]), + fig.add_subplot(grid[0, 5:9]), + fig.add_subplot(grid[0, 10:])] + + plt.subplots_adjust(left=0.06, right=0.98, + bottom=0.12, top=0.95) + + names = [['lefthand'], + ['middle', 'centre', 'center'], + ['righthand', 'in', 'inside'], + ['right'], + ['above', 'outside', 'out'], + ['below']] + locations = [{'axes': 2, + 'loc': 'center left', + 'bbox_to_anchor': (1.29, 0.5)}, + {'axes': 1, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 8}, + {'axes': 1, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.1), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend
+ +
[docs]def three_square(style=[], blank=2): + """Axes in a square with one missing. + + The legend is placed in the blank space by default. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + blank : int, optional + empty quadrant (numbered left to right then top to bottom). + + Returns + ------- + + figure + figure. + list + axes. + function + function to add a pre-positioned legend. + """ + + assert blank in [1, 2, 3, 4] + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(18.3/2.54, 16.6/2.54)) + + grid = GridSpec(15, 9) + ax = [[None if blank == 1 else fig.add_subplot(grid[:7, :4]), + None if blank == 2 else fig.add_subplot(grid[:7, 5:])], + [None if blank == 3 else fig.add_subplot(grid[8:, :4]), + None if blank == 4 else fig.add_subplot(grid[8:, 5:])]] + + plt.subplots_adjust(left=0.1, right=0.97, + bottom=0.07, top=0.97) + + names = [['topleft'], + ['topright'], + ['bottomleft'], + ['bottomright'], + ['blank', 'empty', 'out', 'outside', str(blank)]] + axes = [1, 0, 3, 2] + bbox = [(-0.8,0.5), (1.8,0.5), (-0.8, 0.5), (1.8,0.5)] + locations = [{'axes': axes[blank-1], + 'loc': 'center', + 'bbox_to_anchor': bbox[blank-1]}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, str(blank)) + + return fig, ax, add_legend
+ +
[docs]def three_square_colourbars(style=[], blank=2): + """Axes with colourbars in a square with one missing. + + The legend is placed in the blank space by default. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + blank : int, optional + empty quadrant (numbered left to right then top to bottom). + + Returns + ------- + + figure + figure. + list + axes. + function + function to add a pre-positioned legend. + """ + + assert blank in [1, 2, 3, 4] + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(22.7/2.54, 16.6/2.54)) + + grid = GridSpec(15, 9) + ax = [[None if blank == 1 else fig.add_subplot(grid[:7, :4]), + None if blank == 2 else fig.add_subplot(grid[:7, 5:])], + [None if blank == 3 else fig.add_subplot(grid[8:, :4]), + None if blank == 4 else fig.add_subplot(grid[8:, 5:])]] + + plt.subplots_adjust(left=0.1, right=0.97, + bottom=0.07, top=0.97) + + names = [['topleft'], + ['topright'], + ['bottomleft'], + ['bottomright'], + ['blank', 'empty', 'out', 'outside', str(blank)]] + axes = [1, 0, 3, 2] + bbox = [(-1.13,0.5), (2.13,0.5), (-1.13, 0.5), (2.13,0.5)] + locations = [{'axes': axes[blank-1], + 'loc': 'center', + 'bbox_to_anchor': bbox[blank-1]}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, str(blank)) + + return fig, ax, add_legend
+ +
[docs]def four_square(style=[]): + """A figure with four sets of axes in a square. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + list + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(18.2/2.54, 16.6/2.54)) + + grid = GridSpec(15,9) + ax = [[fig.add_subplot(grid[:7, :4]), fig.add_subplot(grid[:7, 5:])], + [fig.add_subplot(grid[8:, :4]), fig.add_subplot(grid[8:, 5:])]] + + plt.subplots_adjust(left=0.1, right=0.97, + bottom=0.07, top=0.97) + + names = [['topleft'], + ['topright', 'in', 'inside'], + ['bottomleft'], + ['bottomright'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1, -0.11)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (1.15, 1), + 'ncol': 8}, + {'axes': 2, + 'loc': 'upper center', + 'bbox_to_anchor': (1.15, -0.1), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend
+ +
[docs]def four_square_colourbars(style=[]): + """A figure with four sets of axes with colourbars in a square. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + list + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(22.7/2.54, 16.6/2.54)) + + grid = GridSpec(15,9) + ax = [[fig.add_subplot(grid[:7, :4]), fig.add_subplot(grid[:7, 5:])], + [fig.add_subplot(grid[8:, :4]), fig.add_subplot(grid[8:, 5:])]] + + plt.subplots_adjust(left=0.1, right=0.97, + bottom=0.07, top=0.97) + + names = [['topleft'], + ['topright', 'in', 'inside'], + ['bottomleft'], + ['bottomright'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1, -0.11)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (1.35, 1), + 'ncol': 8}, + {'axes': 2, + 'loc': 'upper center', + 'bbox_to_anchor': (1.35, -0.1), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend
+
+ +
+
+
+ +
+ +
+

© Copyright 2021, Scanlon Materials Theory Group.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/_modules/tp/axes/three.html b/docs/_modules/tp/axes/three.html index f102f63..36d9afa 100644 --- a/docs/_modules/tp/axes/three.html +++ b/docs/_modules/tp/axes/three.html @@ -3,7 +3,7 @@ - tp.axes.three — ThermoPlotter 1.0.0 documentation + tp.axes.three — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for tp.cli.options

+"""Provides groups of options to streamline the CLI
+
+Functions
+---------
+
+    direction_option
+    directions_option
+    doping_type_option
+    doping_option
+    dopings_option
+    dos_function
+    input_argument
+    inputs_function
+    interpolate_options
+    kpoints_options
+    legend_options
+    line_options
+    fill_options
+    plot_io_function
+    temperature_option
+    verbose_option
+    xy_limit_options
+    c_limit_options
+"""
+
+import click
+
+
[docs]def direction_option(f): + """Option for singular option for anisotropic data.""" + + f = click.option('-d', '--direction', + help='Direction(s) for anisotropic data.', + type=click.Choice(['a', 'b', 'c', + 'x', 'y', 'z', + 'average', 'avg', + 'normal', 'norm'], + case_sensitive=False), + default='avg', + show_default=True)(f) + + return f
+ +
[docs]def directions_option(f): + """Option for multiple directions for anisotropic data.""" + + f = click.option('-d', '--direction', + help='Direction(s) for anisotropic data.', + multiple=True, + type=click.Choice(['a', 'b', 'c', + 'x', 'y', 'z', + 'average', 'avg', + 'normal', 'norm'], + case_sensitive=False), + default=['avg'], + show_default=True)(f) + + return f
+ +
[docs]def doping_type_option(f): + """Option for doping type.""" + + f = click.option('-t', '--type', 'dtype', + help='Type of doping.', + type=click.Choice(['n', 'p']), + default='n', + show_default=True)(f) + + return f
+ +
[docs]def doping_option(f): + """Option for a doping concentration.""" + + f = click.option('-n', '--concentration', 'doping', + help='Doping concentration (will be rounded).', + default=1.e19, + type=float, + show_default=True)(f) + + return f
+ +
[docs]def dopings_option(f): + """Option for doping concentrations.""" + + f = click.option('-n', '--concentration', 'doping', + help='Doping concentration(s) (will be rounded).', + multiple=True, + default=[1.e19], + type=float, + show_default=True)(f) + + return f
+ +
[docs]def dos_function(dosargs=['-c', '--colour']): + if isinstance(dosargs, str): + dosargs = [dosargs] + def dos_options(f): + """Options for DoS plots.""" + + f = click.option('-p', '--poscar', + help='POSCAR path. Ignored if --atoms specified.', + type=click.Path(file_okay=True, dir_okay=False), + default='POSCAR', + show_default=True)(f) + f = click.option('-a', '--atoms', + help='Atoms in POSCAR order. Repeated names have ' + 'their contributions summed, or different names ' + 'can be used to separate environments. E.g. ' + '"Ba 1 Sn 1 O 3", "Ba Sn O O O" and "Ba Sn O 3" ' + 'are all valid and equivalent. ' + 'Overrides --poscar.')(f) + f = click.option('--sigma', + help='Standard deviation of Gaussian broadening. 0.2 ' + 'is a good place to start. Does not know if ' + 'you\'ve already broadened it. Off by default.', + type=float, + default=None)(f) + f = click.option('--projected/--notprojected', + help='Plot atom-projected DoS. [default: projected]', + default=True, + show_default=False)(f) + f = click.option(*dosargs, + help='Colour(s) in POSCAR order with total at the ' + 'end or colourmap name. If --notprojected, a ' + 'single colour can be specified. Total colour ' + 'is overridden by --total-colour.', + multiple=True, + default=['tab10'], + show_default=True)(f) + f = click.option('-t', '--total/--nototal', + help='Plot total DoS. [default: nototal]', + default=False, + show_default=False)(f) + f = click.option('--total-label', + help='Label for the total line.', + default='Total', + show_default=True)(f) + f = click.option('--total-colour', + help='Colour for the total line. Overrides --colour.')(f) + + return f + return dos_options
+ +
[docs]def inputs_function(name='filenames', nargs=-1): + def inputs_argument(f): + """Option for input files.""" + f = click.argument(name, + type=click.Path(exists=True, file_okay=True, + dir_okay=False), + nargs=nargs)(f) + + return f + return inputs_argument
+ +
[docs]def interpolate_options(f): + """Options for interpolation.""" + + f = click.option('-i', '--interpolate', + help='Number of points to interpolate to on each axis.', + type=click.IntRange(1), + default=200, + show_default=True)(f) + f = click.option('--kind', + help='Interpolation kind.', + default='linear', + show_default=True)(f) + + return f
+ +
[docs]def kpoints_options(f): + """Group of options for handling KPOINTS files.""" + + f = click.option('-k', '--kpoints', '-i', '--ibzkpt', + help='KPOINTS/IBZKPT file. Overrides --mesh.', + type=click.Path(exists=True, + file_okay=True, dir_okay=False))(f) + f = click.option('-m', '--mesh', + help='k-point mesh. Overridden by --kpoints.', + nargs=3, + type=int)(f) + f = click.option('-p', '--poscar', + help='POSCAR path.', + type=click.Path(file_okay=True, dir_okay=False), + default='POSCAR', + show_default=True)(f) + + return f
+ +
[docs]def legend_function(toggle=True, label=True): + def legend_options(f): + """Group of options for plot legends.""" + + if label: + f = click.option('-l', '--label', + help='Legend label(s).', + multiple=True, + type=str, + default=None)(f) + f = click.option('--legend_title', + help='Legend title.')(f) + if toggle: + f = click.option('--legend/--nolegend', + help='Show legend. [default: legend]', + default=True, + show_default=False)(f) + f = click.option('--location', + help='Legend location. Accepts strings such as ' + 'above and below, as well as 1-indexed ' + 'ordinals corresponding to inside those axes', + type=str)(f) + + return f + return legend_options
+ +
[docs]def line_options(f): + """Group of options for line plots""" + + f = click.option('--linestyle', + help='linestyle(s).', + multiple=True, + default=['solid'], + type=str, + show_default=True)(f) + f = click.option('-m', '--marker', + help='Marker(s).', + multiple=True, + default=[None], + type=str)(f) + + return f
+ +
[docs]def fill_options(f): + """Group of options for fillable line plots""" + + f = click.option('-f', '--fill/--nofill', + help='Fill under line. [default: fill]', + default=True, + show_default=False)(f) + f = click.option('--fillalpha', + help='Fill opacity (0-1). Only works if --colour is #RRGGBB.', + type=click.FloatRange(0, 1), + default=0.2, + show_default=True)(f) + + f = click.option('--line/--noline', + help='Plot line. [default: line]', + default=True, + show_default=False)(f) + + return f
+ +
[docs]def plot_io_function(name): + def plot_io_options(f): + """Group of options for plot file I/O.""" + + f = click.option('-s', '--style', + help='Style sheet to overlay. Later ones override ' + 'earlier ones.', + multiple=True, + default=[], + type=str, + show_default=False)(f) + f = click.option('--large/--small', + help='Axes size. [default: small]', + default=False, + show_default=False)(f) + f = click.option('--save/--nosave', + help='Write to file. [default: save]', + default=True, + show_default=False)(f) + f = click.option('--show/--noshow', + help='Show plot. [default: noshow]', + default=False, + show_default=False)(f) + f = click.option('--extension', + help='Output extension(s). Requires --save.', + multiple=True, + default=['pdf'], + type=str, + show_default=True)(f) + f = click.option('-o', '--output', + help='Output filename, sans extension.', + default=name, + show_default=True)(f) + + return f + return plot_io_options
+ +
[docs]def temperature_option(f): + """Option for temperature selection.""" + + f = click.option('-t', '--temperature', + help='Temperature (by default in K).', + type=click.FloatRange(0), + default=300., + show_default=True)(f) + + return f
+ +
[docs]def verbose_option(f): + """Option for verbose output.""" + + f = click.option('--verbose/--notverbose', + help='Output plot conditions. [default: verbose]', + default=True, + show_default=False)(f) + + return f
+ +
[docs]def xy_limit_options(f): + """Options for x and y axes limits.""" + + f = click.option('--xmin', + help='Override minimum x.', + type=float)(f) + f = click.option('--xmax', + help='Override maximum x.', + type=float)(f) + f = click.option('--ymin', + help='Override minimum y.', + type=float)(f) + f = click.option('--ymax', + help='Override maximum y.', + type=float)(f) + + return f
+ +
[docs]def c_limit_options(f): + """Options for colour axes limits.""" + + f = click.option('--cmin', + help='Override minimum colour value.', + type=float)(f) + f = click.option('--cmax', + help='Override maximum colour value.', + type=float)(f) + + return f
+
+ +
+
+
+ +
+ +
+

© Copyright 2021, Scanlon Materials Theory Group.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/_modules/tp/data/aniso.html b/docs/_modules/tp/data/aniso.html deleted file mode 100644 index 5d7eb9d..0000000 --- a/docs/_modules/tp/data/aniso.html +++ /dev/null @@ -1,466 +0,0 @@ - - - - - - - - - - tp.data.aniso — ThermoPlotter 1.0.0 documentation - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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- -

Source code for tp.data.aniso

-"""Functions for resolving anisotropic variables.
-
-Naming convention: number indicates ordinal to be resolved; a lone
-number indicates the form [x, y, z] (or [xx, yy, zz, yz, xz, xy] etc.),
-while matrix_number indicates a three by three matrix.
-"""
-
-import numpy as np
-
-
[docs]def one(data, direction='avg'): - """Resolves first-index anisotropy. - - Arguments - --------- - - data : array-like - anisotropic variable. - direction : str, optional - direction to resolve. Accepts a-c/ x-y, average/ avg. or - normal/ norm. Default: average. - - Returns - ------- - - list - resolved variable. - """ - - def a(data): return np.array(data)[0] - def b(data): return np.array(data)[1] - def c(data): return np.array(data)[2] - def avg(data): return np.mean([a(data), b(data), c(data)], axis=0) - def norm(data): - n = np.sqrt(np.sum(np.power([a(data), b(data), c(data)], 2), axis=0)) - return n - - dirn = {'a': a, 'b': b, 'c': c, 'x': a, 'y': b, 'z': c, - 'avg': avg, 'average': avg, 'norm': norm, 'normal': norm} - - assert direction in dirn, '{} unrecognised. Direction must be in {}.'.format( - direction, ', '.join(dirn)) - - data2 = dirn[direction](data) - - return data2
- -
[docs]def two(data, direction='avg'): - """Resolves second-index anisotropy. - - Arguments - --------- - - data : array-like - anisotropic variable. - direction : str, optional - direction to resolve. Accepts a-c/ x-y, average/ avg. or - normal/ norm. Default: average. - - Returns - ------- - - list - resolved variable. - """ - - def a(data): return np.array(data)[:,0] - def b(data): return np.array(data)[:,1] - def c(data): return np.array(data)[:,2] - def avg(data): return np.mean([a(data), b(data), c(data)], axis=0) - def norm(data): - n = np.sqrt(np.sum(np.power([a(data), b(data), c(data)], 2), axis=0)) - return n - - dirn = {'a': a, 'b': b, 'c': c, 'x': a, 'y': b, 'z': c, - 'avg': avg, 'average': avg, 'norm': norm, 'normal': norm} - - assert direction in dirn, '{} unrecognised. Direction must be in {}.'.format( - direction, ', '.join(dirn)) - - return dirn[direction](data)
- -
[docs]def three(data, direction='avg'): - """Resolves third-index anisotropy. - - Arguments - --------- - - data : array-like - anisotropic variable. - direction : str, optional - direction to resolve. Accepts a-c/ x-y, average/ avg. or - normal/ norm. Default: average. - - Returns - ------- - - list - resolved variable. - """ - - def a(data): return np.array(data)[:,:,0] - def b(data): return np.array(data)[:,:,1] - def c(data): return np.array(data)[:,:,2] - def avg(data): return np.mean([a(data), b(data), c(data)], axis=0) - def norm(data): - n = np.sqrt(np.sum(np.power([a(data), b(data), c(data)], 2), axis=0)) - return n - - dirn = {'a': a, 'b': b, 'c': c, 'x': a, 'y': b, 'z': c, - 'avg': avg, 'average': avg, 'norm': norm, 'normal': norm} - - assert direction in dirn, '{} unrecognised. Direction must be in {}.'.format( - direction, ', '.join(dirn)) - - return dirn[direction](data)
- -
[docs]def four(data, direction='avg'): - """Resolves fourth-index anisotropy. - - Arguments - --------- - - data : array-like - anisotropic variable. - direction : str, optional - direction to resolve. Accepts a-c/ x-y, average/ avg. or - normal/ norm. Default: average. - - Returns - ------- - - list - resolved variable. - """ - - def a(data): return np.array(data)[:,:,:,0] - def b(data): return np.array(data)[:,:,:,1] - def c(data): return np.array(data)[:,:,:,2] - def avg(data): return np.mean([a(data), b(data), c(data)], axis=0) - def norm(data): - n = np.sqrt(np.sum(np.power([a(data), b(data), c(data)], 2), axis=0)) - return n - - dirn = {'a': a, 'b': b, 'c': c, 'x': a, 'y': b, 'z': c, - 'avg': avg, 'average': avg, 'norm': norm, 'normal': norm} - - assert direction in dirn, '{} unrecognised. Direction must be in {}.'.format( - direction, ', '.join(dirn)) - - return dirn[direction](data)
- -
[docs]def matrix_one(data, direction='avg'): - """Resolves third-index anisotropy for matrix representations. - - Arguments - --------- - - data : array-like - anisotropic variable. - direction : str, optional - direction to resolve. Accepts a-c/ x-y, average/ avg. or - normal/ norm. Default: average. - - Returns - ------- - - list - resolved variable. - """ - - def a(data): return np.array(data)[0,0] - def b(data): return np.array(data)[1,1] - def c(data): return np.array(data)[2,2] - def avg(data): return np.mean([a(data), b(data), c(data)], axis=0) - def norm(data): - n = np.sqrt(np.sum(np.power([a(data), b(data), c(data)], 2), axis=0)) - return n - - dirn = {'a': a, 'b': b, 'c': c, 'x': a, 'y': b, 'z': c, - 'avg': avg, 'average': avg, 'norm': norm, 'normal': norm} - - assert direction in dirn, '{} unrecognised. Direction must be in {}.'.format( - direction, ', '.join(dirn)) - - return dirn[direction](data)
- -
[docs]def matrix_two(data, direction='avg'): - """Resolves third-index anisotropy for matrix representations. - - Arguments - --------- - - data : array-like - anisotropic variable. - direction : str, optional - direction to resolve. Accepts a-c/ x-y, average/ avg. or - normal/ norm. Default: average. - - Returns - ------- - - list - resolved variable. - """ - - def a(data): return np.array(data)[:,0,0] - def b(data): return np.array(data)[:,1,1] - def c(data): return np.array(data)[:,2,2] - def avg(data): return np.mean([a(data), b(data), c(data)], axis=0) - def norm(data): - n = np.sqrt(np.sum(np.power([a(data), b(data), c(data)], 2), axis=0)) - return n - - dirn = {'a': a, 'b': b, 'c': c, 'x': a, 'y': b, 'z': c, - 'avg': avg, 'average': avg, 'norm': norm, 'normal': norm} - - assert direction in dirn, '{} unrecognised. Direction must be in {}.'.format( - direction, ', '.join(dirn)) - - return dirn[direction](data)
- -
[docs]def matrix_three(data, direction='avg'): - """Resolves third-index anisotropy for matrix representations. - - Arguments - --------- - - data : array-like - anisotropic variable. - direction : str, optional - direction to resolve. Accepts a-c/ x-y, average/ avg. or - normal/ norm. Default: average. - - Returns - ------- - - list - resolved variable. - """ - - def a(data): return np.array(data)[:,:,0,0] - def b(data): return np.array(data)[:,:,1,1] - def c(data): return np.array(data)[:,:,2,2] - def avg(data): return np.mean([a(data), b(data), c(data)], axis=0) - def norm(data): - n = np.sqrt(np.sum(np.power([a(data), b(data), c(data)], 2), axis=0)) - return n - - dirn = {'a': a, 'b': b, 'c': c, 'x': a, 'y': b, 'z': c, - 'avg': avg, 'average': avg, 'norm': norm, 'normal': norm} - - assert direction in dirn, '{} unrecognised. Direction must be in {}.'.format( - direction, ', '.join(dirn)) - - return dirn[direction](data)
-
- -
- -
-
- -
- -
-

- © Copyright 2021, Scanlon Materials Theory Group. - -

-
- - - - Built with Sphinx using a - - theme - - provided by Read the Docs. - -
-
-
- -
- -
- - - - - - - - - - - \ No newline at end of file diff --git a/docs/_modules/tp/data/load.html b/docs/_modules/tp/data/load.html index 0a481bc..57d08e8 100644 --- a/docs/_modules/tp/data/load.html +++ b/docs/_modules/tp/data/load.html @@ -3,7 +3,7 @@ - tp.data.load — ThermoPlotter 1.0.0 documentation + tp.data.load — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for tp.data.utilities

+"""Resolves quantities by temperature and/ or direction.
+
+Reads variables and selects specific conditions. Requires
+['meta']['dimensions'] subdictionaries provided by tp load modules.
+
+Functions
+---------
+
+    merge:
+        merge data from multiple files.
+    resolve:
+        selects data based on dependent variables.
+"""
+
+import numpy as np
+import warnings
+from copy import deepcopy
+
+
[docs]def merge(data, dependent): + """Merges data dictionaries with shared dependent variables. + + Particularly with amset in mind, to relieve memory constraints. + Currently works for one dependent variable, so looping will often + be required. An output in the form [ab,cd] would require three + merges: a to b, c to d and ab to cd (or a to c etc.). + + Arguments + --------- + + data : list of dicts + data to merge. Requires tp metadata and dependent variable. + dependent : string + dependent variable. + + Returns + ------- + + dict + merged data. + """ + depi = [list(range(len(data[0][dependent])))] + data2 = {dependent: data[0][dependent], + 'meta': data[0]['meta']} + for d in data[1:]: + depi.append([d[dependent].index(d2) for d2 in d[dependent]\ + if d2 not in data[0][dependent]]) + data2[dependent].extend(np.array(d[dependent])[depi[-1]]) + + for key in data[0].keys(): + if key in [dependent, 'meta']: + continue + else: + present = True + for d in data[1:]: + if key not in d.keys(): + present = False + break + if present and dependent in data[0]['meta']['dimensions'][key]: + axis = data[0]['meta']['dimensions'][key].index(dependent) + for d in data: + d[key] = np.swapaxes(d[key], axis, 0) + data2[key] = np.concatenate([np.array(data[i][key])[depi[i]] for i in range(len(data))], axis=0) + for d in data: + d[key] = np.swapaxes(d[key], 0, axis) + elif key not in data2 and key in data[0]: + data2[key] = data[0][key] + + return data2
+ +
[docs]def resolve(data, quantities, **kwargs): + """Selects particular values of arbitrary quantities. + + Requires the meta/dimensions dictionaries found in later versions + of tp. Currently cannot accept dictionary keys (e.g. dtype='n') if + they are not in the 0th index. + + Arguments + --------- + + data : dict + data with meta/dimensions dictionaries and quantities. + quantities : array-like or str + quantities to resolve + + kwargs + dimesions to resolve. Rounds to nearest available value. + Common options include: + + direction + direction to resolve, accepts x-z/, a-c, + average/ avg/ mean/ arithmetic/ arith, or + norm/ normal or harmonic/ harm. + dtype + n or p. + stype + codes from amset, e.g. IMP, or overall. + doping + concentration, not to be confused with dtype. + temperature + temperature. + + Returns + ------- + + dict + resolved data. + """ + + data = deepcopy(data) # sever the link to enable the original data to be reused + if 'meta' not in data or 'dimensions' not in data['meta']: + raise Exception('data must have a meta subdictionary with a ' + 'dimensions subdictionary.') + if isinstance(quantities, str): + quantities = quantities.split() + direction = {'a': 0, 'b': 1, 'c': 2, + 'x': 0, 'y': 1, 'z': 2} + + # make sure dictionaries are dealt with first + keys, vals = [], [] + for key, val in kwargs.items(): + if isinstance(val, str) and key != 'direction': + keys.insert(0, key) + vals.insert(0, val) + else: + keys.append(key) + vals.append(val) + + for q in quantities: + if q not in data['meta']['dimensions']: + warnings.warn('{} not in dimensions. Skipping.'.format(q)) + continue + for key, val in zip(keys, vals): + if val is None: + continue + if key != 'direction': + if key not in data and key not in ['dtype', 'stype']: + warnings.warn('{} not in data. Skipping.'.format(key)) + continue + if key not in data['meta']['dimensions'][q]: + continue + if isinstance(val, str): + data['meta'][key] = val + for i, d in enumerate(data['meta']['dimensions'][q]): + if d == key: + if i == 0: + del data['meta']['dimensions'][q][i] + if key in data and val in data[key]: + pos = data[key].index(val) + data[q] = data[q][pos] + else: + data[q] = data[q][val] + data['meta'][key] = val + break + else: + warnings.warn('Does not currently work ' + 'unless strings are in ' + 'the 0th index.') + break + elif isinstance(val, (int, float, list, np.ndarray)): + if isinstance(val, (int, float)): + index = np.abs(np.subtract(data[key], val)).argmin() + else: + index = np.sqrt(np.sum(np.square( + np.subtract(data[key], val)), axis=1)).argmin() + data['meta'][key] = data[key][index] + for i, d in enumerate(data['meta']['dimensions'][q]): + if d == key: + del data['meta']['dimensions'][q][i] + data[q] = np.moveaxis(data[q], i, 0) + data[q] = data[q][index] + data['meta'][key] = data[key][index] + break + else: # if key == 'direction': + while True: + for i, d in enumerate(data['meta']['dimensions'][q]): + if d in [3, 6]: + del data['meta']['dimensions'][q][i] + data[q] = np.moveaxis(data[q], i, 0) + if val in direction: + data[q] = data[q][direction[val]] + elif val in ['mean', 'arithmetic', 'arith', 'average', 'avg']: + if len(data['meta']['dimensions'][q]) > i and \ + data['meta']['dimensions'][q][i] == 3: + # if this is a 3x3 array + del data['meta']['dimensions'][q][i] + data[q] = np.moveaxis(data[q], i+1, 1) + data[q] = np.average([data[q][0][0], + data[q][1][1], + data[q][2][2]], + axis=0) + else: + # if this is a 3x1 or 6x1 array + data[q] = np.average(data[q][:3], axis=0) + data['meta'][key] = 'arithmetic mean' + elif val in ['norm', 'normal']: + if len(data['meta']['dimensions'][q]) > i and \ + data['meta']['dimensions'][q][i] == 3: + # if this is a 3x3 array + del data['meta']['dimensions'][q][i] + data[q] = np.moveaxis(data[q], i+1, 1) + data[q] = np.square(data[q][0][0]) \ + + np.square(data[q][1][1]) \ + + np.square(data[q][2][2]) + data[q] = np.sqrt(data[q]) + else: + # if this is a 3x1 or 6x1 array + data[q] = np.square(data[q][0]) \ + + np.square(data[q][1]) \ + + np.square(data[q][2]) + data[q] = np.sqrt(data[q]) + data['meta'][key] = 'norm' + elif val in ['harmonic', 'harm']: + if len(data['meta']['dimensions'][q]) > i and \ + data['meta']['dimensions'][q][i] == 3: + # if this is a 3x3 array + del data['meta']['dimensions'][q][i] + data[q] = np.moveaxis(data[q], i+1, 1) + data[q] = 1/np.average([1/data[q][0][0], + 1/data[q][1][1], + 1/data[q][2][2]], + axis=0) + else: + # if this is a 3x1 or 6x1 array + data[q] = 1/np.average([1/data[q][0], + 1/data[q][1], + 1/data[q][2]], + axis=0) + data['meta'][key] = 'harmonic mean' + break + else: + break + + return data
+
+ +
+
+
+ +
+ +
+

© Copyright 2021, Scanlon Materials Theory Group.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/_modules/tp/plot/colour.html b/docs/_modules/tp/plot/colour.html index e613221..9ca0d08 100644 --- a/docs/_modules/tp/plot/colour.html +++ b/docs/_modules/tp/plot/colour.html @@ -3,7 +3,7 @@ - tp.plot.colour — ThermoPlotter 1.0.0 documentation + tp.plot.colour — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for tp.setup.vasp

+"""Helps set up VASP calculations.
+
+Functions
+---------
+
+    gen_ibz
+        generate irreducible kpoints
+    get_kpar
+        gives kpar suggestions based on kpoints
+    get_kpoints
+        generates kpoints file including zero-weighted kpoints
+"""
+
+import numpy as np
+import pymatgen as pmg
+from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer
+from pymatgen.io.vasp.inputs import Kpoints, Poscar
+
+
[docs]def gen_ibz(mesh, poscar='POSCAR', symprec=1e-5): + """Generates the irreducible kpoints and weights for a mesh and + material. + + Arguments + --------- + + mesh : array-like + 3x1 kpoint mesh. + + poscar : str or pmg.io.vasp.inputs.Poscar, optional + path to POSCAR file or pmg Poscar object. Default: POSCAR. + symprec : float, optional + symmetry precision. Default: 1e-5. + + Returns + ------- + + np.array + irreducible kpoints. + np.array + weights. + """ + + if isinstance(poscar, str): + sg = SpacegroupAnalyzer(Poscar.from_file(poscar).structure, + symprec=symprec) + elif isinstance(poscar, pmg.io.vasp.inputs.Poscar): + sg = SpacegroupAnalyzer(poscar.structure, symprec=symprec) + ibz = sg.get_ir_reciprocal_mesh(mesh=mesh) + + kpts = np.array([list(k[0]) for k in ibz]) + weights = np.array([k[1] for k in ibz]) + + return kpts, weights
+ +
[docs]def get_kpar(kpoints, poscar='POSCAR', symprec=1e-5): + """Suggests KPARs for a set of kpoints and material. + + Ignores zero-weighted kpoints. + + Arguments + --------- + + kpoints : array-like or str or pmg.io.vasp.inputs.Kpoints + path to KPOINTS or IBZKPT file or 3x1 kpoint mesh or list of + kpoint weights or list of kpoints or pmg Kpoints object. + Lists of kpoints or weights should be 2D, and zero-weighted + kpoints cannot be ignored in the case of lists of kpoints or + KPOINTS files without weights. + + poscar : str or pmg.io.vasp.inputs.Poscar, optional + path to POSCAR file or pmg Poscar object. Default: POSCAR. + symprec : float, optional + symmetry precision if mesh given. Default: 1e-5. + + Returns + ------- + + np.array + potential KPARs in ascending order. + """ + + if isinstance(kpoints, (str, pmg.io.vasp.inputs.Kpoints)): + if isinstance(kpoints, str): # KPOINTS file + weights = Kpoints.from_file(kpoints).kpts_weights + mesh = Kpoints.from_file(kpoints).kpts + else: # pmg Kpoints object + weights = kpoints.kpts_weights + mesh = kpoints.kpts + + if weights is not None: # weighted kpoints + weighted = len(np.array(weights).nonzero()[0]) + else: + if np.shape(mesh) == (1, 3): # automatic mesh + _, weights = gen_ibz(mesh, poscar, symprec) + weighted = len(weights) + + else: # unweighted kpoints + weighted = len(Kpoints.from_file(kpoints).kpts) + + elif len(np.shape(kpoints)) == 1: # mesh + kpoints, weights = gen_ibz(kpoints, poscar, symprec) + weighted = len(weights.nonzero()[0]) + + elif len(np.shape(kpoints)) == 2: # list... + if len(kpoints[0]) == 3: # ...of kpoints + weighted = len(kpoints) + + else: # ...of weights + weighted = len(np.array(kpoints).nonzero()[0]) + + # finds the factors of the number of kpoints + kpar = [] + for n in range(1, int(np.ceil(np.sqrt(weighted))) + 1): + if weighted % n == 0: + kpar.append(n) + kpar.append(weighted / n) + + return [int(k) for k in np.sort(np.unique(kpar))]
+ +
[docs]def get_kpoints(kpoints, zero_weighted=None, poscar='POSCAR', output='KPOINTS'): + """Generates a KPOINTS file, including optional zero-weighted + kpoints, for kpoint mesh(es) or IBZKPT files and a material. + + This will create a file if you supply it with KPOINTS meshes, + however this is purportedly not necessarily the same as what vasp + would do. To avoid this possibility, we recommend supplying two + IBZKPT files, which this will stitch together. + + Arguments + --------- + + kpoints : str or array-like or pmg.io.vasp.inputs.Kpoints + IBZKPT file path or pmg Kpoints object or 3x1 kpoint mesh. + + zero-weighted : str or array-like or pmg.io.vasp.inputs.Kpoints, optional + IBZKPT file path or pmg Kpoints object or 3x1 kpoint mesh. + Default: no zero-weighted kpoints. + poscar : str or pmg.io.vasp.inputs.Poscar, optional + path to POSCAR file or pmg Poscar object. Default: POSCAR. + output : str, optional + output filename. Default: KPOINTS. + + Returns + ------- + + None + writes to file + """ + + if isinstance(kpoints, (str, pmg.io.vasp.inputs.Kpoints)): + known = False + if isinstance(kpoints, str): + f = Kpoints.from_file(kpoints) + else: + f = kpoints + kpts = f.kpts + weights = f.kpts_weights + else: + known = True + kpts, weights = gen_ibz(kpoints, poscar) + labels = list(np.full(len(kpts), '')) + if known: + labels[0] = '{} x {} x {} mesh'.format(kpoints[0], kpoints[1], kpoints[2]) + else: + labels[0] = 'weighted mesh' + + if zero_weighted is not None: + if isinstance(zero_weighted, (str, pmg.io.vasp.inputs.Kpoints)): + known = False + if isinstance(zero_weighted, str): + zkpts = Kpoints.from_file(zero_weighted).kpts + else: + zkpts = zero_weighted.kpts + else: + known = True + zkpts, _ = gen_ibz(zero_weighted, poscar) + kpts = np.concatenate((kpts, zkpts)) + weights = np.concatenate((weights, np.zeros(len(zkpts)))) + zlabels = list(np.full(len(zkpts), ' ')) + if known: + zlabels[0] = '{} x {} x {} zero-weighted mesh'.format( + zero_weighted[0], zero_weighted[1], zero_weighted[2]) + else: + zlabels[0] = 'zero-weighted mesh' + labels = np.concatenate((labels, zlabels)) + + f = Kpoints(kpts=kpts, kpts_weights=list(weights), num_kpts=len(kpts), + labels=list(labels), style='Reciprocal', + comment='Generated with tp') + f.write_file(output) + + return
+
+ +
+
+
+ +
+ +
+

© Copyright 2021, Scanlon Materials Theory Group.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/_sources/contents.rst.txt b/docs/_sources/contents.rst.txt index 6be9be5..c934733 100644 --- a/docs/_sources/contents.rst.txt +++ b/docs/_sources/contents.rst.txt @@ -1,21 +1,22 @@ -.. ThermoPlotter documentation master file, created by - sphinx-quickstart on Fri Dec 4 12:31:48 2020. - You can adapt this file completely to your liking, but it should at least - contain the root `toctree` directive. - -ThermoPlotter -============= - -.. toctree:: - :maxdepth: 3 - - gallery - Introduction - Python Package - -Indices and tables -================== - -* :ref:`genindex` -* :ref:`modindex` -* :ref:`search` +.. ThermoPlotter documentation master file, created by + sphinx-quickstart on Fri Dec 4 12:31:48 2020. + You can adapt this file completely to your liking, but it should at least + contain the root `toctree` directive. + +ThermoPlotter +============= + +.. toctree:: + :maxdepth: 3 + + Gallery + Tutorials + Introduction + Python Package + +Indices and tables +================== + +* :ref:`genindex` +* :ref:`modindex` +* :ref:`search` diff --git a/docs/_sources/gallery.rst.txt b/docs/_sources/gallery.rst.txt index 2c43bb9..9756bc5 100644 --- a/docs/_sources/gallery.rst.txt +++ b/docs/_sources/gallery.rst.txt @@ -1,109 +1,146 @@ -------- -Gallery -------- - -.. hint:: - Click on the images to see the script which generated them. - -At its simplest, ``ThermoPlotter`` is a way to quickly plot useful data -from either a python script or the command line. - -.. image:: figures/ztmap.png - :alt: A heatmap of ZT against carrier concentration and temperature - :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/ztmap/plot-zt.py - -Click on the plot to see the script, or one could use - -.. code-block:: bash - - tp-ztmap boltztrap.hdf5 -k kappa-m.hdf5 -c #800080 -d x - -A related plot we hope people find useful is the kappa-target plot, -which calculates the lattice thermal conductivity required to reach a -ZT, in this case 2. - -.. image:: figures/kappa-target.png - :alt: A heatmap of target lattice thermal conductivity against carrier concentration and temperature - :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/kappa-target/plot-kappa-target.py - -.. code-block:: bash - - tp-kappa-target boltztrap.hdf5 -c #008080 -d x - -Slightly more complex plots also with command line scripts are the -phonon dispersions: - -.. image:: figures/multiphon.png - :alt: A plot converging phonon dispersions against supercell size - :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/multiphon/plot-multiphon.py - -.. code-block:: bash - - tp-converge-phonons -l 111 222 333 444 555 -t Supercell\ Size - -.. image:: figures/phonons.png - :alt: A phonon dispersion and DoS - :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/phonons/plot-phonons.py - -.. code-block:: bash - - tp-phonons band.yaml -c #ff8000 -d projected_dos.dat --doscolour #ffff00 #00ffff - -This is where some of the more useful functions of ``ThermoPlotter`` -come in, e.g. the rescaling of the x axis in the former plot, and the -simplicity of compund plots in the latter. - -There are other `command-line scripts`_, but the main functionality is -intended as a python package, which enables much more customisable -plotting, to enable nicely formatted multi-axes plots - -.. _command-line scripts: https://github.com/SMTG-UCL/ThermoPlotter/tree/master/scripts - -.. image:: figures/cumkappa.png - :alt: Cumulative kappa against frequency and mean free path, broken down by direction - :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/cumkappa/plot-cumkappa.py - -and ones where multiple plots are on the same axes, to highlight -particular interactions. - -.. image:: figures/waterfall.png - :alt: A plot of mean free path and lattice thermal conductivity against frequency overlaid on a DoS - :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/waterfall/plot-waterfall.py - -As well as projecting third-order phonon properties onto each other as -above, so below we see there are also a number of functions for -projecting these properties onto phonon dispersions. The former is an -oft plotted widening of the bands due to scattering,\ :sup:`1` and the -latter shows the same data, but in a more quantitative way. - -.. image:: figures/wideband.png - :alt: A phonon dispersion where widened bands show phonon scattering - :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/wideband/plot-wideband.py - -.. code-block:: bash - - tp-wideband band.yaml kappa-m.hdf5 -c #000000 #ff0000 -s dark_background - -.. image:: figures/prophon.png - :alt: A phonon dispersion where dark colours show phonn scattering - :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/projected-phonons/plot-projected-phonons.py - -Through the python interface it is also possible to use individual parts -of the code in ones own packages, for example the custom colourmaps, -outside the scope of the package at large. - -Reference ---------- - -.. code-block:: bibtex - - @article{Maradudin1962, - title={Scattering of neutrons by an anharmonic crystal}, - author={Maradudin, AA and Fein, AE}, - journal={Physical Review}, - volume={128}, - number={6}, - pages={2589}, - year={1962}, - publisher={APS} - } +------- +Gallery +------- + +This is a gallery of some things you can do in ThermoPlotter with brief +explanations. More details on each of the plots, including the scripts +and specific commands used are available in the `examples`_, and we +also have `tutorials`_! + +.. _examples: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/ +.. _tutorials: https://smtg-ucl.github.io/ThermoPlotter/tutorials.html + +.. hint:: + Click on the images to see the script which generated them. + +At its simplest, ``ThermoPlotter`` is a way to quickly plot useful data +from either a python script or the command line, such as the classic +``ztmap`` heatmap (the power factor ``pfmap`` is also available): + +.. image:: figures/ztmap.png + :alt: A heatmap of ZT against carrier concentration and temperature + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/heatmaps/plot-zt.py + +Click on the plot to see the script, or one could use + +.. code-block:: bash + + tp plot ztmap boltztrap.hdf5 -k kappa-m.hdf5 -c '#800080' -d x + +A related plot we hope people find useful for screening materials to +run three+ phonon calculations on is the ``kappa-target`` plot, which +calculates the lattice thermal conductivity required to reach a given +ZT, in this case 2. + +.. image:: figures/kappa-target.png + :alt: A heatmap of target lattice thermal conductivity against carrier concentration and temperature + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/heatmaps/plot-kappa-target.py + +.. code-block:: bash + + tp plot kappa-target boltztrap.hdf5 -c '#008080' -d x + +Or on the analytical end of the process, ``zdiff`` and ``pfdiff`` allow +comparison among different datasets. + +.. image:: figures/ztdiff.png + :alt: A heatmap of differentce in ZT against carrier concentration and temperature + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/heatmaps/plot-ztdiff.py + +.. code-block:: bash + + tp plot ztdiff /boltztrap.hdf5 /boltztrap.hdf5 -k /kappa-m.hdf5 /kappa-m.hdf5 -l + +Slightly more complex plots also with command line scripts are the +phonon dispersions, which can be overlayed and plotted with DoSs. + +.. image:: figures/multiphon.png + :alt: A plot converging phonon dispersions against supercell size + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/phonons/plot-multiphon.py + +.. code-block:: bash + + tp plot phonons -l -t 'Supercell\ Size' + +.. image:: figures/phonons.png + :alt: A phonon dispersion and DoS + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/phonons/plot-phonons.py + +.. code-block:: bash + + tp plot phonons band.yaml -c '#ff8000' -d projected_dos.dat --doscolour '#ffff00' '#00ffff' + +This is where some of the more useful functions of ``ThermoPlotter`` +come in, e.g. the rescaling of the x axis in the former plot, and the +simplicity of compound axes in the latter. + +There are command-line script, but the main functionality is +intended as a python package, which enables much more customisable +plotting, to enable nicely formatted multi-axes plots... + +.. image:: figures/cumkappa.png + :alt: Cumulative kappa against frequency and mean free path, broken down by direction + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/cumkappa/plot-cumkappa.py + +\...and multi-plot axes, to highlight particular interactions. + +.. image:: figures/waterfall.png + :alt: A plot of mean free path and lattice thermal conductivity against frequency overlaid on a DoS + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/waterfall/plot-waterfall.py + +As well as projecting third-order phonon properties onto each other as +above, so below we see there are also a number of functions for +projecting these properties onto phonon dispersions. The former is an +oft plotted widening of the bands due to scattering,\ :sup:`1` and the +latter shows the same data, but in a more quantitative way. + +.. image:: figures/wideband.png + :alt: A phonon dispersion where widened bands show phonon scattering + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/projected-phonons/plot-wideband.py + +.. code-block:: bash + + tp plot wideband band.yaml kappa-m.hdf5 -c '#000000' '#ff0000' -s dark_background + +.. image:: figures/prophon.png + :alt: A phonon dispersion where dark colours show phonn scattering + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/projected-phonons/plot-projected-phonons.py + +Besides plotting, ThermoPlotter offers a number of ways to streamline +trnasport property workflows, from generating more efficent input files +(``tp gen``) to data consolidation (``tp.utilities.merge``) and +retrieval (``tp.utilities.resolve`` and ``tp get``), many of which are +outlined in the `tutorials`_. Most of these don't lend themselves to a +gallery, except the ability to add gaussian smearing to a DoS plot +during plotting, removing the need to rerun e.g. Phonopy or maintain +multiple data files. + +.. image:: figures/dos.png + :alt: A DoS plot without and with gaussian smearing (sigma=0.2) + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/dos/plot-dos.py + +The right-hand plot can be plotted with: + +.. code-block:: bash + + tp plot dos projected_dos.dat --atoms "Ba Sn O O_2 2" --sigma 0.2 --location 1 -c magenta -c cyan -c red -c orange + +There are also a number of cosmetic options in the python interface, +which may be of interest outside the main scope of ThermoPlotter, e.g. +the custom colourmaps, legend formatting tools and axes labels. + +Reference +--------- + +.. code-block:: bibtex + + @article{Maradudin1962, + title={Scattering of neutrons by an anharmonic crystal}, + author={Maradudin, AA and Fein, AE}, + journal={Physical Review}, + volume={128}, + number={6}, + pages={2589}, + year={1962}, + publisher={APS} + } diff --git a/docs/_sources/index.rst.txt b/docs/_sources/index.rst.txt index a6210d3..0517a6b 100644 --- a/docs/_sources/index.rst.txt +++ b/docs/_sources/index.rst.txt @@ -1 +1 @@ -.. include:: ../../README.rst +.. include:: ../../README.rst diff --git a/docs/_sources/introduction.rst.txt b/docs/_sources/introduction.rst.txt index a6210d3..0517a6b 100644 --- a/docs/_sources/introduction.rst.txt +++ b/docs/_sources/introduction.rst.txt @@ -1 +1 @@ -.. include:: ../../README.rst +.. include:: ../../README.rst diff --git a/docs/_sources/modules.rst.txt b/docs/_sources/modules.rst.txt index e45e504..a4a0061 100644 --- a/docs/_sources/modules.rst.txt +++ b/docs/_sources/modules.rst.txt @@ -1,7 +1,7 @@ -tp -== - -.. toctree:: - :maxdepth: 4 - - tp +tp +== + +.. toctree:: + :maxdepth: 4 + + tp diff --git a/docs/_sources/tp.axes.rst.txt b/docs/_sources/tp.axes.rst.txt index 2fae5b1..48f1d3b 100644 --- a/docs/_sources/tp.axes.rst.txt +++ b/docs/_sources/tp.axes.rst.txt @@ -1,45 +1,37 @@ -tp.axes package -=============== - -Submodules ----------- - -tp.axes.four module -------------------- - -.. automodule:: tp.axes.four - :members: - :undoc-members: - :show-inheritance: - -tp.axes.one module ------------------- - -.. automodule:: tp.axes.one - :members: - :undoc-members: - :show-inheritance: - -tp.axes.three module --------------------- - -.. automodule:: tp.axes.three - :members: - :undoc-members: - :show-inheritance: - -tp.axes.two module ------------------- - -.. automodule:: tp.axes.two - :members: - :undoc-members: - :show-inheritance: - -Module contents ---------------- - -.. automodule:: tp.axes - :members: - :undoc-members: - :show-inheritance: +tp.axes package +=============== + +Submodules +---------- + +tp.axes.small module +-------------------- + +.. automodule:: tp.axes.small + :members: + :undoc-members: + :show-inheritance: + +tp.axes.large module +-------------------- + +.. automodule:: tp.axes.large + :members: + :undoc-members: + :show-inheritance: + +tp.axes.legend module +--------------------- + +.. automodule:: tp.axes.legend + :members: + :undoc-members: + :show-inheritance: + +Module contents +--------------- + +.. automodule:: tp.axes + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/_sources/tp.cli.rst.txt b/docs/_sources/tp.cli.rst.txt new file mode 100644 index 0000000..886347f --- /dev/null +++ b/docs/_sources/tp.cli.rst.txt @@ -0,0 +1,29 @@ +tp.cli package +============== + +Submodules +---------- + +tp.cli.cli module +----------------- + +.. automodule:: tp.cli.cli + :members: + :undoc-members: + :show-inheritance: + +tp.cli.options module +--------------------- + +.. automodule:: tp.cli.options + :members: + :undoc-members: + :show-inheritance: + +Module contents +--------------- + +.. automodule:: tp.cli + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/_sources/tp.data.rst.txt b/docs/_sources/tp.data.rst.txt index d665263..a5f2b5c 100644 --- a/docs/_sources/tp.data.rst.txt +++ b/docs/_sources/tp.data.rst.txt @@ -1,53 +1,45 @@ -tp.data package -=============== - -Submodules ----------- - -tp.data.aniso module --------------------- - -.. automodule:: tp.data.aniso - :members: - :undoc-members: - :show-inheritance: - -tp.data.load module -------------------- - -.. automodule:: tp.data.load - :members: - :undoc-members: - :show-inheritance: - -tp.data.resolve module ----------------------- - -.. automodule:: tp.data.resolve - :members: - :undoc-members: - :show-inheritance: - -tp.data.run module ------------------- - -.. automodule:: tp.data.run - :members: - :undoc-members: - :show-inheritance: - -tp.data.save module -------------------- - -.. automodule:: tp.data.save - :members: - :undoc-members: - :show-inheritance: - -Module contents ---------------- - -.. automodule:: tp.data - :members: - :undoc-members: - :show-inheritance: +tp.data package +=============== + +Submodules +---------- + +tp.data.load module +------------------- + +.. automodule:: tp.data.load + :members: + :undoc-members: + :show-inheritance: + +tp.data.utilities module +------------------------ + +.. automodule:: tp.data.utilities + :members: + :undoc-members: + :show-inheritance: + +tp.data.run module +------------------ + +.. automodule:: tp.data.run + :members: + :undoc-members: + :show-inheritance: + +tp.data.save module +------------------- + +.. automodule:: tp.data.save + :members: + :undoc-members: + :show-inheritance: + +Module contents +--------------- + +.. automodule:: tp.data + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/_sources/tp.plot.rst.txt b/docs/_sources/tp.plot.rst.txt index cf4e0b9..06aa56e 100644 --- a/docs/_sources/tp.plot.rst.txt +++ b/docs/_sources/tp.plot.rst.txt @@ -1,61 +1,61 @@ -tp.plot package -=============== - -Submodules ----------- - -tp.plot.colour module ---------------------- - -.. automodule:: tp.plot.colour - :members: - :undoc-members: - :show-inheritance: - -tp.plot.frequency module ------------------------- - -.. automodule:: tp.plot.frequency - :members: - :undoc-members: - :show-inheritance: - -tp.plot.heatmap module ----------------------- - -.. automodule:: tp.plot.heatmap - :members: - :undoc-members: - :show-inheritance: - -tp.plot.mfp module ------------------- - -.. automodule:: tp.plot.mfp - :members: - :undoc-members: - :show-inheritance: - -tp.plot.phonons module ----------------------- - -.. automodule:: tp.plot.phonons - :members: - :undoc-members: - :show-inheritance: - -tp.plot.utilities module ------------------------- - -.. automodule:: tp.plot.utilities - :members: - :undoc-members: - :show-inheritance: - -Module contents ---------------- - -.. automodule:: tp.plot - :members: - :undoc-members: - :show-inheritance: +tp.plot package +=============== + +Submodules +---------- + +tp.plot.colour module +--------------------- + +.. automodule:: tp.plot.colour + :members: + :undoc-members: + :show-inheritance: + +tp.plot.frequency module +------------------------ + +.. automodule:: tp.plot.frequency + :members: + :undoc-members: + :show-inheritance: + +tp.plot.heatmap module +---------------------- + +.. automodule:: tp.plot.heatmap + :members: + :undoc-members: + :show-inheritance: + +tp.plot.mfp module +------------------ + +.. automodule:: tp.plot.mfp + :members: + :undoc-members: + :show-inheritance: + +tp.plot.phonons module +---------------------- + +.. automodule:: tp.plot.phonons + :members: + :undoc-members: + :show-inheritance: + +tp.plot.utilities module +------------------------ + +.. automodule:: tp.plot.utilities + :members: + :undoc-members: + :show-inheritance: + +Module contents +--------------- + +.. automodule:: tp.plot + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/_sources/tp.rst.txt b/docs/_sources/tp.rst.txt index 72001e7..b4b2166 100644 --- a/docs/_sources/tp.rst.txt +++ b/docs/_sources/tp.rst.txt @@ -1,39 +1,41 @@ -tp package -========== - -Subpackages ------------ - -.. toctree:: - :maxdepth: 4 - - tp.axes - tp.data - tp.plot - -Submodules ----------- - -tp.calculate module -------------------- - -.. automodule:: tp.calculate - :members: - :undoc-members: - :show-inheritance: - -tp.settings module ------------------- - -.. automodule:: tp.settings - :members: - :undoc-members: - :show-inheritance: - -Module contents ---------------- - -.. automodule:: tp - :members: - :undoc-members: - :show-inheritance: +tp package +========== + +Subpackages +----------- + +.. toctree:: + :maxdepth: 4 + + tp.axes + tp.data + tp.plot + tp.cli + tp.setup + +Submodules +---------- + +tp.calculate module +------------------- + +.. automodule:: tp.calculate + :members: + :undoc-members: + :show-inheritance: + +tp.settings module +------------------ + +.. automodule:: tp.settings + :members: + :undoc-members: + :show-inheritance: + +Module contents +--------------- + +.. automodule:: tp + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/_sources/tp.setup.rst.txt b/docs/_sources/tp.setup.rst.txt new file mode 100644 index 0000000..7924a53 --- /dev/null +++ b/docs/_sources/tp.setup.rst.txt @@ -0,0 +1,21 @@ +tp.setup package +================ + +Submodules +---------- + +tp.setup.vasp module +-------------------- + +.. automodule:: tp.setup.vasp + :members: + :undoc-members: + :show-inheritance: + +Module contents +--------------- + +.. automodule:: tp.setup + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/_sources/tutorial-00.rst.txt b/docs/_sources/tutorial-00.rst.txt new file mode 100644 index 0000000..180497d --- /dev/null +++ b/docs/_sources/tutorial-00.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/00-cli-fundamentals/README.rst diff --git a/docs/_sources/tutorial-01.rst.txt b/docs/_sources/tutorial-01.rst.txt new file mode 100644 index 0000000..5081be0 --- /dev/null +++ b/docs/_sources/tutorial-01.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/01-python-foundations/README.rst diff --git a/docs/_sources/tutorial-02.rst.txt b/docs/_sources/tutorial-02.rst.txt new file mode 100644 index 0000000..addd866 --- /dev/null +++ b/docs/_sources/tutorial-02.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/02-individual-customisation/README.rst diff --git a/docs/_sources/tutorial-03.rst.txt b/docs/_sources/tutorial-03.rst.txt new file mode 100644 index 0000000..6b1297c --- /dev/null +++ b/docs/_sources/tutorial-03.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/03-compound-axes/README.rst \ No newline at end of file diff --git a/docs/_sources/tutorial-04.rst.txt b/docs/_sources/tutorial-04.rst.txt new file mode 100644 index 0000000..8ac703b --- /dev/null +++ b/docs/_sources/tutorial-04.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/04-layered-plots/README.rst diff --git a/docs/_sources/tutorial-05.rst.txt b/docs/_sources/tutorial-05.rst.txt new file mode 100644 index 0000000..56a1525 --- /dev/null +++ b/docs/_sources/tutorial-05.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/05-helper-functions/README.rst diff --git a/docs/_sources/tutorial-06.rst.txt b/docs/_sources/tutorial-06.rst.txt new file mode 100644 index 0000000..b95da2d --- /dev/null +++ b/docs/_sources/tutorial-06.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/06-package-customisation/README.rst diff --git a/docs/_sources/tutorial-0X.rst.txt b/docs/_sources/tutorial-0X.rst.txt new file mode 100644 index 0000000..8804c6a --- /dev/null +++ b/docs/_sources/tutorial-0X.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/0X-vasp-assists/README.rst diff --git a/docs/_sources/tutorials.rst.txt b/docs/_sources/tutorials.rst.txt new file mode 100644 index 0000000..e8bd2c3 --- /dev/null +++ b/docs/_sources/tutorials.rst.txt @@ -0,0 +1,65 @@ +--------- +Tutorials +--------- + +.. + At some point these could be replaced by a Jupyter binder + +.. toctree:: + :hidden: + + Tutorial-00: CLI Fundamentals + Tutorial-01: Python Foundations + Tutorial-02: Individual Customisation + Tutorial-03: Compound Axes + Tutorial-04: Layered Plots + Tutorial-05: Helper Functions + Tutorial-06: Package Customaisation + Tutorial-0X: VASP Assists + +Here we have compiled a series of tutorials hoping to introduce the +structure of tp (particularly tutorials 01-04), as well as more +specialised functions which may not be of interest to many users, but +may also be of more general use beyond the scope of this package +(mainly tutorials 05 and 06). We also have a number of examples of plot +types in the `gallery`_. + +`Tutorial-00`_: CLI Fundamentals + * A brief tutorial on the command-line interface (CLI). + +`Tutorial-01`_: Python Foundations + * An introduction to the structure of ThermoPlotter when used as a + Python package. + +`Tutorial-02`_: Individual Customaisation + * Introduction to legends, abbreviations, customisation arguments and + cutom colourmaps. + +`Tutorial-03`_: Compound Axes + * Demonstration of more complex axes formats and arguments and + functions to facilitate this. + +`Tutorial-04`_: Layered Plots + * An example of how disparate dataset can share the same axes. + +`Tutorial-05`_: Helper Functions + * Examples of ancillary functions that can help tp and non-tp scripts + parse data and format plots. + +`Tutorial-06`_: Package Customisation + * Information on the ``tprc.yaml``, which lets you customise default + units, labels and styles; and a note on expanding ThermoPlotter. + +`Tutorial-0X`_: VASP Assists + * A selection of scripts to help get the most out of VASP calculations, + and some extras. + +.. _gallery: https://smtg-ucl.github.io/ThermoPlotter/gallery.html +.. _Tutorial-00: https://smtg-ucl.github.io/ThermoPlotter/tutorial-00.html +.. _Tutorial-01: https://smtg-ucl.github.io/ThermoPlotter/tutorial-01.html +.. _Tutorial-02: https://smtg-ucl.github.io/ThermoPlotter/tutorial-02.html +.. _Tutorial-03: https://smtg-ucl.github.io/ThermoPlotter/tutorial-03.html +.. _Tutorial-04: https://smtg-ucl.github.io/ThermoPlotter/tutorial-04.html +.. _Tutorial-05: https://smtg-ucl.github.io/ThermoPlotter/tutorial-05.html +.. _Tutorial-06: https://smtg-ucl.github.io/ThermoPlotter/tutorial-06.html +.. _Tutorial-0X: https://smtg-ucl.github.io/ThermoPlotter/tutorial-0X.html diff --git a/docs/_static/alabaster.css b/docs/_static/alabaster.css new file mode 100644 index 0000000..0eddaeb --- /dev/null +++ b/docs/_static/alabaster.css @@ -0,0 +1,701 @@ +@import url("basic.css"); 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+ } + + div.sphinxsidebar p.logo { + display: none; + } + + div.document { + width: 100%; + margin: 0; + } + + div.footer { + display: none; + } + + div.bodywrapper { + margin: 0; + } + + div.body { + min-height: 0; + padding: 0; + } + + .rtd_doc_footer { + display: none; + } + + .document { + width: auto; + } + + .footer { + width: auto; + } + + .footer { + width: auto; + } + + .github { + display: none; + } +} + + +/* misc. */ + +.revsys-inline { + display: none!important; +} + +/* Make nested-list/multi-paragraph items look better in Releases changelog + * pages. Without this, docutils' magical list fuckery causes inconsistent + * formatting between different release sub-lists. + */ +div#changelog > div.section > ul > li > p:only-child { + margin-bottom: 0; +} + +/* Hide fugly table cell borders in ..bibliography:: directive output */ +table.docutils.citation, table.docutils.citation td, table.docutils.citation th { + border: none; + /* Below needed in some edge cases; if not applied, bottom shadows appear */ + -moz-box-shadow: none; + -webkit-box-shadow: none; + box-shadow: none; +} + + +/* relbar */ + +.related { + line-height: 30px; + width: 100%; + font-size: 0.9rem; +} + +.related.top { + border-bottom: 1px solid #EEE; + margin-bottom: 20px; +} + +.related.bottom { + border-top: 1px solid #EEE; +} + +.related ul { + padding: 0; + margin: 0; + list-style: none; +} + +.related li { + display: inline; +} + +nav#rellinks { + float: right; +} + +nav#rellinks li+li:before { + content: "|"; +} + +nav#breadcrumbs li+li:before { + content: "\00BB"; +} + +/* Hide certain items when printing */ +@media print { + div.related { + display: none; + } +} \ No newline at end of file diff --git a/docs/_static/custom.css b/docs/_static/custom.css new file mode 100644 index 0000000..2a924f1 --- /dev/null +++ b/docs/_static/custom.css @@ -0,0 +1 @@ +/* This file intentionally left blank. */ diff --git a/docs/_static/documentation_options.js b/docs/_static/documentation_options.js index 2f08d25..5a94801 100644 --- a/docs/_static/documentation_options.js +++ b/docs/_static/documentation_options.js @@ -1,6 +1,6 @@ var DOCUMENTATION_OPTIONS = { URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'), - VERSION: '1.0.0', + VERSION: '2.0.0', LANGUAGE: 'None', COLLAPSE_INDEX: false, BUILDER: 'html', diff --git a/docs/contents.html b/docs/contents.html index 9c43ef7..675f50e 100644 --- a/docs/contents.html +++ b/docs/contents.html @@ -3,7 +3,7 @@ - ThermoPlotter — ThermoPlotter 1.0.0 documentation + ThermoPlotter — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + +
+ + +
+ +
+
+
+
    +
  • »
  • +
  • Overview: module code
  • +
  • +
  • +
+
+
+
+
+ +

All modules for which code is available

+ + +
+
+
+ +
+ +
+

© Copyright 2021, Scanlon Materials Theory Group.

+
+ + Built with Sphinx using a + theme + provided by Read the Docs. + + +
+
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/src/_build/html/_modules/tp/settings.html b/docs/src/_build/html/_modules/tp/settings.html new file mode 100644 index 0000000..b2ae4a9 --- /dev/null +++ b/docs/src/_build/html/_modules/tp/settings.html @@ -0,0 +1,759 @@ + + + + + + tp.settings — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +

Source code for tp.settings

+"""Settings and defaults.
+
+This module sets the default style sheet, tick locators and axis labels;
+as well as providing a means to automatically convert the units
+presented and add abbreviations that can be used when loading data.
+Custom defaults can be set by saving a copy of tprc.yaml (found in the
+main ThermoPlotter directory) to ``~/.config/tprc.yaml`` and editing
+that.
+
+Functions
+---------
+
+    style:
+        default style sheet.
+    large_style:
+        style sheet for large axes.
+    locator:
+        default tick locators.
+
+
+    to_tp:
+        convert names to tp conventions.
+    to_amset:
+        convert names to amset conventions.
+    to_boltztrap:
+        convert names to boltztrap conventions.
+    to_phono3py:
+        convert names to phono3py conventions.
+
+
+    conversions:
+        default unit conversions.
+    amset_conversions:
+        unit conversions.
+    boltztrap_conversions:
+        unit conversions.
+    phonopy_conversions:
+        unit conversions.
+    phono3py_conversions:
+        unit conversions.
+
+
+    units:
+        default units used.
+    dimensions:
+        dimensions of each variable.
+    boltztrap_dimensions:
+        updated dimensions for BoltzTraP.
+
+    labels:
+        default axis labels.
+    inverted_labels:
+        default labels for a dos-style axis.
+    large_labels:
+        default labels for a large axis.
+    long_labels:
+        list of long axis labels.
+    medium_labels:
+        list of slightly abbreviated axis labels.
+    short_labels:
+        list of fully contracted axis labels.
+"""
+
+import os
+import warnings
+import yaml
+
+try:
+    filename = '{}/.config/tprc.yaml'.format(os.path.expanduser("~"))
+    with open(filename, 'r') as f:
+        conf = yaml.safe_load(f)
+except yaml.parser.ParserError:
+    warnings.warn('Failed to read ~/.config/tprc.yaml')
+    conf = None
+except FileNotFoundError:
+    conf = None
+
+def __dir__():
+   """It's a bit of a hack."""
+
+   names = ['locator',
+            'to_tp',
+            'to_amset',
+            'to_boltztrap',
+            'to_phono3py',
+
+            'amset_conversions',
+            'boltztrap_conversions',
+            'phonopy_conversions',
+            'phono3py_conversions',
+            'units',
+            'labels',
+            'inverted_labels',
+            'long_labels',
+            'short_labels']
+
+   return names
+
+def style():
+    """Get paper-style style sheet."""
+
+    if conf is not None and 'style' in conf and conf['style'] is not None:
+        style = conf['style']
+    else:
+        style = ['tp']
+    if isinstance(style, str):
+        style = [style]
+
+    return style
+
+def large_style():
+    """Get presentation-style style sheet."""
+
+    if conf is not None and 'large_style' in conf and \
+       conf['large_style'] is not None:
+        style = conf['large_style']
+    else:
+        style = ['tp-large']
+    if isinstance(style, str):
+        style = [style]
+
+    return style
+
+
[docs]def locator(): + """Get default locators.""" + + import matplotlib.ticker as ticker + + + if conf is not None and 'locator' in conf: + if 'major' in conf['locator'] and conf['locator']['major'] is not None: + major = conf['locator']['major'] + else: + major = 5 + if 'minor' in conf['locator'] and conf['locator']['minor'] is not None: + minor = conf['locator']['minor'] + else: + minor = 2 + else: + major = 5 + minor = 2 + + locators = {'major': ticker.MaxNLocator(major), + 'minor': ticker.AutoMinorLocator(minor), + 'log': ticker.LogLocator(), + 'null': ticker.NullLocator()} + + return locators
+ +
[docs]def to_tp(): + """Get dictionary to translate to tp.""" + + names = {'ave_pp': 'ph_ph_strength', + 'energies': 'energy', + 'etc': 'electronic_thermal_conductivity', + 'fermi_levels': 'fermi_level', + 'gv': 'group_velocity', + 'ir_kpoints': 'kpoint', + 'kpoints': 'kpoint', + 'kappa': 'lattice_thermal_conductivity', # because p3p + 'kappae': 'electronic_thermal_conductivity', + 'kappal': 'lattice_thermal_conductivity', + 'ke': 'electronic_thermal_conductivity', + 'kl': 'lattice_thermal_conductivity', + 'ltc': 'lattice_thermal_conductivity', + 'mfp': 'mean_free_path', + 'mk': 'mode_kappa', + 'pf': 'power_factor', + 'qpoints': 'qpoint', + 'tc': 'thermal_conductivity', + 'temperatures': 'temperature', + 'scattering_labels': 'stype'} + + if conf is not None and 'to_tp' in conf and conf['to_tp'] is not None: + names = {**names, **conf['to_tp']} + + return names
+ +
[docs]def to_amset(): + """Get dictionary to translate to amset.""" + + names = {'energy': 'energies', + 'etc': 'electronic_thermal_conductivity', + 'fermi_level': 'fermi_levels', + 'kappa': 'electronic_thermal_conductivity', + 'kappae': 'electronic_thermal_conductivity', + 'ke': 'electronic_thermal_conductivity', + 'kpoint': 'ir_kpoints', + 'kpoints': 'ir_kpoints', + 'temperature': 'temperatures', + 'stype': 'scattering_labels'} + + if conf is not None and 'to_amset' in conf and \ + conf['to_amset'] is not None: + names = {**names, **conf['to_amset']} + + return names
+ +
[docs]def to_boltztrap(): + """Get dictionary to translate to boltztrap.""" + + names = {'etc': 'electronic_thermal_conductivity', + 'kappa': 'electronic_thermal_conductivity', + 'kappae': 'electronic_thermal_conductivity', + 'ke': 'electronic_thermal_conductivity'} + + if conf is not None and 'to_boltztrap' in conf and \ + conf['to_boltztrap'] is not None: + names = {**names, **conf['to_boltztrap']} + + return names
+ +
[docs]def to_phono3py(): + """Get dictionary to convert to phono3py.""" + + names = {'gv': 'group_velocity', + 'kappal': 'kappa', + 'kl': 'kappa', + 'lattice_thermal_conductivity': 'kappa', + 'ltc': 'kappa', + 'mfp': 'mean_free_path', + 'mk': 'mode_kappa', + 'ph_ph_strength': 'ave_pp', + 'qpoint': 'qpoint', + 'temperatures': 'temperature'} + + if conf is not None and 'to_phono3py' in conf and \ + conf['to_phono3py'] is not None: + names = {**names, **conf['to_phono3py']} + + return names
+ +def conversions(): + """Get dictionary of custom unit conversions from tprc.yaml.""" + + conversions = {} + + if conf is not None and 'conversions' in conf and \ + conf['conversions'] is not None: + conversions = conf['conversions'] + + return conversions + +
[docs]def amset_conversions(): + """Get dictionary of unit conversions for amset to tp.""" + + conversions = {} + + return conversions
+ +
[docs]def boltztrap_conversions(): + """Get dictionary of unit conversions for boltztrap to tp.""" + + conversions = {} + + return conversions
+ +
[docs]def phonopy_conversions(): + """Get dictionary of unit conversions for phonopy to tp.""" + + conversions = {} + + return conversions
+ +
[docs]def phono3py_conversions(): + """Get dictionary of unit conversions for phono3py to tp.""" + + conversions = {'group_velocity': 1e2, # THz AA to m s-1 + 'gv_by_gv': 1e4, # THz2 AA2 to m2 s-2 + 'heat_capacity': 1.60218e-19, # eV K-1 to J K-1 + 'lifetime': 1e-12, # THz-1 to s + 'mean_free_path': 1e-10} # AA to m + + return conversions
+ +
[docs]def units(use_tprc=True): + """Get dictionary of units of quantities used in tp. + + Arguments + --------- + + use_tprc : bool, optional + read custom units from tprc.yaml if present. Default: True. + """ + + units = {'average_eff_mass': 'm_e', + 'chemical_potential': 'eV', + 'conductivity': 'S m-1', + 'doping': 'cm-3', + 'efermi': 'eV', + 'effective_mass': 'm_e', + 'electronic_thermal_conductivity': 'W m-1 K-1', + 'energy': 'eV', + 'fermi_level': 'eV', + 'frequency': 'THz', + 'gamma': 'THz', + 'group_velocity': 'm s-1', + 'gv_by_gv': 'm2 s-2', + 'hall_carrier_concentration': 'cm-3', + 'heat_capacity': 'J K-1', + 'kpoint': '', + 'lattice_thermal_conductivity': 'W m-1 K-1', + 'lifetime': 's', + 'mean_free_path': 'm', + 'mobility': 'cm^2 V-1 s-1', + 'mode_kappa': 'W m-1 K-1', + 'mu_bounds': 'eV', + 'occupation': 'phonons', + 'ph_ph_strength': 'eV2', + 'power_factor': 'W m-1 K-2', + 'qpoint': '', + 'scattering_rates': 's-1', + 'seebeck': 'muV K-1', + 'seebeck_effective_mass': 'm_e', + 'temperature': 'K', + 'thermal_conductivity': 'W m-1 K-1', + 'weighted_rates': 's-1', + 'zt': ''} + + if use_tprc and conf is not None and 'units' in conf and \ + conf['units'] is not None: + units = {**units, **conf['units']} + + return units
+ +def dimensions(): + """Get dictionary of dimensions of quantities used in tp.""" + + dims = {'average_eff_mass': ['temperature', 'doping', 3, 3], + 'chemical_potential': [], + 'conductivity': ['temperature', 'doping', 3, 3], + 'doping': ['doping'], + 'efermi': [], + 'effective_mass': ['temperature', 'doping', 3, 3], + 'electronic_thermal_conductivity': ['temperature', 'doping', 3, 3], + 'energy': ['band', 'kpoint'], + 'fermi_level': ['temperature', 'doping'], + 'frequency': ['qpoint', 'band'], + 'gamma': ['temperature', 'qpoint', 'band'], + 'group_velocity': ['qpoint', 'band', 3], + 'gv_by_gv': ['qpoint', 'band', 6], + 'hall_carrier_concentration': [], + 'heat_capacity': ['temperature', 'qpoint', 'band'], + 'kpoint': ['kpoint', 3], + 'lattice_thermal_conductivity': ['temperature', 6], + 'lifetime': ['temperature', 'qpoint', 'band'], + 'mean_free_path': ['temperature', 'qpoint', 'band', 3], + 'mesh': [3], + 'mobility': ['stype', 'temperature', 'doping', 3, 3], + 'mode_kappa': ['temperature', 'qpoint', 'band', 6], + 'mu_bounds': [], + 'occupation': ['temperature', 'qpoint', 'band'], + 'ph_ph_strength': ['qpoint', 'band'], + 'power_factor': ['temperature', 'doping', 3, 3], + 'qpoint': ['qpoint', 3], + 'scattering_rates': + ['stype', 'doping', 'temperature', 'band', 'kpoint'], + 'seebeck': ['temperature', 'doping', 3, 3], + 'seebeck_effective_mass': [], + 'temperature': ['temperature'], + 'thermal_conductivity': ['temperature', 'doping', 3, 3], + 'weighted_rates': ['stype', 'temperature', 'doping'], + 'zt': ['temperature', 'doping', 3, 3]} + + return dims + +def boltztrap_dimensions(): + """Get dictionary of dimensions of quantities updated for BoltzTraP.""" + + dims = dimensions() + dims['average_eff_mass'] = ['dtype', 'temperature', 'doping', 3, 3] + dims['conductivity'] = ['dtype', 'temperature', 'doping', 3, 3] + dims['electronic_thermal_conductivity'] = ['dtype', 'temperature', 'doping', 3, 3] + dims['fermi_level'] = ['dtype', 'temperature', 'doping'] + dims['mobility'] = ['dtype', 'temperature', 'doping', 3, 3] + dims['power_factor'] = ['dtype', 'temperature', 'doping', 3, 3] + dims['seebeck'] = ['dtype', 'temperature', 'doping', 3, 3] + + return dims + +
[docs]def labels(): + """Get the default labels for small axes in tp.""" + + labels = {'short': short_labels, + 'medium': medium_labels, + 'long': long_labels} + + if conf is not None and 'labels' in conf and conf['labels'] is not None: + length = conf['labels'] + else: + length = 'long' + + return labels[length]()
+ +
[docs]def inverted_labels(): + """Get the default labels for inverted axes in tp.""" + + labels = {'short': short_labels, + 'medium': medium_labels, + 'long': long_labels} + + if conf is not None and 'inverted_labels' in conf and \ + conf['inverted_labels'] is not None: + length = conf['inverted_labels'] + else: + length = 'short' + + return labels[length]()
+ +def large_labels(): + """Get the default labels for large axes.""" + + labels = {'short': short_labels, + 'medium': medium_labels, + 'long': long_labels} + + if conf is not None and 'large_labels' in conf and \ + conf['large_labels'] is not None: + length = conf['large_labels'] + else: + length = 'medium' + + return labels[length]() + +
[docs]def long_labels(): + """Get a dictionary of long-form axis labels.""" + + labels = {'chemical_potential': + 'Chemical Potential (eV)', + 'complexity_factor': + 'Complexity Factor', + 'conductivity': + 'Conductivity (S m$\mathregular{^{-1}}$)', + 'cumulative_kappa': + 'Cumulative Lattice Thermal Conductivity (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'cumulative_percent': + 'Cumulative Lattice Thermal Conductivity (%)', + 'doping': + 'Carrier Concentration (cm$\mathregular{^{-3}}$)', + 'dos': + 'Density of States', + 'efermi': + 'Fermi Energy (eV)', + 'effective_mass': + 'Effective Mass (m$\mathregular{_e}$)', + 'energy': + 'Energy (eV)', + 'electronic_thermal_conductivity': + 'Electronic Thermal Conductivity (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'fermi_level': + 'Fermi Level (eV)', + 'frequency': + 'Frequency (THz)', + 'gamma': + 'Imaginary Self Energy (THz)', + 'group_velocity': + 'Group Velocity (m s$\mathregular{^{-1}}$)', + 'gv_by_gv': + 'Group Velocity Outer Product (m$\mathregular{^2\ s^{-2}}$)', + 'heat_capacity': + 'Heat Capacity (J K$\mathregular{^{-1}}$)', + 'lattice_thermal_conductivity': + 'Lattice Thermal Conductivity (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'lifetime': + 'Lifetime (s)', + 'mean_free_path': + 'Mean Free Path (m)', + 'mobility': + 'Mobility (cm$\mathregular{^2\ V^{-1}\ s^{-1}}$)', + 'mode_kappa': + 'Lattice Thermal Conductivity (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'ph_ph_strength': + 'Average Phonon-Phonon Interaction Strengths (eV$\mathregular{^2}$)', + 'power_factor': + 'Power Factor (W m$\mathregular{^{-1}\ K^{-2}}$)', + 'occupation': + 'Occupation', + 'scattering_rates': + 'Scattering Rates (s$\mathregular{^{-1}}$)', + 'seebeck': + 'Seebeck Coefficient ($\mathregular{\mu V\ K^{-1}}$)', + 'temperature': + 'Temperature (K)', + 'thermal_conductivity': + 'Thermal Conductivity (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'wavevector': + 'Wavevector', + 'weighted_rates': + 'Scattering Rates (s$\mathregular{^{-1}}$)', + 'zt': + 'ZT'} + + if conf is not None and 'long_labels' in conf and \ + conf['long_labels'] is not None: + labels = {**labels, **conf['long_labels']} + + return labels
+ +def medium_labels(): + """Get a dictionary of medium-length axis labels.""" + + labels = {'chemical_potential': + 'Chemical Potential (eV)', + 'complexity_factor': + 'Complexity Factor', + 'conductivity': + 'Conductivity (S m$\mathregular{^{-1}}$)', + 'cumulative_kappa': + 'Cum. LTC (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'cumulative_percent': + 'Cum. LTC (%)', + 'doping': + 'Carrier Concentration (cm$\mathregular{^{-3}}$)', + 'dos': + 'Density of States', + 'efermi': + 'Fermi Energy (eV)', + 'effective_mass': + 'Effective Mass (m$\mathregular{_e}$)', + 'energy': + 'Energy (eV)', + 'electronic_thermal_conductivity': + 'Elec. Therm. Cond. (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'fermi_level': + 'Fermi Level (eV)', + 'frequency': + 'Frequency (THz)', + 'gamma': + 'Imaginary Self Energy (THz)', + 'group_velocity': + 'Group Velocity (m s$\mathregular{^{-1}}$)', + 'gv_by_gv': + 'Group Vel. Outer Prod. (m$\mathregular{^2\ s^{-2}}$)', + 'heat_capacity': + 'Heat Capacity (J K$\mathregular{^{-1}}$)', + 'lattice_thermal_conductivity': + 'Lat. Therm. Cond. (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'lifetime': + 'Lifetime (s)', + 'mean_free_path': + 'Mean Free Path (m)', + 'mobility': + 'Mobility (cm$\mathregular{^2\ V^{-1}\ s^{-1}}$)', + 'mode_kappa': + 'Lat. Therm. Cond. (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'ph_ph_strength': + 'Avg. Ph-Ph Strengths (eV$\mathregular{^2}$)', + 'power_factor': + 'Power Factor (W m$\mathregular{^{-1}\ K^{-2}}$)', + 'occupation': + 'Occupation', + 'scattering_rates': + 'Scattering Rates (s$\mathregular{^{-1}}$)', + 'seebeck': + 'Seebeck Coefficient ($\mathregular{\mu V\ K^{-1}}$)', + 'temperature': + 'Temperature (K)', + 'thermal_conductivity': + 'Thermal Cond. (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'wavevector': + 'Wavevector', + 'weighted_rates': + 'Scattering Rates (s$\mathregular{^{-1}}$)', + 'zt': + 'ZT'} + + if conf is not None and 'medium_labels' in conf and \ + conf['medium_labels'] is not None: + labels = {**labels, **conf['medium_labels']} + + return labels + +
[docs]def short_labels(): + """Get dictionary of short-form axis labels.""" + + labels = {'chemical_potential': + '$\mathregular{\mu}$ (eV)', + 'complexity_factor': + '$\mathregular{N_v*K*}$', + 'conductivity': + '$\mathregular{\sigma\ (S\ m^{-1})}$', + 'cumulative_kappa': + '$\mathregular{\kappa_l\ (W\ m^{-1}\ K^{-1})}$', + 'cumulative_percent': + '$\mathregular{\kappa_l}$ (%)', + 'doping': + 'n (cm$\mathregular{^{-3}}$)', + 'dos': + 'DoS', + 'efermi': + 'E$\mathregular{_{F}}$ (eV)', + 'effective_mass': + '$\mathregular{m*\ (m_e})$', + 'energy': + 'E (eV)', + 'electronic_thermal_conductivity': + '$\mathregular{\kappa_e\ (W\ m^{-1}\ K^{-1})}$', + 'fermi_level': + 'E$\mathregular{_{F}}$ (eV)', + 'frequency': + '$\mathregular{\\nu}$ (THz)', + 'gamma': + '$\mathregular{\Gamma}$ (THz)', + 'group_velocity': + '$\mathregular{g_v\ (m\ s^{-1})}$', + 'gv_by_gv': + '$\mathregular{g_v \otimes g_v\ (m^2\ s^{-2})}$', + 'heat_capacity': + 'C (J K$\mathregular{^{-1}}$)', + 'lattice_thermal_conductivity': + '$\mathregular{\kappa_l\ (W\ m^{-1}\ K^{-1})}$', + 'lifetime': + '$\mathregular{\\tau}$ (s)', + 'mean_free_path': + '$\mathregular{\Lambda}$ (m)', + 'mobility': + '$\mathregular{\mu\ (cm^2\ V^{-1}\ s^{-1})}$', + 'mode_kappa': + '$\mathregular{\kappa_l\ (W\ m^{-1}\ K^{-1})}$', + 'ph_ph_strength': + '$\mathregular{P_\lambda\ (eV^2)}$', + 'power_factor': + 'PF (W m$\mathregular{^{-1}\ K^{-2}}$)', + 'occupation': + 'Occupation', + 'scattering_rates': + '$\mathregular{\\tau^{-1}\ (s^{-1})}$', + 'seebeck': + '$\mathregular{\\alpha\ (\mu V\ K^{-1})}$', + 'temperature': + 'T (K)', + 'thermal_conductivity': + '$\mathregular{\kappa\ (W\ m^{-1}\ K^{-1}}$)', + 'wavevector': + 'q', + 'weighted_rates': + '$\mathregular{\\tau^{-1}\ (s^{-1})}$', + 'zt': + 'ZT'} + + if conf is not None and 'short_labels' in conf and \ + conf['short_labels'] is not None: + labels = {**labels, **conf['short_labels']} + + return labels
+
+ +
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+

© Copyright 2021, Scanlon Materials Theory Group.

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+
+ + + + \ No newline at end of file diff --git a/docs/src/_build/html/_sources/contents.rst.txt b/docs/src/_build/html/_sources/contents.rst.txt new file mode 100644 index 0000000..c934733 --- /dev/null +++ b/docs/src/_build/html/_sources/contents.rst.txt @@ -0,0 +1,22 @@ +.. ThermoPlotter documentation master file, created by + sphinx-quickstart on Fri Dec 4 12:31:48 2020. + You can adapt this file completely to your liking, but it should at least + contain the root `toctree` directive. + +ThermoPlotter +============= + +.. toctree:: + :maxdepth: 3 + + Gallery + Tutorials + Introduction + Python Package + +Indices and tables +================== + +* :ref:`genindex` +* :ref:`modindex` +* :ref:`search` diff --git a/docs/src/_build/html/_sources/gallery.rst.txt b/docs/src/_build/html/_sources/gallery.rst.txt new file mode 100644 index 0000000..9756bc5 --- /dev/null +++ b/docs/src/_build/html/_sources/gallery.rst.txt @@ -0,0 +1,146 @@ +------- +Gallery +------- + +This is a gallery of some things you can do in ThermoPlotter with brief +explanations. More details on each of the plots, including the scripts +and specific commands used are available in the `examples`_, and we +also have `tutorials`_! + +.. _examples: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/ +.. _tutorials: https://smtg-ucl.github.io/ThermoPlotter/tutorials.html + +.. hint:: + Click on the images to see the script which generated them. + +At its simplest, ``ThermoPlotter`` is a way to quickly plot useful data +from either a python script or the command line, such as the classic +``ztmap`` heatmap (the power factor ``pfmap`` is also available): + +.. image:: figures/ztmap.png + :alt: A heatmap of ZT against carrier concentration and temperature + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/heatmaps/plot-zt.py + +Click on the plot to see the script, or one could use + +.. code-block:: bash + + tp plot ztmap boltztrap.hdf5 -k kappa-m.hdf5 -c '#800080' -d x + +A related plot we hope people find useful for screening materials to +run three+ phonon calculations on is the ``kappa-target`` plot, which +calculates the lattice thermal conductivity required to reach a given +ZT, in this case 2. + +.. image:: figures/kappa-target.png + :alt: A heatmap of target lattice thermal conductivity against carrier concentration and temperature + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/heatmaps/plot-kappa-target.py + +.. code-block:: bash + + tp plot kappa-target boltztrap.hdf5 -c '#008080' -d x + +Or on the analytical end of the process, ``zdiff`` and ``pfdiff`` allow +comparison among different datasets. + +.. image:: figures/ztdiff.png + :alt: A heatmap of differentce in ZT against carrier concentration and temperature + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/heatmaps/plot-ztdiff.py + +.. code-block:: bash + + tp plot ztdiff /boltztrap.hdf5 /boltztrap.hdf5 -k /kappa-m.hdf5 /kappa-m.hdf5 -l + +Slightly more complex plots also with command line scripts are the +phonon dispersions, which can be overlayed and plotted with DoSs. + +.. image:: figures/multiphon.png + :alt: A plot converging phonon dispersions against supercell size + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/phonons/plot-multiphon.py + +.. code-block:: bash + + tp plot phonons -l -t 'Supercell\ Size' + +.. image:: figures/phonons.png + :alt: A phonon dispersion and DoS + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/phonons/plot-phonons.py + +.. code-block:: bash + + tp plot phonons band.yaml -c '#ff8000' -d projected_dos.dat --doscolour '#ffff00' '#00ffff' + +This is where some of the more useful functions of ``ThermoPlotter`` +come in, e.g. the rescaling of the x axis in the former plot, and the +simplicity of compound axes in the latter. + +There are command-line script, but the main functionality is +intended as a python package, which enables much more customisable +plotting, to enable nicely formatted multi-axes plots... + +.. image:: figures/cumkappa.png + :alt: Cumulative kappa against frequency and mean free path, broken down by direction + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/cumkappa/plot-cumkappa.py + +\...and multi-plot axes, to highlight particular interactions. + +.. image:: figures/waterfall.png + :alt: A plot of mean free path and lattice thermal conductivity against frequency overlaid on a DoS + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/waterfall/plot-waterfall.py + +As well as projecting third-order phonon properties onto each other as +above, so below we see there are also a number of functions for +projecting these properties onto phonon dispersions. The former is an +oft plotted widening of the bands due to scattering,\ :sup:`1` and the +latter shows the same data, but in a more quantitative way. + +.. image:: figures/wideband.png + :alt: A phonon dispersion where widened bands show phonon scattering + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/projected-phonons/plot-wideband.py + +.. code-block:: bash + + tp plot wideband band.yaml kappa-m.hdf5 -c '#000000' '#ff0000' -s dark_background + +.. image:: figures/prophon.png + :alt: A phonon dispersion where dark colours show phonn scattering + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/projected-phonons/plot-projected-phonons.py + +Besides plotting, ThermoPlotter offers a number of ways to streamline +trnasport property workflows, from generating more efficent input files +(``tp gen``) to data consolidation (``tp.utilities.merge``) and +retrieval (``tp.utilities.resolve`` and ``tp get``), many of which are +outlined in the `tutorials`_. Most of these don't lend themselves to a +gallery, except the ability to add gaussian smearing to a DoS plot +during plotting, removing the need to rerun e.g. Phonopy or maintain +multiple data files. + +.. image:: figures/dos.png + :alt: A DoS plot without and with gaussian smearing (sigma=0.2) + :target: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/dos/plot-dos.py + +The right-hand plot can be plotted with: + +.. code-block:: bash + + tp plot dos projected_dos.dat --atoms "Ba Sn O O_2 2" --sigma 0.2 --location 1 -c magenta -c cyan -c red -c orange + +There are also a number of cosmetic options in the python interface, +which may be of interest outside the main scope of ThermoPlotter, e.g. +the custom colourmaps, legend formatting tools and axes labels. + +Reference +--------- + +.. code-block:: bibtex + + @article{Maradudin1962, + title={Scattering of neutrons by an anharmonic crystal}, + author={Maradudin, AA and Fein, AE}, + journal={Physical Review}, + volume={128}, + number={6}, + pages={2589}, + year={1962}, + publisher={APS} + } diff --git a/docs/src/_build/html/_sources/index.rst.txt b/docs/src/_build/html/_sources/index.rst.txt new file mode 100644 index 0000000..0517a6b --- /dev/null +++ b/docs/src/_build/html/_sources/index.rst.txt @@ -0,0 +1 @@ +.. include:: ../../README.rst diff --git a/docs/src/_build/html/_sources/modules.rst.txt b/docs/src/_build/html/_sources/modules.rst.txt new file mode 100644 index 0000000..a4a0061 --- /dev/null +++ b/docs/src/_build/html/_sources/modules.rst.txt @@ -0,0 +1,7 @@ +tp +== + +.. toctree:: + :maxdepth: 4 + + tp diff --git a/docs/src/_build/html/_sources/tp.axes.rst.txt b/docs/src/_build/html/_sources/tp.axes.rst.txt new file mode 100644 index 0000000..48f1d3b --- /dev/null +++ b/docs/src/_build/html/_sources/tp.axes.rst.txt @@ -0,0 +1,37 @@ +tp.axes package +=============== + +Submodules +---------- + +tp.axes.small module +-------------------- + +.. automodule:: tp.axes.small + :members: + :undoc-members: + :show-inheritance: + +tp.axes.large module +-------------------- + +.. automodule:: tp.axes.large + :members: + :undoc-members: + :show-inheritance: + +tp.axes.legend module +--------------------- + +.. automodule:: tp.axes.legend + :members: + :undoc-members: + :show-inheritance: + +Module contents +--------------- + +.. automodule:: tp.axes + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/src/_build/html/_sources/tp.cli.rst.txt b/docs/src/_build/html/_sources/tp.cli.rst.txt new file mode 100644 index 0000000..886347f --- /dev/null +++ b/docs/src/_build/html/_sources/tp.cli.rst.txt @@ -0,0 +1,29 @@ +tp.cli package +============== + +Submodules +---------- + +tp.cli.cli module +----------------- + +.. automodule:: tp.cli.cli + :members: + :undoc-members: + :show-inheritance: + +tp.cli.options module +--------------------- + +.. automodule:: tp.cli.options + :members: + :undoc-members: + :show-inheritance: + +Module contents +--------------- + +.. automodule:: tp.cli + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/src/_build/html/_sources/tp.data.rst.txt b/docs/src/_build/html/_sources/tp.data.rst.txt new file mode 100644 index 0000000..a5f2b5c --- /dev/null +++ b/docs/src/_build/html/_sources/tp.data.rst.txt @@ -0,0 +1,45 @@ +tp.data package +=============== + +Submodules +---------- + +tp.data.load module +------------------- + +.. automodule:: tp.data.load + :members: + :undoc-members: + :show-inheritance: + +tp.data.utilities module +------------------------ + +.. automodule:: tp.data.utilities + :members: + :undoc-members: + :show-inheritance: + +tp.data.run module +------------------ + +.. automodule:: tp.data.run + :members: + :undoc-members: + :show-inheritance: + +tp.data.save module +------------------- + +.. automodule:: tp.data.save + :members: + :undoc-members: + :show-inheritance: + +Module contents +--------------- + +.. automodule:: tp.data + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/src/_build/html/_sources/tp.plot.rst.txt b/docs/src/_build/html/_sources/tp.plot.rst.txt new file mode 100644 index 0000000..06aa56e --- /dev/null +++ b/docs/src/_build/html/_sources/tp.plot.rst.txt @@ -0,0 +1,61 @@ +tp.plot package +=============== + +Submodules +---------- + +tp.plot.colour module +--------------------- + +.. automodule:: tp.plot.colour + :members: + :undoc-members: + :show-inheritance: + +tp.plot.frequency module +------------------------ + +.. automodule:: tp.plot.frequency + :members: + :undoc-members: + :show-inheritance: + +tp.plot.heatmap module +---------------------- + +.. automodule:: tp.plot.heatmap + :members: + :undoc-members: + :show-inheritance: + +tp.plot.mfp module +------------------ + +.. automodule:: tp.plot.mfp + :members: + :undoc-members: + :show-inheritance: + +tp.plot.phonons module +---------------------- + +.. automodule:: tp.plot.phonons + :members: + :undoc-members: + :show-inheritance: + +tp.plot.utilities module +------------------------ + +.. automodule:: tp.plot.utilities + :members: + :undoc-members: + :show-inheritance: + +Module contents +--------------- + +.. automodule:: tp.plot + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/src/_build/html/_sources/tp.rst.txt b/docs/src/_build/html/_sources/tp.rst.txt new file mode 100644 index 0000000..b4b2166 --- /dev/null +++ b/docs/src/_build/html/_sources/tp.rst.txt @@ -0,0 +1,41 @@ +tp package +========== + +Subpackages +----------- + +.. toctree:: + :maxdepth: 4 + + tp.axes + tp.data + tp.plot + tp.cli + tp.setup + +Submodules +---------- + +tp.calculate module +------------------- + +.. automodule:: tp.calculate + :members: + :undoc-members: + :show-inheritance: + +tp.settings module +------------------ + +.. automodule:: tp.settings + :members: + :undoc-members: + :show-inheritance: + +Module contents +--------------- + +.. automodule:: tp + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/src/_build/html/_sources/tp.setup.rst.txt b/docs/src/_build/html/_sources/tp.setup.rst.txt new file mode 100644 index 0000000..7924a53 --- /dev/null +++ b/docs/src/_build/html/_sources/tp.setup.rst.txt @@ -0,0 +1,21 @@ +tp.setup package +================ + +Submodules +---------- + +tp.setup.vasp module +-------------------- + +.. automodule:: tp.setup.vasp + :members: + :undoc-members: + :show-inheritance: + +Module contents +--------------- + +.. automodule:: tp.setup + :members: + :undoc-members: + :show-inheritance: diff --git a/docs/src/_build/html/_sources/tutorial-00 copy 3.rst.txt b/docs/src/_build/html/_sources/tutorial-00 copy 3.rst.txt new file mode 100644 index 0000000..180497d --- /dev/null +++ b/docs/src/_build/html/_sources/tutorial-00 copy 3.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/00-cli-fundamentals/README.rst diff --git a/docs/src/_build/html/_sources/tutorial-00 copy 4.rst.txt b/docs/src/_build/html/_sources/tutorial-00 copy 4.rst.txt new file mode 100644 index 0000000..180497d --- /dev/null +++ b/docs/src/_build/html/_sources/tutorial-00 copy 4.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/00-cli-fundamentals/README.rst diff --git a/docs/src/_build/html/_sources/tutorial-00 copy 5.rst.txt b/docs/src/_build/html/_sources/tutorial-00 copy 5.rst.txt new file mode 100644 index 0000000..180497d --- /dev/null +++ b/docs/src/_build/html/_sources/tutorial-00 copy 5.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/00-cli-fundamentals/README.rst diff --git a/docs/src/_build/html/_sources/tutorial-00 copy 6.rst.txt b/docs/src/_build/html/_sources/tutorial-00 copy 6.rst.txt new file mode 100644 index 0000000..180497d --- /dev/null +++ b/docs/src/_build/html/_sources/tutorial-00 copy 6.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/00-cli-fundamentals/README.rst diff --git a/docs/src/_build/html/_sources/tutorial-00 copy 7.rst.txt b/docs/src/_build/html/_sources/tutorial-00 copy 7.rst.txt new file mode 100644 index 0000000..180497d --- /dev/null +++ b/docs/src/_build/html/_sources/tutorial-00 copy 7.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/00-cli-fundamentals/README.rst diff --git a/docs/src/_build/html/_sources/tutorial-00 copy.rst.txt b/docs/src/_build/html/_sources/tutorial-00 copy.rst.txt new file mode 100644 index 0000000..180497d --- /dev/null +++ b/docs/src/_build/html/_sources/tutorial-00 copy.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/00-cli-fundamentals/README.rst diff --git a/docs/src/_build/html/_sources/tutorial-00.rst.txt b/docs/src/_build/html/_sources/tutorial-00.rst.txt new file mode 100644 index 0000000..180497d --- /dev/null +++ b/docs/src/_build/html/_sources/tutorial-00.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/00-cli-fundamentals/README.rst diff --git a/docs/src/_build/html/_sources/tutorial-01.rst.txt b/docs/src/_build/html/_sources/tutorial-01.rst.txt new file mode 100644 index 0000000..5081be0 --- /dev/null +++ b/docs/src/_build/html/_sources/tutorial-01.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/01-python-foundations/README.rst diff --git a/docs/src/_build/html/_sources/tutorial-02.rst.txt b/docs/src/_build/html/_sources/tutorial-02.rst.txt new file mode 100644 index 0000000..addd866 --- /dev/null +++ b/docs/src/_build/html/_sources/tutorial-02.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/02-individual-customisation/README.rst diff --git a/docs/src/_build/html/_sources/tutorial-03.rst.txt b/docs/src/_build/html/_sources/tutorial-03.rst.txt new file mode 100644 index 0000000..6b1297c --- /dev/null +++ b/docs/src/_build/html/_sources/tutorial-03.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/03-compound-axes/README.rst \ No newline at end of file diff --git a/docs/src/_build/html/_sources/tutorial-04.rst.txt b/docs/src/_build/html/_sources/tutorial-04.rst.txt new file mode 100644 index 0000000..8ac703b --- /dev/null +++ b/docs/src/_build/html/_sources/tutorial-04.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/04-layered-plots/README.rst diff --git a/docs/src/_build/html/_sources/tutorial-05.rst.txt b/docs/src/_build/html/_sources/tutorial-05.rst.txt new file mode 100644 index 0000000..56a1525 --- /dev/null +++ b/docs/src/_build/html/_sources/tutorial-05.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/05-helper-functions/README.rst diff --git a/docs/src/_build/html/_sources/tutorial-06.rst.txt b/docs/src/_build/html/_sources/tutorial-06.rst.txt new file mode 100644 index 0000000..b95da2d --- /dev/null +++ b/docs/src/_build/html/_sources/tutorial-06.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/06-package-customisation/README.rst diff --git a/docs/src/_build/html/_sources/tutorial-0X.rst.txt b/docs/src/_build/html/_sources/tutorial-0X.rst.txt new file mode 100644 index 0000000..8804c6a --- /dev/null +++ b/docs/src/_build/html/_sources/tutorial-0X.rst.txt @@ -0,0 +1 @@ +.. include:: ../../examples/0X-vasp-assists/README.rst diff --git a/docs/src/_build/html/_sources/tutorials.rst.txt b/docs/src/_build/html/_sources/tutorials.rst.txt new file mode 100644 index 0000000..e8bd2c3 --- /dev/null +++ b/docs/src/_build/html/_sources/tutorials.rst.txt @@ -0,0 +1,65 @@ +--------- +Tutorials +--------- + +.. + At some point these could be replaced by a Jupyter binder + +.. toctree:: + :hidden: + + Tutorial-00: CLI Fundamentals + Tutorial-01: Python Foundations + Tutorial-02: Individual Customisation + Tutorial-03: Compound Axes + Tutorial-04: Layered Plots + Tutorial-05: Helper Functions + Tutorial-06: Package Customaisation + Tutorial-0X: VASP Assists + +Here we have compiled a series of tutorials hoping to introduce the +structure of tp (particularly tutorials 01-04), as well as more +specialised functions which may not be of interest to many users, but +may also be of more general use beyond the scope of this package +(mainly tutorials 05 and 06). We also have a number of examples of plot +types in the `gallery`_. + +`Tutorial-00`_: CLI Fundamentals + * A brief tutorial on the command-line interface (CLI). + +`Tutorial-01`_: Python Foundations + * An introduction to the structure of ThermoPlotter when used as a + Python package. + +`Tutorial-02`_: Individual Customaisation + * Introduction to legends, abbreviations, customisation arguments and + cutom colourmaps. + +`Tutorial-03`_: Compound Axes + * Demonstration of more complex axes formats and arguments and + functions to facilitate this. + +`Tutorial-04`_: Layered Plots + * An example of how disparate dataset can share the same axes. + +`Tutorial-05`_: Helper Functions + * Examples of ancillary functions that can help tp and non-tp scripts + parse data and format plots. + +`Tutorial-06`_: Package Customisation + * Information on the ``tprc.yaml``, which lets you customise default + units, labels and styles; and a note on expanding ThermoPlotter. + +`Tutorial-0X`_: VASP Assists + * A selection of scripts to help get the most out of VASP calculations, + and some extras. + +.. _gallery: https://smtg-ucl.github.io/ThermoPlotter/gallery.html +.. _Tutorial-00: https://smtg-ucl.github.io/ThermoPlotter/tutorial-00.html +.. _Tutorial-01: https://smtg-ucl.github.io/ThermoPlotter/tutorial-01.html +.. _Tutorial-02: https://smtg-ucl.github.io/ThermoPlotter/tutorial-02.html +.. _Tutorial-03: https://smtg-ucl.github.io/ThermoPlotter/tutorial-03.html +.. _Tutorial-04: https://smtg-ucl.github.io/ThermoPlotter/tutorial-04.html +.. _Tutorial-05: https://smtg-ucl.github.io/ThermoPlotter/tutorial-05.html +.. _Tutorial-06: https://smtg-ucl.github.io/ThermoPlotter/tutorial-06.html +.. _Tutorial-0X: https://smtg-ucl.github.io/ThermoPlotter/tutorial-0X.html diff --git a/docs/src/_build/html/_static/alabaster.css b/docs/src/_build/html/_static/alabaster.css new file mode 100644 index 0000000..df25ad4 --- /dev/null +++ b/docs/src/_build/html/_static/alabaster.css @@ -0,0 +1,701 @@ +@import url("basic.css"); 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Multiple values per key are supported, + * it will always return arrays of strings for the value parts. + */ +jQuery.getQueryParameters = function(s) { + if (typeof s === 'undefined') + s = document.location.search; + var parts = s.substr(s.indexOf('?') + 1).split('&'); + var result = {}; + for (var i = 0; i < parts.length; i++) { + var tmp = parts[i].split('=', 2); + var key = jQuery.urldecode(tmp[0]); + var value = jQuery.urldecode(tmp[1]); + if (key in result) + result[key].push(value); + else + result[key] = [value]; + } + return result; +}; + +/** + * highlight a given string on a jquery object by wrapping it in + * span elements with the given class name. + */ +jQuery.fn.highlightText = function(text, className) { + function highlight(node, addItems) { + if (node.nodeType === 3) { + var val = node.nodeValue; + var pos = val.toLowerCase().indexOf(text); + if (pos >= 0 && + !jQuery(node.parentNode).hasClass(className) && + !jQuery(node.parentNode).hasClass("nohighlight")) { + var span; + var isInSVG = jQuery(node).closest("body, svg, foreignObject").is("svg"); + if (isInSVG) { + span = document.createElementNS("http://www.w3.org/2000/svg", "tspan"); + } else { + span = document.createElement("span"); + span.className = className; + } + span.appendChild(document.createTextNode(val.substr(pos, text.length))); + node.parentNode.insertBefore(span, node.parentNode.insertBefore( + document.createTextNode(val.substr(pos + text.length)), + node.nextSibling)); + node.nodeValue = val.substr(0, pos); + if (isInSVG) { + var rect = document.createElementNS("http://www.w3.org/2000/svg", "rect"); + var bbox = node.parentElement.getBBox(); + rect.x.baseVal.value = bbox.x; + rect.y.baseVal.value = bbox.y; + rect.width.baseVal.value = bbox.width; + rect.height.baseVal.value = bbox.height; + rect.setAttribute('class', className); + addItems.push({ + "parent": node.parentNode, + "target": rect}); + } + } + } + else if (!jQuery(node).is("button, select, textarea")) { + jQuery.each(node.childNodes, function() { + highlight(this, addItems); + }); + } + } + var addItems = []; + var result = this.each(function() { + highlight(this, addItems); + }); + for (var i = 0; i < addItems.length; ++i) { + jQuery(addItems[i].parent).before(addItems[i].target); + } + return result; +}; + +/* + * backward compatibility for jQuery.browser + * This will be supported until firefox bug is fixed. + */ +if (!jQuery.browser) { + jQuery.uaMatch = function(ua) { + ua = ua.toLowerCase(); + + var match = /(chrome)[ \/]([\w.]+)/.exec(ua) || + /(webkit)[ \/]([\w.]+)/.exec(ua) || + /(opera)(?:.*version|)[ \/]([\w.]+)/.exec(ua) || + /(msie) ([\w.]+)/.exec(ua) || + ua.indexOf("compatible") < 0 && /(mozilla)(?:.*? rv:([\w.]+)|)/.exec(ua) || + []; + + return { + browser: match[ 1 ] || "", + version: match[ 2 ] || "0" + }; + }; + jQuery.browser = {}; + jQuery.browser[jQuery.uaMatch(navigator.userAgent).browser] = true; +} + +/** + * Small JavaScript module for the documentation. + */ +var Documentation = { + + init : function() { + this.fixFirefoxAnchorBug(); + this.highlightSearchWords(); + this.initIndexTable(); + if (DOCUMENTATION_OPTIONS.NAVIGATION_WITH_KEYS) { + this.initOnKeyListeners(); + } + }, + + /** + * i18n support + */ + TRANSLATIONS : {}, + PLURAL_EXPR : function(n) { return n === 1 ? 0 : 1; }, + LOCALE : 'unknown', + + // gettext and ngettext don't access this so that the functions + // can safely bound to a different name (_ = Documentation.gettext) + gettext : function(string) { + var translated = Documentation.TRANSLATIONS[string]; + if (typeof translated === 'undefined') + return string; + return (typeof translated === 'string') ? translated : translated[0]; + }, + + ngettext : function(singular, plural, n) { + var translated = Documentation.TRANSLATIONS[singular]; + if (typeof translated === 'undefined') + return (n == 1) ? singular : plural; + return translated[Documentation.PLURALEXPR(n)]; + }, + + addTranslations : function(catalog) { + for (var key in catalog.messages) + this.TRANSLATIONS[key] = catalog.messages[key]; + this.PLURAL_EXPR = new Function('n', 'return +(' + catalog.plural_expr + ')'); + this.LOCALE = catalog.locale; + }, + + /** + * add context elements like header anchor links + */ + addContextElements : function() { + $('div[id] > :header:first').each(function() { + $('\u00B6'). + attr('href', '#' + this.id). + attr('title', _('Permalink to this headline')). + appendTo(this); + }); + $('dt[id]').each(function() { + $('\u00B6'). + attr('href', '#' + this.id). + attr('title', _('Permalink to this definition')). + appendTo(this); + }); + }, + + /** + * workaround a firefox stupidity + * see: https://bugzilla.mozilla.org/show_bug.cgi?id=645075 + */ + fixFirefoxAnchorBug : function() { + if (document.location.hash && $.browser.mozilla) + window.setTimeout(function() { + document.location.href += ''; + }, 10); + }, + + /** + * highlight the search words provided in the url in the text + */ + highlightSearchWords : function() { + var params = $.getQueryParameters(); + var terms = (params.highlight) ? params.highlight[0].split(/\s+/) : []; + if (terms.length) { + var body = $('div.body'); + if (!body.length) { + body = $('body'); + } + window.setTimeout(function() { + $.each(terms, function() { + body.highlightText(this.toLowerCase(), 'highlighted'); + }); + }, 10); + $('') + .appendTo($('#searchbox')); + } + }, + + /** + * init the domain index toggle buttons + */ + initIndexTable : function() { + var togglers = $('img.toggler').click(function() { + var src = $(this).attr('src'); + var idnum = $(this).attr('id').substr(7); + $('tr.cg-' + idnum).toggle(); + if (src.substr(-9) === 'minus.png') + $(this).attr('src', src.substr(0, src.length-9) + 'plus.png'); + else + $(this).attr('src', src.substr(0, src.length-8) + 'minus.png'); + }).css('display', ''); + if (DOCUMENTATION_OPTIONS.COLLAPSE_INDEX) { + togglers.click(); + } + }, + + /** + * helper function to hide the search marks again + */ + hideSearchWords : function() { + $('#searchbox .highlight-link').fadeOut(300); + $('span.highlighted').removeClass('highlighted'); + }, + + /** + * make the url absolute + */ + makeURL : function(relativeURL) { + return DOCUMENTATION_OPTIONS.URL_ROOT + '/' + relativeURL; + }, + + /** + * get the current relative url + */ + getCurrentURL : function() { + var path = document.location.pathname; + var parts = path.split(/\//); + $.each(DOCUMENTATION_OPTIONS.URL_ROOT.split(/\//), function() { + if (this === '..') + parts.pop(); + }); + var url = parts.join('/'); + return path.substring(url.lastIndexOf('/') + 1, path.length - 1); + }, + + initOnKeyListeners: function() { + $(document).keydown(function(event) { + var activeElementType = document.activeElement.tagName; + // don't navigate when in search box or textarea + if (activeElementType !== 'TEXTAREA' && activeElementType !== 'INPUT' && activeElementType !== 'SELECT' + && !event.altKey && !event.ctrlKey && !event.metaKey && !event.shiftKey) { + switch (event.keyCode) { + case 37: // left + var prevHref = $('link[rel="prev"]').prop('href'); + if (prevHref) { + window.location.href = prevHref; + return false; + } + case 39: // right + var nextHref = $('link[rel="next"]').prop('href'); + if (nextHref) { + window.location.href = nextHref; + return false; + } + } + } + }); + } +}; + +// quick alias for translations +_ = Documentation.gettext; + +$(document).ready(function() { + Documentation.init(); +}); diff --git a/docs/src/_build/html/_static/documentation_options.js b/docs/src/_build/html/_static/documentation_options.js new file mode 100644 index 0000000..2f08d25 --- /dev/null +++ b/docs/src/_build/html/_static/documentation_options.js @@ -0,0 +1,12 @@ +var DOCUMENTATION_OPTIONS = { + URL_ROOT: document.getElementById("documentation_options").getAttribute('data-url_root'), + VERSION: '1.0.0', + LANGUAGE: 'None', + COLLAPSE_INDEX: false, + BUILDER: 'html', + FILE_SUFFIX: '.html', + LINK_SUFFIX: '.html', + 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But as of jQuery 3.0 (2016), strict mode should be common +// enough that all such attempts are guarded in a try block. +"use strict"; + +var arr = []; + +var document = window.document; + +var getProto = Object.getPrototypeOf; + +var slice = arr.slice; + +var concat = arr.concat; + +var push = arr.push; + +var indexOf = arr.indexOf; + +var class2type = {}; + +var toString = class2type.toString; + +var hasOwn = class2type.hasOwnProperty; + +var fnToString = hasOwn.toString; + +var ObjectFunctionString = fnToString.call( Object ); + +var support = {}; + +var isFunction = function isFunction( obj ) { + + // Support: Chrome <=57, Firefox <=52 + // In some browsers, typeof returns "function" for HTML elements + // (i.e., `typeof document.createElement( "object" ) === "function"`). + // We don't want to classify *any* DOM node as a function. + return typeof obj === "function" && typeof obj.nodeType !== "number"; + }; + + +var isWindow = function isWindow( obj ) { + return obj != null && obj === obj.window; + }; + + + + + var preservedScriptAttributes = { + type: true, + src: true, + nonce: true, + noModule: true + }; + + function DOMEval( code, node, doc ) { + doc = doc || document; + + var i, val, + script = doc.createElement( "script" ); + + script.text = code; + if ( node ) { + for ( i in preservedScriptAttributes ) { + + // Support: Firefox 64+, Edge 18+ + // Some browsers don't support the "nonce" property on scripts. + // On the other hand, just using `getAttribute` is not enough as + // the `nonce` attribute is reset to an empty string whenever it + // becomes browsing-context connected. + // See https://github.com/whatwg/html/issues/2369 + // See https://html.spec.whatwg.org/#nonce-attributes + // The `node.getAttribute` check was added for the sake of + // `jQuery.globalEval` so that it can fake a nonce-containing node + // via an object. + val = node[ i ] || node.getAttribute && node.getAttribute( i ); + if ( val ) { + script.setAttribute( i, val ); + } + } + } + doc.head.appendChild( script ).parentNode.removeChild( script ); + } + + +function toType( obj ) { + if ( obj == null ) { + return obj + ""; + } + + // Support: Android <=2.3 only (functionish RegExp) + return typeof obj === "object" || typeof obj === "function" ? + class2type[ toString.call( obj ) ] || "object" : + typeof obj; +} +/* global Symbol */ +// Defining this global in .eslintrc.json would create a danger of using the global +// unguarded in another place, it seems safer to define global only for this module + + + +var + version = "3.4.1", + + // Define a local copy of jQuery + jQuery = function( selector, context ) { + + // The jQuery object is actually just the init constructor 'enhanced' + // Need init if jQuery is called (just allow error to be thrown if not included) + return new jQuery.fn.init( selector, context ); + }, + + // Support: Android <=4.0 only + // Make sure we trim BOM and NBSP + rtrim = /^[\s\uFEFF\xA0]+|[\s\uFEFF\xA0]+$/g; + +jQuery.fn = jQuery.prototype = { + + // The current version of jQuery being used + jquery: version, + + constructor: jQuery, + + // The default length of a jQuery object is 0 + length: 0, + + toArray: function() { + return slice.call( this ); + }, + + // Get the Nth element in the matched element set OR + // Get the whole matched element set as a clean array + get: function( num ) { + + // Return all the elements in a clean array + if ( num == null ) { + return slice.call( this ); + } + + // Return just the one element from the set + return num < 0 ? this[ num + this.length ] : this[ num ]; + }, + + // Take an array of elements and push it onto the stack + // (returning the new matched element set) + pushStack: function( elems ) { + + // Build a new jQuery matched element set + var ret = jQuery.merge( this.constructor(), elems ); + + // Add the old object onto the stack (as a reference) + ret.prevObject = this; + + // Return the newly-formed element set + return ret; + }, + + // Execute a callback for every element in the matched set. + each: function( callback ) { + return jQuery.each( this, callback ); + }, + + map: function( callback ) { + return this.pushStack( jQuery.map( this, function( elem, i ) { + return callback.call( elem, i, elem ); + } ) ); + }, + + slice: function() { + return this.pushStack( slice.apply( this, arguments ) ); + }, + + first: function() { + return this.eq( 0 ); + }, + + last: function() { + return this.eq( -1 ); + }, + + eq: function( i ) { + var len = this.length, + j = +i + ( i < 0 ? len : 0 ); + return this.pushStack( j >= 0 && j < len ? [ this[ j ] ] : [] ); + }, + + end: function() { + return this.prevObject || this.constructor(); + }, + + // For internal use only. + // Behaves like an Array's method, not like a jQuery method. + push: push, + sort: arr.sort, + splice: arr.splice +}; + +jQuery.extend = jQuery.fn.extend = function() { + var options, name, src, copy, copyIsArray, clone, + target = arguments[ 0 ] || {}, + i = 1, + length = arguments.length, + deep = false; + + // Handle a deep copy situation + if ( typeof target === "boolean" ) { + deep = target; + + // Skip the boolean and the target + target = arguments[ i ] || {}; + i++; + } + + // Handle case when target is a string or something (possible in deep copy) + if ( typeof target !== "object" && !isFunction( target ) ) { + target = {}; + } + + // Extend jQuery itself if only one argument is passed + if ( i === length ) { + target = this; + i--; + } + + for ( ; i < length; i++ ) { + + // Only deal with non-null/undefined values + if ( ( options = arguments[ i ] ) != null ) { + + // Extend the base object + for ( name in options ) { + copy = options[ name ]; + + // Prevent Object.prototype pollution + // Prevent never-ending loop + if ( name === "__proto__" || target === copy ) { + continue; + } + + // Recurse if we're merging plain objects or arrays + if ( deep && copy && ( jQuery.isPlainObject( copy ) || + ( copyIsArray = Array.isArray( copy ) ) ) ) { + src = target[ name ]; + + // Ensure proper type for the source value + if ( copyIsArray && !Array.isArray( src ) ) { + clone = []; + } else if ( !copyIsArray && !jQuery.isPlainObject( src ) ) { + clone = {}; + } else { + clone = src; + } + copyIsArray = false; + + // Never move original objects, clone them + target[ name ] = jQuery.extend( deep, clone, copy ); + + // Don't bring in undefined values + } else if ( copy !== undefined ) { + target[ name ] = copy; + } + } + } + } + + // Return the modified object + return target; +}; + +jQuery.extend( { + + // Unique for each copy of jQuery on the page + expando: "jQuery" + ( version + Math.random() ).replace( /\D/g, "" ), + + // Assume jQuery is ready without the ready module + isReady: true, + + error: function( msg ) { + throw new Error( msg ); + }, + + noop: function() {}, + + isPlainObject: function( obj ) { + var proto, Ctor; + + // Detect obvious negatives + // Use toString instead of jQuery.type to catch host objects + if ( !obj || toString.call( obj ) !== "[object Object]" ) { + return false; + } + + proto = getProto( obj ); + + // Objects with no prototype (e.g., `Object.create( null )`) are plain + if ( !proto ) { + return true; + } + + // Objects with prototype are plain iff they were constructed by a global Object function + Ctor = hasOwn.call( proto, "constructor" ) && proto.constructor; + return typeof Ctor === "function" && fnToString.call( Ctor ) === ObjectFunctionString; + }, + + isEmptyObject: function( obj ) { + var name; + + for ( name in obj ) { + return false; + } + return true; + }, + + // Evaluates a script in a global context + globalEval: function( code, options ) { + DOMEval( code, { nonce: options && options.nonce } ); + }, + + each: function( obj, callback ) { + var length, i = 0; + + if ( isArrayLike( obj ) ) { + length = obj.length; + for ( ; i < length; i++ ) { + if ( callback.call( obj[ i ], i, obj[ i ] ) === false ) { + break; + } + } + } else { + for ( i in obj ) { + if ( callback.call( obj[ i ], i, obj[ i ] ) === false ) { + break; + } + } + } + + return obj; + }, + + // Support: Android <=4.0 only + trim: function( text ) { + return text == null ? + "" : + ( text + "" ).replace( rtrim, "" ); + }, + + // results is for internal usage only + makeArray: function( arr, results ) { + var ret = results || []; + + if ( arr != null ) { + if ( isArrayLike( Object( arr ) ) ) { + jQuery.merge( ret, + typeof arr === "string" ? + [ arr ] : arr + ); + } else { + push.call( ret, arr ); + } + } + + return ret; + }, + + inArray: function( elem, arr, i ) { + return arr == null ? -1 : indexOf.call( arr, elem, i ); + }, + + // Support: Android <=4.0 only, PhantomJS 1 only + // push.apply(_, arraylike) throws on ancient WebKit + merge: function( first, second ) { + var len = +second.length, + j = 0, + i = first.length; + + for ( ; j < len; j++ ) { + first[ i++ ] = second[ j ]; + } + + first.length = i; + + return first; + }, + + grep: function( elems, callback, invert ) { + var callbackInverse, + matches = [], + i = 0, + length = elems.length, + callbackExpect = !invert; + + // Go through the array, only saving the items + // that pass the validator function + for ( ; i < length; i++ ) { + callbackInverse = !callback( elems[ i ], i ); + if ( callbackInverse !== callbackExpect ) { + matches.push( elems[ i ] ); + } + } + + return matches; + }, + + // arg is for internal usage only + map: function( elems, callback, arg ) { + var length, value, + i = 0, + ret = []; + + // Go through the array, translating each of the items to their new values + if ( isArrayLike( elems ) ) { + length = elems.length; + for ( ; i < length; i++ ) { + value = callback( elems[ i ], i, arg ); + + if ( value != null ) { + ret.push( value ); + } + } + + // Go through every key on the object, + } else { + for ( i in elems ) { + value = callback( elems[ i ], i, arg ); + + if ( value != null ) { + ret.push( value ); + } + } + } + + // Flatten any nested arrays + return concat.apply( [], ret ); + }, + + // A global GUID counter for objects + guid: 1, + + // jQuery.support is not used in Core but other projects attach their + // properties to it so it needs to exist. + support: support +} ); + +if ( typeof Symbol === "function" ) { + jQuery.fn[ Symbol.iterator ] = arr[ Symbol.iterator ]; +} + +// Populate the class2type map +jQuery.each( "Boolean Number String Function Array Date RegExp Object Error Symbol".split( " " ), +function( i, name ) { + class2type[ "[object " + name + "]" ] = name.toLowerCase(); +} ); + +function isArrayLike( obj ) { + + // Support: real iOS 8.2 only (not reproducible in simulator) + // `in` check used to prevent JIT error (gh-2145) + // hasOwn isn't used here due to false negatives + // regarding Nodelist length in IE + var length = !!obj && "length" in obj && obj.length, + type = toType( obj ); + + if ( isFunction( obj ) || isWindow( obj ) ) { + return false; + } + + return type === "array" || length === 0 || + typeof length === "number" && length > 0 && ( length - 1 ) in obj; +} +var Sizzle = +/*! + * Sizzle CSS Selector Engine v2.3.4 + * https://sizzlejs.com/ + * + * Copyright JS Foundation and other contributors + * Released under the MIT license + * https://js.foundation/ + * + * Date: 2019-04-08 + */ +(function( window ) { + +var i, + support, + Expr, + getText, + isXML, + tokenize, + compile, + select, + outermostContext, + sortInput, + hasDuplicate, + + // Local document vars + setDocument, + document, + docElem, + documentIsHTML, + rbuggyQSA, + rbuggyMatches, + matches, + contains, + + // Instance-specific data + expando = "sizzle" + 1 * new Date(), + preferredDoc = window.document, + dirruns = 0, + done = 0, + classCache = createCache(), + tokenCache = createCache(), + compilerCache = createCache(), + nonnativeSelectorCache = createCache(), + sortOrder = function( a, b ) { + if ( a === b ) { + hasDuplicate = true; + } + return 0; + }, + + // Instance methods + hasOwn = ({}).hasOwnProperty, + arr = [], + pop = arr.pop, + push_native = arr.push, + push = arr.push, + slice = arr.slice, + // Use a stripped-down indexOf as it's faster than native + // https://jsperf.com/thor-indexof-vs-for/5 + indexOf = function( list, elem ) { + var i = 0, + len = list.length; + for ( ; i < len; i++ ) { + if ( list[i] === elem ) { + return i; + } + } + return -1; + }, + + booleans = "checked|selected|async|autofocus|autoplay|controls|defer|disabled|hidden|ismap|loop|multiple|open|readonly|required|scoped", + + // Regular expressions + + // http://www.w3.org/TR/css3-selectors/#whitespace + whitespace = "[\\x20\\t\\r\\n\\f]", + + // http://www.w3.org/TR/CSS21/syndata.html#value-def-identifier + identifier = "(?:\\\\.|[\\w-]|[^\0-\\xa0])+", + + // Attribute selectors: http://www.w3.org/TR/selectors/#attribute-selectors + attributes = "\\[" + whitespace + "*(" + identifier + ")(?:" + whitespace + + // Operator (capture 2) + "*([*^$|!~]?=)" + whitespace + + // "Attribute values must be CSS identifiers [capture 5] or strings [capture 3 or capture 4]" + "*(?:'((?:\\\\.|[^\\\\'])*)'|\"((?:\\\\.|[^\\\\\"])*)\"|(" + identifier + "))|)" + whitespace + + "*\\]", + + pseudos = ":(" + identifier + ")(?:\\((" + + // To reduce the number of selectors needing tokenize in the preFilter, prefer arguments: + // 1. quoted (capture 3; capture 4 or capture 5) + "('((?:\\\\.|[^\\\\'])*)'|\"((?:\\\\.|[^\\\\\"])*)\")|" + + // 2. simple (capture 6) + "((?:\\\\.|[^\\\\()[\\]]|" + attributes + ")*)|" + + // 3. anything else (capture 2) + ".*" + + ")\\)|)", + + // Leading and non-escaped trailing whitespace, capturing some non-whitespace characters preceding the latter + rwhitespace = new RegExp( whitespace + "+", "g" ), + rtrim = new RegExp( "^" + whitespace + "+|((?:^|[^\\\\])(?:\\\\.)*)" + whitespace + "+$", "g" ), + + rcomma = new RegExp( "^" + whitespace + "*," + whitespace + "*" ), + rcombinators = new RegExp( "^" + whitespace + "*([>+~]|" + whitespace + ")" + whitespace + "*" ), + rdescend = new RegExp( whitespace + "|>" ), + + rpseudo = new RegExp( pseudos ), + ridentifier = new RegExp( "^" + identifier + "$" ), + + matchExpr = { + "ID": new RegExp( "^#(" + identifier + ")" ), + "CLASS": new RegExp( "^\\.(" + identifier + ")" ), + "TAG": new RegExp( "^(" + identifier + "|[*])" ), + "ATTR": new RegExp( "^" + attributes ), + "PSEUDO": new RegExp( "^" + pseudos ), + "CHILD": new RegExp( "^:(only|first|last|nth|nth-last)-(child|of-type)(?:\\(" + whitespace + + "*(even|odd|(([+-]|)(\\d*)n|)" + whitespace + "*(?:([+-]|)" + whitespace + + "*(\\d+)|))" + whitespace + "*\\)|)", "i" ), + "bool": new RegExp( "^(?:" + booleans + ")$", "i" ), + // For use in libraries implementing .is() + // We use this for POS matching in `select` + "needsContext": new RegExp( "^" + whitespace + "*[>+~]|:(even|odd|eq|gt|lt|nth|first|last)(?:\\(" + + whitespace + "*((?:-\\d)?\\d*)" + whitespace + "*\\)|)(?=[^-]|$)", "i" ) + }, + + rhtml = /HTML$/i, + rinputs = /^(?:input|select|textarea|button)$/i, + rheader = /^h\d$/i, + + rnative = /^[^{]+\{\s*\[native \w/, + + // Easily-parseable/retrievable ID or TAG or CLASS selectors + rquickExpr = /^(?:#([\w-]+)|(\w+)|\.([\w-]+))$/, + + rsibling = /[+~]/, + + // CSS escapes + // http://www.w3.org/TR/CSS21/syndata.html#escaped-characters + runescape = new RegExp( "\\\\([\\da-f]{1,6}" + whitespace + "?|(" + whitespace + ")|.)", "ig" ), + funescape = function( _, escaped, escapedWhitespace ) { + var high = "0x" + escaped - 0x10000; + // NaN means non-codepoint + // Support: Firefox<24 + // Workaround erroneous numeric interpretation of +"0x" + return high !== high || escapedWhitespace ? + escaped : + high < 0 ? + // BMP codepoint + String.fromCharCode( high + 0x10000 ) : + // Supplemental Plane codepoint (surrogate pair) + String.fromCharCode( high >> 10 | 0xD800, high & 0x3FF | 0xDC00 ); + }, + + // CSS string/identifier serialization + // https://drafts.csswg.org/cssom/#common-serializing-idioms + rcssescape = /([\0-\x1f\x7f]|^-?\d)|^-$|[^\0-\x1f\x7f-\uFFFF\w-]/g, + fcssescape = function( ch, asCodePoint ) { + if ( asCodePoint ) { + + // U+0000 NULL becomes U+FFFD REPLACEMENT CHARACTER + if ( ch === "\0" ) { + return "\uFFFD"; + } + + // Control characters and (dependent upon position) numbers get escaped as code points + return ch.slice( 0, -1 ) + "\\" + ch.charCodeAt( ch.length - 1 ).toString( 16 ) + " "; + } + + // Other potentially-special ASCII characters get backslash-escaped + return "\\" + ch; + }, + + // Used for iframes + // See setDocument() + // Removing the function wrapper causes a "Permission Denied" + // error in IE + unloadHandler = function() { + setDocument(); + }, + + inDisabledFieldset = addCombinator( + function( elem ) { + return elem.disabled === true && elem.nodeName.toLowerCase() === "fieldset"; + }, + { dir: "parentNode", next: "legend" } + ); + +// Optimize for push.apply( _, NodeList ) +try { + push.apply( + (arr = slice.call( preferredDoc.childNodes )), + preferredDoc.childNodes + ); + // Support: Android<4.0 + // Detect silently failing push.apply + arr[ preferredDoc.childNodes.length ].nodeType; +} catch ( e ) { + push = { apply: arr.length ? + + // Leverage slice if possible + function( target, els ) { + push_native.apply( target, slice.call(els) ); + } : + + // Support: IE<9 + // Otherwise append directly + function( target, els ) { + var j = target.length, + i = 0; + // Can't trust NodeList.length + while ( (target[j++] = els[i++]) ) {} + target.length = j - 1; + } + }; +} + +function Sizzle( selector, context, results, seed ) { + var m, i, elem, nid, match, groups, newSelector, + newContext = context && context.ownerDocument, + + // nodeType defaults to 9, since context defaults to document + nodeType = context ? context.nodeType : 9; + + results = results || []; + + // Return early from calls with invalid selector or context + if ( typeof selector !== "string" || !selector || + nodeType !== 1 && nodeType !== 9 && nodeType !== 11 ) { + + return results; + } + + // Try to shortcut find operations (as opposed to filters) in HTML documents + if ( !seed ) { + + if ( ( context ? context.ownerDocument || context : preferredDoc ) !== document ) { + setDocument( context ); + } + context = context || document; + + if ( documentIsHTML ) { + + // If the selector is sufficiently simple, try using a "get*By*" DOM method + // (excepting DocumentFragment context, where the methods don't exist) + if ( nodeType !== 11 && (match = rquickExpr.exec( selector )) ) { + + // ID selector + if ( (m = match[1]) ) { + + // Document context + if ( nodeType === 9 ) { + if ( (elem = context.getElementById( m )) ) { + + // Support: IE, Opera, Webkit + // TODO: identify versions + // getElementById can match elements by name instead of ID + if ( elem.id === m ) { + results.push( elem ); + return results; + } + } else { + return results; + } + + // Element context + } else { + + // Support: IE, Opera, Webkit + // TODO: identify versions + // getElementById can match elements by name instead of ID + if ( newContext && (elem = newContext.getElementById( m )) && + contains( context, elem ) && + elem.id === m ) { + + results.push( elem ); + return results; + } + } + + // Type selector + } else if ( match[2] ) { + push.apply( results, context.getElementsByTagName( selector ) ); + return results; + + // Class selector + } else if ( (m = match[3]) && support.getElementsByClassName && + context.getElementsByClassName ) { + + push.apply( results, context.getElementsByClassName( m ) ); + return results; + } + } + + // Take advantage of querySelectorAll + if ( support.qsa && + !nonnativeSelectorCache[ selector + " " ] && + (!rbuggyQSA || !rbuggyQSA.test( selector )) && + + // Support: IE 8 only + // Exclude object elements + (nodeType !== 1 || context.nodeName.toLowerCase() !== "object") ) { + + newSelector = selector; + newContext = context; + + // qSA considers elements outside a scoping root when evaluating child or + // descendant combinators, which is not what we want. + // In such cases, we work around the behavior by prefixing every selector in the + // list with an ID selector referencing the scope context. + // Thanks to Andrew Dupont for this technique. + if ( nodeType === 1 && rdescend.test( selector ) ) { + + // Capture the context ID, setting it first if necessary + if ( (nid = context.getAttribute( "id" )) ) { + nid = nid.replace( rcssescape, fcssescape ); + } else { + context.setAttribute( "id", (nid = expando) ); + } + + // Prefix every selector in the list + groups = tokenize( selector ); + i = groups.length; + while ( i-- ) { + groups[i] = "#" + nid + " " + toSelector( groups[i] ); + } + newSelector = groups.join( "," ); + + // Expand context for sibling selectors + newContext = rsibling.test( selector ) && testContext( context.parentNode ) || + context; + } + + try { + push.apply( results, + newContext.querySelectorAll( newSelector ) + ); + return results; + } catch ( qsaError ) { + nonnativeSelectorCache( selector, true ); + } finally { + if ( nid === expando ) { + context.removeAttribute( "id" ); + } + } + } + } + } + + // All others + return select( selector.replace( rtrim, "$1" ), context, results, seed ); +} + +/** + * Create key-value caches of limited size + * @returns {function(string, object)} Returns the Object data after storing it on itself with + * property name the (space-suffixed) string and (if the cache is larger than Expr.cacheLength) + * deleting the oldest entry + */ +function createCache() { + var keys = []; + + function cache( key, value ) { + // Use (key + " ") to avoid collision with native prototype properties (see Issue #157) + if ( keys.push( key + " " ) > Expr.cacheLength ) { + // Only keep the most recent entries + delete cache[ keys.shift() ]; + } + return (cache[ key + " " ] = value); + } + return cache; +} + +/** + * Mark a function for special use by Sizzle + * @param {Function} fn The function to mark + */ +function markFunction( fn ) { + fn[ expando ] = true; + return fn; +} + +/** + * Support testing using an element + * @param {Function} fn Passed the created element and returns a boolean result + */ +function assert( fn ) { + var el = document.createElement("fieldset"); + + try { + return !!fn( el ); + } catch (e) { + return false; + } finally { + // Remove from its parent by default + if ( el.parentNode ) { + el.parentNode.removeChild( el ); + } + // release memory in IE + el = null; + } +} + +/** + * Adds the same handler for all of the specified attrs + * @param {String} attrs Pipe-separated list of attributes + * @param {Function} handler The method that will be applied + */ +function addHandle( attrs, handler ) { + var arr = attrs.split("|"), + i = arr.length; + + while ( i-- ) { + Expr.attrHandle[ arr[i] ] = handler; + } +} + +/** + * Checks document order of two siblings + * @param {Element} a + * @param {Element} b + * @returns {Number} Returns less than 0 if a precedes b, greater than 0 if a follows b + */ +function siblingCheck( a, b ) { + var cur = b && a, + diff = cur && a.nodeType === 1 && b.nodeType === 1 && + a.sourceIndex - b.sourceIndex; + + // Use IE sourceIndex if available on both nodes + if ( diff ) { + return diff; + } + + // Check if b follows a + if ( cur ) { + while ( (cur = cur.nextSibling) ) { + if ( cur === b ) { + return -1; + } + } + } + + return a ? 1 : -1; +} + +/** + * Returns a function to use in pseudos for input types + * @param {String} type + */ +function createInputPseudo( type ) { + return function( elem ) { + var name = elem.nodeName.toLowerCase(); + return name === "input" && elem.type === type; + }; +} + +/** + * Returns a function to use in pseudos for buttons + * @param {String} type + */ +function createButtonPseudo( type ) { + return function( elem ) { + var name = elem.nodeName.toLowerCase(); + return (name === "input" || name === "button") && elem.type === type; + }; +} + +/** + * Returns a function to use in pseudos for :enabled/:disabled + * @param {Boolean} disabled true for :disabled; false for :enabled + */ +function createDisabledPseudo( disabled ) { + + // Known :disabled false positives: fieldset[disabled] > legend:nth-of-type(n+2) :can-disable + return function( elem ) { + + // Only certain elements can match :enabled or :disabled + // https://html.spec.whatwg.org/multipage/scripting.html#selector-enabled + // https://html.spec.whatwg.org/multipage/scripting.html#selector-disabled + if ( "form" in elem ) { + + // Check for inherited disabledness on relevant non-disabled elements: + // * listed form-associated elements in a disabled fieldset + // https://html.spec.whatwg.org/multipage/forms.html#category-listed + // https://html.spec.whatwg.org/multipage/forms.html#concept-fe-disabled + // * option elements in a disabled optgroup + // https://html.spec.whatwg.org/multipage/forms.html#concept-option-disabled + // All such elements have a "form" property. + if ( elem.parentNode && elem.disabled === false ) { + + // Option elements defer to a parent optgroup if present + if ( "label" in elem ) { + if ( "label" in elem.parentNode ) { + return elem.parentNode.disabled === disabled; + } else { + return elem.disabled === disabled; + } + } + + // Support: IE 6 - 11 + // Use the isDisabled shortcut property to check for disabled fieldset ancestors + return elem.isDisabled === disabled || + + // Where there is no isDisabled, check manually + /* jshint -W018 */ + elem.isDisabled !== !disabled && + inDisabledFieldset( elem ) === disabled; + } + + return elem.disabled === disabled; + + // Try to winnow out elements that can't be disabled before trusting the disabled property. + // Some victims get caught in our net (label, legend, menu, track), but it shouldn't + // even exist on them, let alone have a boolean value. + } else if ( "label" in elem ) { + return elem.disabled === disabled; + } + + // Remaining elements are neither :enabled nor :disabled + return false; + }; +} + +/** + * Returns a function to use in pseudos for positionals + * @param {Function} fn + */ +function createPositionalPseudo( fn ) { + return markFunction(function( argument ) { + argument = +argument; + return markFunction(function( seed, matches ) { + var j, + matchIndexes = fn( [], seed.length, argument ), + i = matchIndexes.length; + + // Match elements found at the specified indexes + while ( i-- ) { + if ( seed[ (j = matchIndexes[i]) ] ) { + seed[j] = !(matches[j] = seed[j]); + } + } + }); + }); +} + +/** + * Checks a node for validity as a Sizzle context + * @param {Element|Object=} context + * @returns {Element|Object|Boolean} The input node if acceptable, otherwise a falsy value + */ +function testContext( context ) { + return context && typeof context.getElementsByTagName !== "undefined" && context; +} + +// Expose support vars for convenience +support = Sizzle.support = {}; + +/** + * Detects XML nodes + * @param {Element|Object} elem An element or a document + * @returns {Boolean} True iff elem is a non-HTML XML node + */ +isXML = Sizzle.isXML = function( elem ) { + var namespace = elem.namespaceURI, + docElem = (elem.ownerDocument || elem).documentElement; + + // Support: IE <=8 + // Assume HTML when documentElement doesn't yet exist, such as inside loading iframes + // https://bugs.jquery.com/ticket/4833 + return !rhtml.test( namespace || docElem && docElem.nodeName || "HTML" ); +}; + +/** + * Sets document-related variables once based on the current document + * @param {Element|Object} [doc] An element or document object to use to set the document + * @returns {Object} Returns the current document + */ +setDocument = Sizzle.setDocument = function( node ) { + var hasCompare, subWindow, + doc = node ? node.ownerDocument || node : preferredDoc; + + // Return early if doc is invalid or already selected + if ( doc === document || doc.nodeType !== 9 || !doc.documentElement ) { + return document; + } + + // Update global variables + document = doc; + docElem = document.documentElement; + documentIsHTML = !isXML( document ); + + // Support: IE 9-11, Edge + // Accessing iframe documents after unload throws "permission denied" errors (jQuery #13936) + if ( preferredDoc !== document && + (subWindow = document.defaultView) && subWindow.top !== subWindow ) { + + // Support: IE 11, Edge + if ( subWindow.addEventListener ) { + subWindow.addEventListener( "unload", unloadHandler, false ); + + // Support: IE 9 - 10 only + } else if ( subWindow.attachEvent ) { + subWindow.attachEvent( "onunload", unloadHandler ); + } + } + + /* Attributes + ---------------------------------------------------------------------- */ + + // Support: IE<8 + // Verify that getAttribute really returns attributes and not properties + // (excepting IE8 booleans) + support.attributes = assert(function( el ) { + el.className = "i"; + return !el.getAttribute("className"); + }); + + /* getElement(s)By* + ---------------------------------------------------------------------- */ + + // Check if getElementsByTagName("*") returns only elements + support.getElementsByTagName = assert(function( el ) { + el.appendChild( document.createComment("") ); + return !el.getElementsByTagName("*").length; + }); + + // Support: IE<9 + support.getElementsByClassName = rnative.test( document.getElementsByClassName ); + + // Support: IE<10 + // Check if getElementById returns elements by name + // The broken getElementById methods don't pick up programmatically-set names, + // so use a roundabout getElementsByName test + support.getById = assert(function( el ) { + docElem.appendChild( el ).id = expando; + return !document.getElementsByName || !document.getElementsByName( expando ).length; + }); + + // ID filter and find + if ( support.getById ) { + Expr.filter["ID"] = function( id ) { + var attrId = id.replace( runescape, funescape ); + return function( elem ) { + return elem.getAttribute("id") === attrId; + }; + }; + Expr.find["ID"] = function( id, context ) { + if ( typeof context.getElementById !== "undefined" && documentIsHTML ) { + var elem = context.getElementById( id ); + return elem ? [ elem ] : []; + } + }; + } else { + Expr.filter["ID"] = function( id ) { + var attrId = id.replace( runescape, funescape ); + return function( elem ) { + var node = typeof elem.getAttributeNode !== "undefined" && + elem.getAttributeNode("id"); + return node && node.value === attrId; + }; + }; + + // Support: IE 6 - 7 only + // getElementById is not reliable as a find shortcut + Expr.find["ID"] = function( id, context ) { + if ( typeof context.getElementById !== "undefined" && documentIsHTML ) { + var node, i, elems, + elem = context.getElementById( id ); + + if ( elem ) { + + // Verify the id attribute + node = elem.getAttributeNode("id"); + if ( node && node.value === id ) { + return [ elem ]; + } + + // Fall back on getElementsByName + elems = context.getElementsByName( id ); + i = 0; + while ( (elem = elems[i++]) ) { + node = elem.getAttributeNode("id"); + if ( node && node.value === id ) { + return [ elem ]; + } + } + } + + return []; + } + }; + } + + // Tag + Expr.find["TAG"] = support.getElementsByTagName ? + function( tag, context ) { + if ( typeof context.getElementsByTagName !== "undefined" ) { + return context.getElementsByTagName( tag ); + + // DocumentFragment nodes don't have gEBTN + } else if ( support.qsa ) { + return context.querySelectorAll( tag ); + } + } : + + function( tag, context ) { + var elem, + tmp = [], + i = 0, + // By happy coincidence, a (broken) gEBTN appears on DocumentFragment nodes too + results = context.getElementsByTagName( tag ); + + // Filter out possible comments + if ( tag === "*" ) { + while ( (elem = results[i++]) ) { + if ( elem.nodeType === 1 ) { + tmp.push( elem ); + } + } + + return tmp; + } + return results; + }; + + // Class + Expr.find["CLASS"] = support.getElementsByClassName && function( className, context ) { + if ( typeof context.getElementsByClassName !== "undefined" && documentIsHTML ) { + return context.getElementsByClassName( className ); + } + }; + + /* QSA/matchesSelector + ---------------------------------------------------------------------- */ + + // QSA and matchesSelector support + + // matchesSelector(:active) reports false when true (IE9/Opera 11.5) + rbuggyMatches = []; + + // qSa(:focus) reports false when true (Chrome 21) + // We allow this because of a bug in IE8/9 that throws an error + // whenever `document.activeElement` is accessed on an iframe + // So, we allow :focus to pass through QSA all the time to avoid the IE error + // See https://bugs.jquery.com/ticket/13378 + rbuggyQSA = []; + + if ( (support.qsa = rnative.test( document.querySelectorAll )) ) { + // Build QSA regex + // Regex strategy adopted from Diego Perini + assert(function( el ) { + // Select is set to empty string on purpose + // This is to test IE's treatment of not explicitly + // setting a boolean content attribute, + // since its presence should be enough + // https://bugs.jquery.com/ticket/12359 + docElem.appendChild( el ).innerHTML = "" + + ""; + + // Support: IE8, Opera 11-12.16 + // Nothing should be selected when empty strings follow ^= or $= or *= + // The test attribute must be unknown in Opera but "safe" for WinRT + // https://msdn.microsoft.com/en-us/library/ie/hh465388.aspx#attribute_section + if ( el.querySelectorAll("[msallowcapture^='']").length ) { + rbuggyQSA.push( "[*^$]=" + whitespace + "*(?:''|\"\")" ); + } + + // Support: IE8 + // Boolean attributes and "value" are not treated correctly + if ( !el.querySelectorAll("[selected]").length ) { + rbuggyQSA.push( "\\[" + whitespace + "*(?:value|" + booleans + ")" ); + } + + // Support: Chrome<29, Android<4.4, Safari<7.0+, iOS<7.0+, PhantomJS<1.9.8+ + if ( !el.querySelectorAll( "[id~=" + expando + "-]" ).length ) { + rbuggyQSA.push("~="); + } + + // Webkit/Opera - :checked should return selected option elements + // http://www.w3.org/TR/2011/REC-css3-selectors-20110929/#checked + // IE8 throws error here and will not see later tests + if ( !el.querySelectorAll(":checked").length ) { + rbuggyQSA.push(":checked"); + } + + // Support: Safari 8+, iOS 8+ + // https://bugs.webkit.org/show_bug.cgi?id=136851 + // In-page `selector#id sibling-combinator selector` fails + if ( !el.querySelectorAll( "a#" + expando + "+*" ).length ) { + rbuggyQSA.push(".#.+[+~]"); + } + }); + + assert(function( el ) { + el.innerHTML = "" + + ""; + + // Support: Windows 8 Native Apps + // The type and name attributes are restricted during .innerHTML assignment + var input = document.createElement("input"); + input.setAttribute( "type", "hidden" ); + el.appendChild( input ).setAttribute( "name", "D" ); + + // Support: IE8 + // Enforce case-sensitivity of name attribute + if ( el.querySelectorAll("[name=d]").length ) { + rbuggyQSA.push( "name" + whitespace + "*[*^$|!~]?=" ); + } + + // FF 3.5 - :enabled/:disabled and hidden elements (hidden elements are still enabled) + // IE8 throws error here and will not see later tests + if ( el.querySelectorAll(":enabled").length !== 2 ) { + rbuggyQSA.push( ":enabled", ":disabled" ); + } + + // Support: IE9-11+ + // IE's :disabled selector does not pick up the children of disabled fieldsets + docElem.appendChild( el ).disabled = true; + if ( el.querySelectorAll(":disabled").length !== 2 ) { + rbuggyQSA.push( ":enabled", ":disabled" ); + } + + // Opera 10-11 does not throw on post-comma invalid pseudos + el.querySelectorAll("*,:x"); + rbuggyQSA.push(",.*:"); + }); + } + + if ( (support.matchesSelector = rnative.test( (matches = docElem.matches || + docElem.webkitMatchesSelector || + docElem.mozMatchesSelector || + docElem.oMatchesSelector || + docElem.msMatchesSelector) )) ) { + + assert(function( el ) { + // Check to see if it's possible to do matchesSelector + // on a disconnected node (IE 9) + support.disconnectedMatch = matches.call( el, "*" ); + + // This should fail with an exception + // Gecko does not error, returns false instead + matches.call( el, "[s!='']:x" ); + rbuggyMatches.push( "!=", pseudos ); + }); + } + + rbuggyQSA = rbuggyQSA.length && new RegExp( rbuggyQSA.join("|") ); + rbuggyMatches = rbuggyMatches.length && new RegExp( rbuggyMatches.join("|") ); + + /* Contains + ---------------------------------------------------------------------- */ + hasCompare = rnative.test( docElem.compareDocumentPosition ); + + // Element contains another + // Purposefully self-exclusive + // As in, an element does not contain itself + contains = hasCompare || rnative.test( docElem.contains ) ? + function( a, b ) { + var adown = a.nodeType === 9 ? a.documentElement : a, + bup = b && b.parentNode; + return a === bup || !!( bup && bup.nodeType === 1 && ( + adown.contains ? + adown.contains( bup ) : + a.compareDocumentPosition && a.compareDocumentPosition( bup ) & 16 + )); + } : + function( a, b ) { + if ( b ) { + while ( (b = b.parentNode) ) { + if ( b === a ) { + return true; + } + } + } + return false; + }; + + /* Sorting + ---------------------------------------------------------------------- */ + + // Document order sorting + sortOrder = hasCompare ? + function( a, b ) { + + // Flag for duplicate removal + if ( a === b ) { + hasDuplicate = true; + return 0; + } + + // Sort on method existence if only one input has compareDocumentPosition + var compare = !a.compareDocumentPosition - !b.compareDocumentPosition; + if ( compare ) { + return compare; + } + + // Calculate position if both inputs belong to the same document + compare = ( a.ownerDocument || a ) === ( b.ownerDocument || b ) ? + a.compareDocumentPosition( b ) : + + // Otherwise we know they are disconnected + 1; + + // Disconnected nodes + if ( compare & 1 || + (!support.sortDetached && b.compareDocumentPosition( a ) === compare) ) { + + // Choose the first element that is related to our preferred document + if ( a === document || a.ownerDocument === preferredDoc && contains(preferredDoc, a) ) { + return -1; + } + if ( b === document || b.ownerDocument === preferredDoc && contains(preferredDoc, b) ) { + return 1; + } + + // Maintain original order + return sortInput ? + ( indexOf( sortInput, a ) - indexOf( sortInput, b ) ) : + 0; + } + + return compare & 4 ? -1 : 1; + } : + function( a, b ) { + // Exit early if the nodes are identical + if ( a === b ) { + hasDuplicate = true; + return 0; + } + + var cur, + i = 0, + aup = a.parentNode, + bup = b.parentNode, + ap = [ a ], + bp = [ b ]; + + // Parentless nodes are either documents or disconnected + if ( !aup || !bup ) { + return a === document ? -1 : + b === document ? 1 : + aup ? -1 : + bup ? 1 : + sortInput ? + ( indexOf( sortInput, a ) - indexOf( sortInput, b ) ) : + 0; + + // If the nodes are siblings, we can do a quick check + } else if ( aup === bup ) { + return siblingCheck( a, b ); + } + + // Otherwise we need full lists of their ancestors for comparison + cur = a; + while ( (cur = cur.parentNode) ) { + ap.unshift( cur ); + } + cur = b; + while ( (cur = cur.parentNode) ) { + bp.unshift( cur ); + } + + // Walk down the tree looking for a discrepancy + while ( ap[i] === bp[i] ) { + i++; + } + + return i ? + // Do a sibling check if the nodes have a common ancestor + siblingCheck( ap[i], bp[i] ) : + + // Otherwise nodes in our document sort first + ap[i] === preferredDoc ? -1 : + bp[i] === preferredDoc ? 1 : + 0; + }; + + return document; +}; + +Sizzle.matches = function( expr, elements ) { + return Sizzle( expr, null, null, elements ); +}; + +Sizzle.matchesSelector = function( elem, expr ) { + // Set document vars if needed + if ( ( elem.ownerDocument || elem ) !== document ) { + setDocument( elem ); + } + + if ( support.matchesSelector && documentIsHTML && + !nonnativeSelectorCache[ expr + " " ] && + ( !rbuggyMatches || !rbuggyMatches.test( expr ) ) && + ( !rbuggyQSA || !rbuggyQSA.test( expr ) ) ) { + + try { + var ret = matches.call( elem, expr ); + + // IE 9's matchesSelector returns false on disconnected nodes + if ( ret || support.disconnectedMatch || + // As well, disconnected nodes are said to be in a document + // fragment in IE 9 + elem.document && elem.document.nodeType !== 11 ) { + return ret; + } + } catch (e) { + nonnativeSelectorCache( expr, true ); + } + } + + return Sizzle( expr, document, null, [ elem ] ).length > 0; +}; + +Sizzle.contains = function( context, elem ) { + // Set document vars if needed + if ( ( context.ownerDocument || context ) !== document ) { + setDocument( context ); + } + return contains( context, elem ); +}; + +Sizzle.attr = function( elem, name ) { + // Set document vars if needed + if ( ( elem.ownerDocument || elem ) !== document ) { + setDocument( elem ); + } + + var fn = Expr.attrHandle[ name.toLowerCase() ], + // Don't get fooled by Object.prototype properties (jQuery #13807) + val = fn && hasOwn.call( Expr.attrHandle, name.toLowerCase() ) ? + fn( elem, name, !documentIsHTML ) : + undefined; + + return val !== undefined ? + val : + support.attributes || !documentIsHTML ? + elem.getAttribute( name ) : + (val = elem.getAttributeNode(name)) && val.specified ? + val.value : + null; +}; + +Sizzle.escape = function( sel ) { + return (sel + "").replace( rcssescape, fcssescape ); +}; + +Sizzle.error = function( msg ) { + throw new Error( "Syntax error, unrecognized expression: " + msg ); +}; + +/** + * Document sorting and removing duplicates + * @param {ArrayLike} results + */ +Sizzle.uniqueSort = function( results ) { + var elem, + duplicates = [], + j = 0, + i = 0; + + // Unless we *know* we can detect duplicates, assume their presence + hasDuplicate = !support.detectDuplicates; + sortInput = !support.sortStable && results.slice( 0 ); + results.sort( sortOrder ); + + if ( hasDuplicate ) { + while ( (elem = results[i++]) ) { + if ( elem === results[ i ] ) { + j = duplicates.push( i ); + } + } + while ( j-- ) { + results.splice( duplicates[ j ], 1 ); + } + } + + // Clear input after sorting to release objects + // See https://github.com/jquery/sizzle/pull/225 + sortInput = null; + + return results; +}; + +/** + * Utility function for retrieving the text value of an array of DOM nodes + * @param {Array|Element} elem + */ +getText = Sizzle.getText = function( elem ) { + var node, + ret = "", + i = 0, + nodeType = elem.nodeType; + + if ( !nodeType ) { + // If no nodeType, this is expected to be an array + while ( (node = elem[i++]) ) { + // Do not traverse comment nodes + ret += getText( node ); + } + } else if ( nodeType === 1 || nodeType === 9 || nodeType === 11 ) { + // Use textContent for elements + // innerText usage removed for consistency of new lines (jQuery #11153) + if ( typeof elem.textContent === "string" ) { + return elem.textContent; + } else { + // Traverse its children + for ( elem = elem.firstChild; elem; elem = elem.nextSibling ) { + ret += getText( elem ); + } + } + } else if ( nodeType === 3 || nodeType === 4 ) { + return elem.nodeValue; + } + // Do not include comment or processing instruction nodes + + return ret; +}; + +Expr = Sizzle.selectors = { + + // Can be adjusted by the user + cacheLength: 50, + + createPseudo: markFunction, + + match: matchExpr, + + attrHandle: {}, + + find: {}, + + relative: { + ">": { dir: "parentNode", first: true }, + " ": { dir: "parentNode" }, + "+": { dir: "previousSibling", first: true }, + "~": { dir: "previousSibling" } + }, + + preFilter: { + "ATTR": function( match ) { + match[1] = match[1].replace( runescape, funescape ); + + // Move the given value to match[3] whether quoted or unquoted + match[3] = ( match[3] || match[4] || match[5] || "" ).replace( runescape, funescape ); + + if ( match[2] === "~=" ) { + match[3] = " " + match[3] + " "; + } + + return match.slice( 0, 4 ); + }, + + "CHILD": function( match ) { + /* matches from matchExpr["CHILD"] + 1 type (only|nth|...) + 2 what (child|of-type) + 3 argument (even|odd|\d*|\d*n([+-]\d+)?|...) + 4 xn-component of xn+y argument ([+-]?\d*n|) + 5 sign of xn-component + 6 x of xn-component + 7 sign of y-component + 8 y of y-component + */ + match[1] = match[1].toLowerCase(); + + if ( match[1].slice( 0, 3 ) === "nth" ) { + // nth-* requires argument + if ( !match[3] ) { + Sizzle.error( match[0] ); + } + + // numeric x and y parameters for Expr.filter.CHILD + // remember that false/true cast respectively to 0/1 + match[4] = +( match[4] ? match[5] + (match[6] || 1) : 2 * ( match[3] === "even" || match[3] === "odd" ) ); + match[5] = +( ( match[7] + match[8] ) || match[3] === "odd" ); + + // other types prohibit arguments + } else if ( match[3] ) { + Sizzle.error( match[0] ); + } + + return match; + }, + + "PSEUDO": function( match ) { + var excess, + unquoted = !match[6] && match[2]; + + if ( matchExpr["CHILD"].test( match[0] ) ) { + return null; + } + + // Accept quoted arguments as-is + if ( match[3] ) { + match[2] = match[4] || match[5] || ""; + + // Strip excess characters from unquoted arguments + } else if ( unquoted && rpseudo.test( unquoted ) && + // Get excess from tokenize (recursively) + (excess = tokenize( unquoted, true )) && + // advance to the next closing parenthesis + (excess = unquoted.indexOf( ")", unquoted.length - excess ) - unquoted.length) ) { + + // excess is a negative index + match[0] = match[0].slice( 0, excess ); + match[2] = unquoted.slice( 0, excess ); + } + + // Return only captures needed by the pseudo filter method (type and argument) + return match.slice( 0, 3 ); + } + }, + + filter: { + + "TAG": function( nodeNameSelector ) { + var nodeName = nodeNameSelector.replace( runescape, funescape ).toLowerCase(); + return nodeNameSelector === "*" ? + function() { return true; } : + function( elem ) { + return elem.nodeName && elem.nodeName.toLowerCase() === nodeName; + }; + }, + + "CLASS": function( className ) { + var pattern = classCache[ className + " " ]; + + return pattern || + (pattern = new RegExp( "(^|" + whitespace + ")" + className + "(" + whitespace + "|$)" )) && + classCache( className, function( elem ) { + return pattern.test( typeof elem.className === "string" && elem.className || typeof elem.getAttribute !== "undefined" && elem.getAttribute("class") || "" ); + }); + }, + + "ATTR": function( name, operator, check ) { + return function( elem ) { + var result = Sizzle.attr( elem, name ); + + if ( result == null ) { + return operator === "!="; + } + if ( !operator ) { + return true; + } + + result += ""; + + return operator === "=" ? result === check : + operator === "!=" ? result !== check : + operator === "^=" ? check && result.indexOf( check ) === 0 : + operator === "*=" ? check && result.indexOf( check ) > -1 : + operator === "$=" ? check && result.slice( -check.length ) === check : + operator === "~=" ? ( " " + result.replace( rwhitespace, " " ) + " " ).indexOf( check ) > -1 : + operator === "|=" ? result === check || result.slice( 0, check.length + 1 ) === check + "-" : + false; + }; + }, + + "CHILD": function( type, what, argument, first, last ) { + var simple = type.slice( 0, 3 ) !== "nth", + forward = type.slice( -4 ) !== "last", + ofType = what === "of-type"; + + return first === 1 && last === 0 ? + + // Shortcut for :nth-*(n) + function( elem ) { + return !!elem.parentNode; + } : + + function( elem, context, xml ) { + var cache, uniqueCache, outerCache, node, nodeIndex, start, + dir = simple !== forward ? "nextSibling" : "previousSibling", + parent = elem.parentNode, + name = ofType && elem.nodeName.toLowerCase(), + useCache = !xml && !ofType, + diff = false; + + if ( parent ) { + + // :(first|last|only)-(child|of-type) + if ( simple ) { + while ( dir ) { + node = elem; + while ( (node = node[ dir ]) ) { + if ( ofType ? + node.nodeName.toLowerCase() === name : + node.nodeType === 1 ) { + + return false; + } + } + // Reverse direction for :only-* (if we haven't yet done so) + start = dir = type === "only" && !start && "nextSibling"; + } + return true; + } + + start = [ forward ? parent.firstChild : parent.lastChild ]; + + // non-xml :nth-child(...) stores cache data on `parent` + if ( forward && useCache ) { + + // Seek `elem` from a previously-cached index + + // ...in a gzip-friendly way + node = parent; + outerCache = node[ expando ] || (node[ expando ] = {}); + + // Support: IE <9 only + // Defend against cloned attroperties (jQuery gh-1709) + uniqueCache = outerCache[ node.uniqueID ] || + (outerCache[ node.uniqueID ] = {}); + + cache = uniqueCache[ type ] || []; + nodeIndex = cache[ 0 ] === dirruns && cache[ 1 ]; + diff = nodeIndex && cache[ 2 ]; + node = nodeIndex && parent.childNodes[ nodeIndex ]; + + while ( (node = ++nodeIndex && node && node[ dir ] || + + // Fallback to seeking `elem` from the start + (diff = nodeIndex = 0) || start.pop()) ) { + + // When found, cache indexes on `parent` and break + if ( node.nodeType === 1 && ++diff && node === elem ) { + uniqueCache[ type ] = [ dirruns, nodeIndex, diff ]; + break; + } + } + + } else { + // Use previously-cached element index if available + if ( useCache ) { + // ...in a gzip-friendly way + node = elem; + outerCache = node[ expando ] || (node[ expando ] = {}); + + // Support: IE <9 only + // Defend against cloned attroperties (jQuery gh-1709) + uniqueCache = outerCache[ node.uniqueID ] || + (outerCache[ node.uniqueID ] = {}); + + cache = uniqueCache[ type ] || []; + nodeIndex = cache[ 0 ] === dirruns && cache[ 1 ]; + diff = nodeIndex; + } + + // xml :nth-child(...) + // or :nth-last-child(...) or :nth(-last)?-of-type(...) + if ( diff === false ) { + // Use the same loop as above to seek `elem` from the start + while ( (node = ++nodeIndex && node && node[ dir ] || + (diff = nodeIndex = 0) || start.pop()) ) { + + if ( ( ofType ? + node.nodeName.toLowerCase() === name : + node.nodeType === 1 ) && + ++diff ) { + + // Cache the index of each encountered element + if ( useCache ) { + outerCache = node[ expando ] || (node[ expando ] = {}); + + // Support: IE <9 only + // Defend against cloned attroperties (jQuery gh-1709) + uniqueCache = outerCache[ node.uniqueID ] || + (outerCache[ node.uniqueID ] = {}); + + uniqueCache[ type ] = [ dirruns, diff ]; + } + + if ( node === elem ) { + break; + } + } + } + } + } + + // Incorporate the offset, then check against cycle size + diff -= last; + return diff === first || ( diff % first === 0 && diff / first >= 0 ); + } + }; + }, + + "PSEUDO": function( pseudo, argument ) { + // pseudo-class names are case-insensitive + // http://www.w3.org/TR/selectors/#pseudo-classes + // Prioritize by case sensitivity in case custom pseudos are added with uppercase letters + // Remember that setFilters inherits from pseudos + var args, + fn = Expr.pseudos[ pseudo ] || Expr.setFilters[ pseudo.toLowerCase() ] || + Sizzle.error( "unsupported pseudo: " + pseudo ); + + // The user may use createPseudo to indicate that + // arguments are needed to create the filter function + // just as Sizzle does + if ( fn[ expando ] ) { + return fn( argument ); + } + + // But maintain support for old signatures + if ( fn.length > 1 ) { + args = [ pseudo, pseudo, "", argument ]; + return Expr.setFilters.hasOwnProperty( pseudo.toLowerCase() ) ? + markFunction(function( seed, matches ) { + var idx, + matched = fn( seed, argument ), + i = matched.length; + while ( i-- ) { + idx = indexOf( seed, matched[i] ); + seed[ idx ] = !( matches[ idx ] = matched[i] ); + } + }) : + function( elem ) { + return fn( elem, 0, args ); + }; + } + + return fn; + } + }, + + pseudos: { + // Potentially complex pseudos + "not": markFunction(function( selector ) { + // Trim the selector passed to compile + // to avoid treating leading and trailing + // spaces as combinators + var input = [], + results = [], + matcher = compile( selector.replace( rtrim, "$1" ) ); + + return matcher[ expando ] ? + markFunction(function( seed, matches, context, xml ) { + var elem, + unmatched = matcher( seed, null, xml, [] ), + i = seed.length; + + // Match elements unmatched by `matcher` + while ( i-- ) { + if ( (elem = unmatched[i]) ) { + seed[i] = !(matches[i] = elem); + } + } + }) : + function( elem, context, xml ) { + input[0] = elem; + matcher( input, null, xml, results ); + // Don't keep the element (issue #299) + input[0] = null; + return !results.pop(); + }; + }), + + "has": markFunction(function( selector ) { + return function( elem ) { + return Sizzle( selector, elem ).length > 0; + }; + }), + + "contains": markFunction(function( text ) { + text = text.replace( runescape, funescape ); + return function( elem ) { + return ( elem.textContent || getText( elem ) ).indexOf( text ) > -1; + }; + }), + + // "Whether an element is represented by a :lang() selector + // is based solely on the element's language value + // being equal to the identifier C, + // or beginning with the identifier C immediately followed by "-". + // The matching of C against the element's language value is performed case-insensitively. + // The identifier C does not have to be a valid language name." + // http://www.w3.org/TR/selectors/#lang-pseudo + "lang": markFunction( function( lang ) { + // lang value must be a valid identifier + if ( !ridentifier.test(lang || "") ) { + Sizzle.error( "unsupported lang: " + lang ); + } + lang = lang.replace( runescape, funescape ).toLowerCase(); + return function( elem ) { + var elemLang; + do { + if ( (elemLang = documentIsHTML ? + elem.lang : + elem.getAttribute("xml:lang") || elem.getAttribute("lang")) ) { + + elemLang = elemLang.toLowerCase(); + return elemLang === lang || elemLang.indexOf( lang + "-" ) === 0; + } + } while ( (elem = elem.parentNode) && elem.nodeType === 1 ); + return false; + }; + }), + + // Miscellaneous + "target": function( elem ) { + var hash = window.location && window.location.hash; + return hash && hash.slice( 1 ) === elem.id; + }, + + "root": function( elem ) { + return elem === docElem; + }, + + "focus": function( elem ) { + return elem === document.activeElement && (!document.hasFocus || document.hasFocus()) && !!(elem.type || elem.href || ~elem.tabIndex); + }, + + // Boolean properties + "enabled": createDisabledPseudo( false ), + "disabled": createDisabledPseudo( true ), + + "checked": function( elem ) { + // In CSS3, :checked should return both checked and selected elements + // http://www.w3.org/TR/2011/REC-css3-selectors-20110929/#checked + var nodeName = elem.nodeName.toLowerCase(); + return (nodeName === "input" && !!elem.checked) || (nodeName === "option" && !!elem.selected); + }, + + "selected": function( elem ) { + // Accessing this property makes selected-by-default + // options in Safari work properly + if ( elem.parentNode ) { + elem.parentNode.selectedIndex; + } + + return elem.selected === true; + }, + + // Contents + "empty": function( elem ) { + // http://www.w3.org/TR/selectors/#empty-pseudo + // :empty is negated by element (1) or content nodes (text: 3; cdata: 4; entity ref: 5), + // but not by others (comment: 8; processing instruction: 7; etc.) + // nodeType < 6 works because attributes (2) do not appear as children + for ( elem = elem.firstChild; elem; elem = elem.nextSibling ) { + if ( elem.nodeType < 6 ) { + return false; + } + } + return true; + }, + + "parent": function( elem ) { + return !Expr.pseudos["empty"]( elem ); + }, + + // Element/input types + "header": function( elem ) { + return rheader.test( elem.nodeName ); + }, + + "input": function( elem ) { + return rinputs.test( elem.nodeName ); + }, + + "button": function( elem ) { + var name = elem.nodeName.toLowerCase(); + return name === "input" && elem.type === "button" || name === "button"; + }, + + "text": function( elem ) { + var attr; + return elem.nodeName.toLowerCase() === "input" && + elem.type === "text" && + + // Support: IE<8 + // New HTML5 attribute values (e.g., "search") appear with elem.type === "text" + ( (attr = elem.getAttribute("type")) == null || attr.toLowerCase() === "text" ); + }, + + // Position-in-collection + "first": createPositionalPseudo(function() { + return [ 0 ]; + }), + + "last": createPositionalPseudo(function( matchIndexes, length ) { + return [ length - 1 ]; + }), + + "eq": createPositionalPseudo(function( matchIndexes, length, argument ) { + return [ argument < 0 ? argument + length : argument ]; + }), + + "even": createPositionalPseudo(function( matchIndexes, length ) { + var i = 0; + for ( ; i < length; i += 2 ) { + matchIndexes.push( i ); + } + return matchIndexes; + }), + + "odd": createPositionalPseudo(function( matchIndexes, length ) { + var i = 1; + for ( ; i < length; i += 2 ) { + matchIndexes.push( i ); + } + return matchIndexes; + }), + + "lt": createPositionalPseudo(function( matchIndexes, length, argument ) { + var i = argument < 0 ? + argument + length : + argument > length ? + length : + argument; + for ( ; --i >= 0; ) { + matchIndexes.push( i ); + } + return matchIndexes; + }), + + "gt": createPositionalPseudo(function( matchIndexes, length, argument ) { + var i = argument < 0 ? argument + length : argument; + for ( ; ++i < length; ) { + matchIndexes.push( i ); + } + return matchIndexes; + }) + } +}; + +Expr.pseudos["nth"] = Expr.pseudos["eq"]; + +// Add button/input type pseudos +for ( i in { radio: true, checkbox: true, file: true, password: true, image: true } ) { + Expr.pseudos[ i ] = createInputPseudo( i ); +} +for ( i in { submit: true, reset: true } ) { + Expr.pseudos[ i ] = createButtonPseudo( i ); +} + +// Easy API for creating new setFilters +function setFilters() {} +setFilters.prototype = Expr.filters = Expr.pseudos; +Expr.setFilters = new setFilters(); + +tokenize = Sizzle.tokenize = function( selector, parseOnly ) { + var matched, match, tokens, type, + soFar, groups, preFilters, + cached = tokenCache[ selector + " " ]; + + if ( cached ) { + return parseOnly ? 0 : cached.slice( 0 ); + } + + soFar = selector; + groups = []; + preFilters = Expr.preFilter; + + while ( soFar ) { + + // Comma and first run + if ( !matched || (match = rcomma.exec( soFar )) ) { + if ( match ) { + // Don't consume trailing commas as valid + soFar = soFar.slice( match[0].length ) || soFar; + } + groups.push( (tokens = []) ); + } + + matched = false; + + // Combinators + if ( (match = rcombinators.exec( soFar )) ) { + matched = match.shift(); + tokens.push({ + value: matched, + // Cast descendant combinators to space + type: match[0].replace( rtrim, " " ) + }); + soFar = soFar.slice( matched.length ); + } + + // Filters + for ( type in Expr.filter ) { + if ( (match = matchExpr[ type ].exec( soFar )) && (!preFilters[ type ] || + (match = preFilters[ type ]( match ))) ) { + matched = match.shift(); + tokens.push({ + value: matched, + type: type, + matches: match + }); + soFar = soFar.slice( matched.length ); + } + } + + if ( !matched ) { + break; + } + } + + // Return the length of the invalid excess + // if we're just parsing + // Otherwise, throw an error or return tokens + return parseOnly ? + soFar.length : + soFar ? + Sizzle.error( selector ) : + // Cache the tokens + tokenCache( selector, groups ).slice( 0 ); +}; + +function toSelector( tokens ) { + var i = 0, + len = tokens.length, + selector = ""; + for ( ; i < len; i++ ) { + selector += tokens[i].value; + } + return selector; +} + +function addCombinator( matcher, combinator, base ) { + var dir = combinator.dir, + skip = combinator.next, + key = skip || dir, + checkNonElements = base && key === "parentNode", + doneName = done++; + + return combinator.first ? + // Check against closest ancestor/preceding element + function( elem, context, xml ) { + while ( (elem = elem[ dir ]) ) { + if ( elem.nodeType === 1 || checkNonElements ) { + return matcher( elem, context, xml ); + } + } + return false; + } : + + // Check against all ancestor/preceding elements + function( elem, context, xml ) { + var oldCache, uniqueCache, outerCache, + newCache = [ dirruns, doneName ]; + + // We can't set arbitrary data on XML nodes, so they don't benefit from combinator caching + if ( xml ) { + while ( (elem = elem[ dir ]) ) { + if ( elem.nodeType === 1 || checkNonElements ) { + if ( matcher( elem, context, xml ) ) { + return true; + } + } + } + } else { + while ( (elem = elem[ dir ]) ) { + if ( elem.nodeType === 1 || checkNonElements ) { + outerCache = elem[ expando ] || (elem[ expando ] = {}); + + // Support: IE <9 only + // Defend against cloned attroperties (jQuery gh-1709) + uniqueCache = outerCache[ elem.uniqueID ] || (outerCache[ elem.uniqueID ] = {}); + + if ( skip && skip === elem.nodeName.toLowerCase() ) { + elem = elem[ dir ] || elem; + } else if ( (oldCache = uniqueCache[ key ]) && + oldCache[ 0 ] === dirruns && oldCache[ 1 ] === doneName ) { + + // Assign to newCache so results back-propagate to previous elements + return (newCache[ 2 ] = oldCache[ 2 ]); + } else { + // Reuse newcache so results back-propagate to previous elements + uniqueCache[ key ] = newCache; + + // A match means we're done; a fail means we have to keep checking + if ( (newCache[ 2 ] = matcher( elem, context, xml )) ) { + return true; + } + } + } + } + } + return false; + }; +} + +function elementMatcher( matchers ) { + return matchers.length > 1 ? + function( elem, context, xml ) { + var i = matchers.length; + while ( i-- ) { + if ( !matchers[i]( elem, context, xml ) ) { + return false; + } + } + return true; + } : + matchers[0]; +} + +function multipleContexts( selector, contexts, results ) { + var i = 0, + len = contexts.length; + for ( ; i < len; i++ ) { + Sizzle( selector, contexts[i], results ); + } + return results; +} + +function condense( unmatched, map, filter, context, xml ) { + var elem, + newUnmatched = [], + i = 0, + len = unmatched.length, + mapped = map != null; + + for ( ; i < len; i++ ) { + if ( (elem = unmatched[i]) ) { + if ( !filter || filter( elem, context, xml ) ) { + newUnmatched.push( elem ); + if ( mapped ) { + map.push( i ); + } + } + } + } + + return newUnmatched; +} + +function setMatcher( preFilter, selector, matcher, postFilter, postFinder, postSelector ) { + if ( postFilter && !postFilter[ expando ] ) { + postFilter = setMatcher( postFilter ); + } + if ( postFinder && !postFinder[ expando ] ) { + postFinder = setMatcher( postFinder, postSelector ); + } + return markFunction(function( seed, results, context, xml ) { + var temp, i, elem, + preMap = [], + postMap = [], + preexisting = results.length, + + // Get initial elements from seed or context + elems = seed || multipleContexts( selector || "*", context.nodeType ? [ context ] : context, [] ), + + // Prefilter to get matcher input, preserving a map for seed-results synchronization + matcherIn = preFilter && ( seed || !selector ) ? + condense( elems, preMap, preFilter, context, xml ) : + elems, + + matcherOut = matcher ? + // If we have a postFinder, or filtered seed, or non-seed postFilter or preexisting results, + postFinder || ( seed ? preFilter : preexisting || postFilter ) ? + + // ...intermediate processing is necessary + [] : + + // ...otherwise use results directly + results : + matcherIn; + + // Find primary matches + if ( matcher ) { + matcher( matcherIn, matcherOut, context, xml ); + } + + // Apply postFilter + if ( postFilter ) { + temp = condense( matcherOut, postMap ); + postFilter( temp, [], context, xml ); + + // Un-match failing elements by moving them back to matcherIn + i = temp.length; + while ( i-- ) { + if ( (elem = temp[i]) ) { + matcherOut[ postMap[i] ] = !(matcherIn[ postMap[i] ] = elem); + } + } + } + + if ( seed ) { + if ( postFinder || preFilter ) { + if ( postFinder ) { + // Get the final matcherOut by condensing this intermediate into postFinder contexts + temp = []; + i = matcherOut.length; + while ( i-- ) { + if ( (elem = matcherOut[i]) ) { + // Restore matcherIn since elem is not yet a final match + temp.push( (matcherIn[i] = elem) ); + } + } + postFinder( null, (matcherOut = []), temp, xml ); + } + + // Move matched elements from seed to results to keep them synchronized + i = matcherOut.length; + while ( i-- ) { + if ( (elem = matcherOut[i]) && + (temp = postFinder ? indexOf( seed, elem ) : preMap[i]) > -1 ) { + + seed[temp] = !(results[temp] = elem); + } + } + } + + // Add elements to results, through postFinder if defined + } else { + matcherOut = condense( + matcherOut === results ? + matcherOut.splice( preexisting, matcherOut.length ) : + matcherOut + ); + if ( postFinder ) { + postFinder( null, results, matcherOut, xml ); + } else { + push.apply( results, matcherOut ); + } + } + }); +} + +function matcherFromTokens( tokens ) { + var checkContext, matcher, j, + len = tokens.length, + leadingRelative = Expr.relative[ tokens[0].type ], + implicitRelative = leadingRelative || Expr.relative[" "], + i = leadingRelative ? 1 : 0, + + // The foundational matcher ensures that elements are reachable from top-level context(s) + matchContext = addCombinator( function( elem ) { + return elem === checkContext; + }, implicitRelative, true ), + matchAnyContext = addCombinator( function( elem ) { + return indexOf( checkContext, elem ) > -1; + }, implicitRelative, true ), + matchers = [ function( elem, context, xml ) { + var ret = ( !leadingRelative && ( xml || context !== outermostContext ) ) || ( + (checkContext = context).nodeType ? + matchContext( elem, context, xml ) : + matchAnyContext( elem, context, xml ) ); + // Avoid hanging onto element (issue #299) + checkContext = null; + return ret; + } ]; + + for ( ; i < len; i++ ) { + if ( (matcher = Expr.relative[ tokens[i].type ]) ) { + matchers = [ addCombinator(elementMatcher( matchers ), matcher) ]; + } else { + matcher = Expr.filter[ tokens[i].type ].apply( null, tokens[i].matches ); + + // Return special upon seeing a positional matcher + if ( matcher[ expando ] ) { + // Find the next relative operator (if any) for proper handling + j = ++i; + for ( ; j < len; j++ ) { + if ( Expr.relative[ tokens[j].type ] ) { + break; + } + } + return setMatcher( + i > 1 && elementMatcher( matchers ), + i > 1 && toSelector( + // If the preceding token was a descendant combinator, insert an implicit any-element `*` + tokens.slice( 0, i - 1 ).concat({ value: tokens[ i - 2 ].type === " " ? "*" : "" }) + ).replace( rtrim, "$1" ), + matcher, + i < j && matcherFromTokens( tokens.slice( i, j ) ), + j < len && matcherFromTokens( (tokens = tokens.slice( j )) ), + j < len && toSelector( tokens ) + ); + } + matchers.push( matcher ); + } + } + + return elementMatcher( matchers ); +} + +function matcherFromGroupMatchers( elementMatchers, setMatchers ) { + var bySet = setMatchers.length > 0, + byElement = elementMatchers.length > 0, + superMatcher = function( seed, context, xml, results, outermost ) { + var elem, j, matcher, + matchedCount = 0, + i = "0", + unmatched = seed && [], + setMatched = [], + contextBackup = outermostContext, + // We must always have either seed elements or outermost context + elems = seed || byElement && Expr.find["TAG"]( "*", outermost ), + // Use integer dirruns iff this is the outermost matcher + dirrunsUnique = (dirruns += contextBackup == null ? 1 : Math.random() || 0.1), + len = elems.length; + + if ( outermost ) { + outermostContext = context === document || context || outermost; + } + + // Add elements passing elementMatchers directly to results + // Support: IE<9, Safari + // Tolerate NodeList properties (IE: "length"; Safari: ) matching elements by id + for ( ; i !== len && (elem = elems[i]) != null; i++ ) { + if ( byElement && elem ) { + j = 0; + if ( !context && elem.ownerDocument !== document ) { + setDocument( elem ); + xml = !documentIsHTML; + } + while ( (matcher = elementMatchers[j++]) ) { + if ( matcher( elem, context || document, xml) ) { + results.push( elem ); + break; + } + } + if ( outermost ) { + dirruns = dirrunsUnique; + } + } + + // Track unmatched elements for set filters + if ( bySet ) { + // They will have gone through all possible matchers + if ( (elem = !matcher && elem) ) { + matchedCount--; + } + + // Lengthen the array for every element, matched or not + if ( seed ) { + unmatched.push( elem ); + } + } + } + + // `i` is now the count of elements visited above, and adding it to `matchedCount` + // makes the latter nonnegative. + matchedCount += i; + + // Apply set filters to unmatched elements + // NOTE: This can be skipped if there are no unmatched elements (i.e., `matchedCount` + // equals `i`), unless we didn't visit _any_ elements in the above loop because we have + // no element matchers and no seed. + // Incrementing an initially-string "0" `i` allows `i` to remain a string only in that + // case, which will result in a "00" `matchedCount` that differs from `i` but is also + // numerically zero. + if ( bySet && i !== matchedCount ) { + j = 0; + while ( (matcher = setMatchers[j++]) ) { + matcher( unmatched, setMatched, context, xml ); + } + + if ( seed ) { + // Reintegrate element matches to eliminate the need for sorting + if ( matchedCount > 0 ) { + while ( i-- ) { + if ( !(unmatched[i] || setMatched[i]) ) { + setMatched[i] = pop.call( results ); + } + } + } + + // Discard index placeholder values to get only actual matches + setMatched = condense( setMatched ); + } + + // Add matches to results + push.apply( results, setMatched ); + + // Seedless set matches succeeding multiple successful matchers stipulate sorting + if ( outermost && !seed && setMatched.length > 0 && + ( matchedCount + setMatchers.length ) > 1 ) { + + Sizzle.uniqueSort( results ); + } + } + + // Override manipulation of globals by nested matchers + if ( outermost ) { + dirruns = dirrunsUnique; + outermostContext = contextBackup; + } + + return unmatched; + }; + + return bySet ? + markFunction( superMatcher ) : + superMatcher; +} + +compile = Sizzle.compile = function( selector, match /* Internal Use Only */ ) { + var i, + setMatchers = [], + elementMatchers = [], + cached = compilerCache[ selector + " " ]; + + if ( !cached ) { + // Generate a function of recursive functions that can be used to check each element + if ( !match ) { + match = tokenize( selector ); + } + i = match.length; + while ( i-- ) { + cached = matcherFromTokens( match[i] ); + if ( cached[ expando ] ) { + setMatchers.push( cached ); + } else { + elementMatchers.push( cached ); + } + } + + // Cache the compiled function + cached = compilerCache( selector, matcherFromGroupMatchers( elementMatchers, setMatchers ) ); + + // Save selector and tokenization + cached.selector = selector; + } + return cached; +}; + +/** + * A low-level selection function that works with Sizzle's compiled + * selector functions + * @param {String|Function} selector A selector or a pre-compiled + * selector function built with Sizzle.compile + * @param {Element} context + * @param {Array} [results] + * @param {Array} [seed] A set of elements to match against + */ +select = Sizzle.select = function( selector, context, results, seed ) { + var i, tokens, token, type, find, + compiled = typeof selector === "function" && selector, + match = !seed && tokenize( (selector = compiled.selector || selector) ); + + results = results || []; + + // Try to minimize operations if there is only one selector in the list and no seed + // (the latter of which guarantees us context) + if ( match.length === 1 ) { + + // Reduce context if the leading compound selector is an ID + tokens = match[0] = match[0].slice( 0 ); + if ( tokens.length > 2 && (token = tokens[0]).type === "ID" && + context.nodeType === 9 && documentIsHTML && Expr.relative[ tokens[1].type ] ) { + + context = ( Expr.find["ID"]( token.matches[0].replace(runescape, funescape), context ) || [] )[0]; + if ( !context ) { + return results; + + // Precompiled matchers will still verify ancestry, so step up a level + } else if ( compiled ) { + context = context.parentNode; + } + + selector = selector.slice( tokens.shift().value.length ); + } + + // Fetch a seed set for right-to-left matching + i = matchExpr["needsContext"].test( selector ) ? 0 : tokens.length; + while ( i-- ) { + token = tokens[i]; + + // Abort if we hit a combinator + if ( Expr.relative[ (type = token.type) ] ) { + break; + } + if ( (find = Expr.find[ type ]) ) { + // Search, expanding context for leading sibling combinators + if ( (seed = find( + token.matches[0].replace( runescape, funescape ), + rsibling.test( tokens[0].type ) && testContext( context.parentNode ) || context + )) ) { + + // If seed is empty or no tokens remain, we can return early + tokens.splice( i, 1 ); + selector = seed.length && toSelector( tokens ); + if ( !selector ) { + push.apply( results, seed ); + return results; + } + + break; + } + } + } + } + + // Compile and execute a filtering function if one is not provided + // Provide `match` to avoid retokenization if we modified the selector above + ( compiled || compile( selector, match ) )( + seed, + context, + !documentIsHTML, + results, + !context || rsibling.test( selector ) && testContext( context.parentNode ) || context + ); + return results; +}; + +// One-time assignments + +// Sort stability +support.sortStable = expando.split("").sort( sortOrder ).join("") === expando; + +// Support: Chrome 14-35+ +// Always assume duplicates if they aren't passed to the comparison function +support.detectDuplicates = !!hasDuplicate; + +// Initialize against the default document +setDocument(); + +// Support: Webkit<537.32 - Safari 6.0.3/Chrome 25 (fixed in Chrome 27) +// Detached nodes confoundingly follow *each other* +support.sortDetached = assert(function( el ) { + // Should return 1, but returns 4 (following) + return el.compareDocumentPosition( document.createElement("fieldset") ) & 1; +}); + +// Support: IE<8 +// Prevent attribute/property "interpolation" +// https://msdn.microsoft.com/en-us/library/ms536429%28VS.85%29.aspx +if ( !assert(function( el ) { + el.innerHTML = ""; + return el.firstChild.getAttribute("href") === "#" ; +}) ) { + addHandle( "type|href|height|width", function( elem, name, isXML ) { + if ( !isXML ) { + return elem.getAttribute( name, name.toLowerCase() === "type" ? 1 : 2 ); + } + }); +} + +// Support: IE<9 +// Use defaultValue in place of getAttribute("value") +if ( !support.attributes || !assert(function( el ) { + el.innerHTML = ""; + el.firstChild.setAttribute( "value", "" ); + return el.firstChild.getAttribute( "value" ) === ""; +}) ) { + addHandle( "value", function( elem, name, isXML ) { + if ( !isXML && elem.nodeName.toLowerCase() === "input" ) { + return elem.defaultValue; + } + }); +} + +// Support: IE<9 +// Use getAttributeNode to fetch booleans when getAttribute lies +if ( !assert(function( el ) { + return el.getAttribute("disabled") == null; +}) ) { + addHandle( booleans, function( elem, name, isXML ) { + var val; + if ( !isXML ) { + return elem[ name ] === true ? name.toLowerCase() : + (val = elem.getAttributeNode( name )) && val.specified ? + val.value : + null; + } + }); +} + +return Sizzle; + +})( window ); + + + +jQuery.find = Sizzle; +jQuery.expr = Sizzle.selectors; + +// Deprecated +jQuery.expr[ ":" ] = jQuery.expr.pseudos; +jQuery.uniqueSort = jQuery.unique = Sizzle.uniqueSort; +jQuery.text = Sizzle.getText; +jQuery.isXMLDoc = Sizzle.isXML; +jQuery.contains = Sizzle.contains; +jQuery.escapeSelector = Sizzle.escape; + + + + +var dir = function( elem, dir, until ) { + var matched = [], + truncate = until !== undefined; + + while ( ( elem = elem[ dir ] ) && elem.nodeType !== 9 ) { + if ( elem.nodeType === 1 ) { + if ( truncate && jQuery( elem ).is( until ) ) { + break; + } + matched.push( elem ); + } + } + return matched; +}; + + +var siblings = function( n, elem ) { + var matched = []; + + for ( ; n; n = n.nextSibling ) { + if ( n.nodeType === 1 && n !== elem ) { + matched.push( n ); + } + } + + return matched; +}; + + +var rneedsContext = jQuery.expr.match.needsContext; + + + +function nodeName( elem, name ) { + + return elem.nodeName && elem.nodeName.toLowerCase() === name.toLowerCase(); + +}; +var rsingleTag = ( /^<([a-z][^\/\0>:\x20\t\r\n\f]*)[\x20\t\r\n\f]*\/?>(?:<\/\1>|)$/i ); + + + +// Implement the identical functionality for filter and not +function winnow( elements, qualifier, not ) { + if ( isFunction( qualifier ) ) { + return jQuery.grep( elements, function( elem, i ) { + return !!qualifier.call( elem, i, elem ) !== not; + } ); + } + + // Single element + if ( qualifier.nodeType ) { + return jQuery.grep( elements, function( elem ) { + return ( elem === qualifier ) !== not; + } ); + } + + // Arraylike of elements (jQuery, arguments, Array) + if ( typeof qualifier !== "string" ) { + return jQuery.grep( elements, function( elem ) { + return ( indexOf.call( qualifier, elem ) > -1 ) !== not; + } ); + } + + // Filtered directly for both simple and complex selectors + return jQuery.filter( qualifier, elements, not ); +} + +jQuery.filter = function( expr, elems, not ) { + var elem = elems[ 0 ]; + + if ( not ) { + expr = ":not(" + expr + ")"; + } + + if ( elems.length === 1 && elem.nodeType === 1 ) { + return jQuery.find.matchesSelector( elem, expr ) ? [ elem ] : []; + } + + return jQuery.find.matches( expr, jQuery.grep( elems, function( elem ) { + return elem.nodeType === 1; + } ) ); +}; + +jQuery.fn.extend( { + find: function( selector ) { + var i, ret, + len = this.length, + self = this; + + if ( typeof selector !== "string" ) { + return this.pushStack( jQuery( selector ).filter( function() { + for ( i = 0; i < len; i++ ) { + if ( jQuery.contains( self[ i ], this ) ) { + return true; + } + } + } ) ); + } + + ret = this.pushStack( [] ); + + for ( i = 0; i < len; i++ ) { + jQuery.find( selector, self[ i ], ret ); + } + + return len > 1 ? jQuery.uniqueSort( ret ) : ret; + }, + filter: function( selector ) { + return this.pushStack( winnow( this, selector || [], false ) ); + }, + not: function( selector ) { + return this.pushStack( winnow( this, selector || [], true ) ); + }, + is: function( selector ) { + return !!winnow( + this, + + // If this is a positional/relative selector, check membership in the returned set + // so $("p:first").is("p:last") won't return true for a doc with two "p". + typeof selector === "string" && rneedsContext.test( selector ) ? + jQuery( selector ) : + selector || [], + false + ).length; + } +} ); + + +// Initialize a jQuery object + + +// A central reference to the root jQuery(document) +var rootjQuery, + + // A simple way to check for HTML strings + // Prioritize #id over to avoid XSS via location.hash (#9521) + // Strict HTML recognition (#11290: must start with <) + // Shortcut simple #id case for speed + rquickExpr = /^(?:\s*(<[\w\W]+>)[^>]*|#([\w-]+))$/, + + init = jQuery.fn.init = function( selector, context, root ) { + var match, elem; + + // HANDLE: $(""), $(null), $(undefined), $(false) + if ( !selector ) { + return this; + } + + // Method init() accepts an alternate rootjQuery + // so migrate can support jQuery.sub (gh-2101) + root = root || rootjQuery; + + // Handle HTML strings + if ( typeof selector === "string" ) { + if ( selector[ 0 ] === "<" && + selector[ selector.length - 1 ] === ">" && + selector.length >= 3 ) { + + // Assume that strings that start and end with <> are HTML and skip the regex check + match = [ null, selector, null ]; + + } else { + match = rquickExpr.exec( selector ); + } + + // Match html or make sure no context is specified for #id + if ( match && ( match[ 1 ] || !context ) ) { + + // HANDLE: $(html) -> $(array) + if ( match[ 1 ] ) { + context = context instanceof jQuery ? context[ 0 ] : context; + + // Option to run scripts is true for back-compat + // Intentionally let the error be thrown if parseHTML is not present + jQuery.merge( this, jQuery.parseHTML( + match[ 1 ], + context && context.nodeType ? context.ownerDocument || context : document, + true + ) ); + + // HANDLE: $(html, props) + if ( rsingleTag.test( match[ 1 ] ) && jQuery.isPlainObject( context ) ) { + for ( match in context ) { + + // Properties of context are called as methods if possible + if ( isFunction( this[ match ] ) ) { + this[ match ]( context[ match ] ); + + // ...and otherwise set as attributes + } else { + this.attr( match, context[ match ] ); + } + } + } + + return this; + + // HANDLE: $(#id) + } else { + elem = document.getElementById( match[ 2 ] ); + + if ( elem ) { + + // Inject the element directly into the jQuery object + this[ 0 ] = elem; + this.length = 1; + } + return this; + } + + // HANDLE: $(expr, $(...)) + } else if ( !context || context.jquery ) { + return ( context || root ).find( selector ); + + // HANDLE: $(expr, context) + // (which is just equivalent to: $(context).find(expr) + } else { + return this.constructor( context ).find( selector ); + } + + // HANDLE: $(DOMElement) + } else if ( selector.nodeType ) { + this[ 0 ] = selector; + this.length = 1; + return this; + + // HANDLE: $(function) + // Shortcut for document ready + } else if ( isFunction( selector ) ) { + return root.ready !== undefined ? + root.ready( selector ) : + + // Execute immediately if ready is not present + selector( jQuery ); + } + + return jQuery.makeArray( selector, this ); + }; + +// Give the init function the jQuery prototype for later instantiation +init.prototype = jQuery.fn; + +// Initialize central reference +rootjQuery = jQuery( document ); + + +var rparentsprev = /^(?:parents|prev(?:Until|All))/, + + // Methods guaranteed to produce a unique set when starting from a unique set + guaranteedUnique = { + children: true, + contents: true, + next: true, + prev: true + }; + +jQuery.fn.extend( { + has: function( target ) { + var targets = jQuery( target, this ), + l = targets.length; + + return this.filter( function() { + var i = 0; + for ( ; i < l; i++ ) { + if ( jQuery.contains( this, targets[ i ] ) ) { + return true; + } + } + } ); + }, + + closest: function( selectors, context ) { + var cur, + i = 0, + l = this.length, + matched = [], + targets = typeof selectors !== "string" && jQuery( selectors ); + + // Positional selectors never match, since there's no _selection_ context + if ( !rneedsContext.test( selectors ) ) { + for ( ; i < l; i++ ) { + for ( cur = this[ i ]; cur && cur !== context; cur = cur.parentNode ) { + + // Always skip document fragments + if ( cur.nodeType < 11 && ( targets ? + targets.index( cur ) > -1 : + + // Don't pass non-elements to Sizzle + cur.nodeType === 1 && + jQuery.find.matchesSelector( cur, selectors ) ) ) { + + matched.push( cur ); + break; + } + } + } + } + + return this.pushStack( matched.length > 1 ? jQuery.uniqueSort( matched ) : matched ); + }, + + // Determine the position of an element within the set + index: function( elem ) { + + // No argument, return index in parent + if ( !elem ) { + return ( this[ 0 ] && this[ 0 ].parentNode ) ? this.first().prevAll().length : -1; + } + + // Index in selector + if ( typeof elem === "string" ) { + return indexOf.call( jQuery( elem ), this[ 0 ] ); + } + + // Locate the position of the desired element + return indexOf.call( this, + + // If it receives a jQuery object, the first element is used + elem.jquery ? elem[ 0 ] : elem + ); + }, + + add: function( selector, context ) { + return this.pushStack( + jQuery.uniqueSort( + jQuery.merge( this.get(), jQuery( selector, context ) ) + ) + ); + }, + + addBack: function( selector ) { + return this.add( selector == null ? + this.prevObject : this.prevObject.filter( selector ) + ); + } +} ); + +function sibling( cur, dir ) { + while ( ( cur = cur[ dir ] ) && cur.nodeType !== 1 ) {} + return cur; +} + +jQuery.each( { + parent: function( elem ) { + var parent = elem.parentNode; + return parent && parent.nodeType !== 11 ? parent : null; + }, + parents: function( elem ) { + return dir( elem, "parentNode" ); + }, + parentsUntil: function( elem, i, until ) { + return dir( elem, "parentNode", until ); + }, + next: function( elem ) { + return sibling( elem, "nextSibling" ); + }, + prev: function( elem ) { + return sibling( elem, "previousSibling" ); + }, + nextAll: function( elem ) { + return dir( elem, "nextSibling" ); + }, + prevAll: function( elem ) { + return dir( elem, "previousSibling" ); + }, + nextUntil: function( elem, i, until ) { + return dir( elem, "nextSibling", until ); + }, + prevUntil: function( elem, i, until ) { + return dir( elem, "previousSibling", until ); + }, + siblings: function( elem ) { + return siblings( ( elem.parentNode || {} ).firstChild, elem ); + }, + children: function( elem ) { + return siblings( elem.firstChild ); + }, + contents: function( elem ) { + if ( typeof elem.contentDocument !== "undefined" ) { + return elem.contentDocument; + } + + // Support: IE 9 - 11 only, iOS 7 only, Android Browser <=4.3 only + // Treat the template element as a regular one in browsers that + // don't support it. + if ( nodeName( elem, "template" ) ) { + elem = elem.content || elem; + } + + return jQuery.merge( [], elem.childNodes ); + } +}, function( name, fn ) { + jQuery.fn[ name ] = function( until, selector ) { + var matched = jQuery.map( this, fn, until ); + + if ( name.slice( -5 ) !== "Until" ) { + selector = until; + } + + if ( selector && typeof selector === "string" ) { + matched = jQuery.filter( selector, matched ); + } + + if ( this.length > 1 ) { + + // Remove duplicates + if ( !guaranteedUnique[ name ] ) { + jQuery.uniqueSort( matched ); + } + + // Reverse order for parents* and prev-derivatives + if ( rparentsprev.test( name ) ) { + matched.reverse(); + } + } + + return this.pushStack( matched ); + }; +} ); +var rnothtmlwhite = ( /[^\x20\t\r\n\f]+/g ); + + + +// Convert String-formatted options into Object-formatted ones +function createOptions( options ) { + var object = {}; + jQuery.each( options.match( rnothtmlwhite ) || [], function( _, flag ) { + object[ flag ] = true; + } ); + return object; +} + +/* + * Create a callback list using the following parameters: + * + * options: an optional list of space-separated options that will change how + * the callback list behaves or a more traditional option object + * + * By default a callback list will act like an event callback list and can be + * "fired" multiple times. + * + * Possible options: + * + * once: will ensure the callback list can only be fired once (like a Deferred) + * + * memory: will keep track of previous values and will call any callback added + * after the list has been fired right away with the latest "memorized" + * values (like a Deferred) + * + * unique: will ensure a callback can only be added once (no duplicate in the list) + * + * stopOnFalse: interrupt callings when a callback returns false + * + */ +jQuery.Callbacks = function( options ) { + + // Convert options from String-formatted to Object-formatted if needed + // (we check in cache first) + options = typeof options === "string" ? + createOptions( options ) : + jQuery.extend( {}, options ); + + var // Flag to know if list is currently firing + firing, + + // Last fire value for non-forgettable lists + memory, + + // Flag to know if list was already fired + fired, + + // Flag to prevent firing + locked, + + // Actual callback list + list = [], + + // Queue of execution data for repeatable lists + queue = [], + + // Index of currently firing callback (modified by add/remove as needed) + firingIndex = -1, + + // Fire callbacks + fire = function() { + + // Enforce single-firing + locked = locked || options.once; + + // Execute callbacks for all pending executions, + // respecting firingIndex overrides and runtime changes + fired = firing = true; + for ( ; queue.length; firingIndex = -1 ) { + memory = queue.shift(); + while ( ++firingIndex < list.length ) { + + // Run callback and check for early termination + if ( list[ firingIndex ].apply( memory[ 0 ], memory[ 1 ] ) === false && + options.stopOnFalse ) { + + // Jump to end and forget the data so .add doesn't re-fire + firingIndex = list.length; + memory = false; + } + } + } + + // Forget the data if we're done with it + if ( !options.memory ) { + memory = false; + } + + firing = false; + + // Clean up if we're done firing for good + if ( locked ) { + + // Keep an empty list if we have data for future add calls + if ( memory ) { + list = []; + + // Otherwise, this object is spent + } else { + list = ""; + } + } + }, + + // Actual Callbacks object + self = { + + // Add a callback or a collection of callbacks to the list + add: function() { + if ( list ) { + + // If we have memory from a past run, we should fire after adding + if ( memory && !firing ) { + firingIndex = list.length - 1; + queue.push( memory ); + } + + ( function add( args ) { + jQuery.each( args, function( _, arg ) { + if ( isFunction( arg ) ) { + if ( !options.unique || !self.has( arg ) ) { + list.push( arg ); + } + } else if ( arg && arg.length && toType( arg ) !== "string" ) { + + // Inspect recursively + add( arg ); + } + } ); + } )( arguments ); + + if ( memory && !firing ) { + fire(); + } + } + return this; + }, + + // Remove a callback from the list + remove: function() { + jQuery.each( arguments, function( _, arg ) { + var index; + while ( ( index = jQuery.inArray( arg, list, index ) ) > -1 ) { + list.splice( index, 1 ); + + // Handle firing indexes + if ( index <= firingIndex ) { + firingIndex--; + } + } + } ); + return this; + }, + + // Check if a given callback is in the list. + // If no argument is given, return whether or not list has callbacks attached. + has: function( fn ) { + return fn ? + jQuery.inArray( fn, list ) > -1 : + list.length > 0; + }, + + // Remove all callbacks from the list + empty: function() { + if ( list ) { + list = []; + } + return this; + }, + + // Disable .fire and .add + // Abort any current/pending executions + // Clear all callbacks and values + disable: function() { + locked = queue = []; + list = memory = ""; + return this; + }, + disabled: function() { + return !list; + }, + + // Disable .fire + // Also disable .add unless we have memory (since it would have no effect) + // Abort any pending executions + lock: function() { + locked = queue = []; + if ( !memory && !firing ) { + list = memory = ""; + } + return this; + }, + locked: function() { + return !!locked; + }, + + // Call all callbacks with the given context and arguments + fireWith: function( context, args ) { + if ( !locked ) { + args = args || []; + args = [ context, args.slice ? args.slice() : args ]; + queue.push( args ); + if ( !firing ) { + fire(); + } + } + return this; + }, + + // Call all the callbacks with the given arguments + fire: function() { + self.fireWith( this, arguments ); + return this; + }, + + // To know if the callbacks have already been called at least once + fired: function() { + return !!fired; + } + }; + + return self; +}; + + +function Identity( v ) { + return v; +} +function Thrower( ex ) { + throw ex; +} + +function adoptValue( value, resolve, reject, noValue ) { + var method; + + try { + + // Check for promise aspect first to privilege synchronous behavior + if ( value && isFunction( ( method = value.promise ) ) ) { + method.call( value ).done( resolve ).fail( reject ); + + // Other thenables + } else if ( value && isFunction( ( method = value.then ) ) ) { + method.call( value, resolve, reject ); + + // Other non-thenables + } else { + + // Control `resolve` arguments by letting Array#slice cast boolean `noValue` to integer: + // * false: [ value ].slice( 0 ) => resolve( value ) + // * true: [ value ].slice( 1 ) => resolve() + resolve.apply( undefined, [ value ].slice( noValue ) ); + } + + // For Promises/A+, convert exceptions into rejections + // Since jQuery.when doesn't unwrap thenables, we can skip the extra checks appearing in + // Deferred#then to conditionally suppress rejection. + } catch ( value ) { + + // Support: Android 4.0 only + // Strict mode functions invoked without .call/.apply get global-object context + reject.apply( undefined, [ value ] ); + } +} + +jQuery.extend( { + + Deferred: function( func ) { + var tuples = [ + + // action, add listener, callbacks, + // ... .then handlers, argument index, [final state] + [ "notify", "progress", jQuery.Callbacks( "memory" ), + jQuery.Callbacks( "memory" ), 2 ], + [ "resolve", "done", jQuery.Callbacks( "once memory" ), + jQuery.Callbacks( "once memory" ), 0, "resolved" ], + [ "reject", "fail", jQuery.Callbacks( "once memory" ), + jQuery.Callbacks( "once memory" ), 1, "rejected" ] + ], + state = "pending", + promise = { + state: function() { + return state; + }, + always: function() { + deferred.done( arguments ).fail( arguments ); + return this; + }, + "catch": function( fn ) { + return promise.then( null, fn ); + }, + + // Keep pipe for back-compat + pipe: function( /* fnDone, fnFail, fnProgress */ ) { + var fns = arguments; + + return jQuery.Deferred( function( newDefer ) { + jQuery.each( tuples, function( i, tuple ) { + + // Map tuples (progress, done, fail) to arguments (done, fail, progress) + var fn = isFunction( fns[ tuple[ 4 ] ] ) && fns[ tuple[ 4 ] ]; + + // deferred.progress(function() { bind to newDefer or newDefer.notify }) + // deferred.done(function() { bind to newDefer or newDefer.resolve }) + // deferred.fail(function() { bind to newDefer or newDefer.reject }) + deferred[ tuple[ 1 ] ]( function() { + var returned = fn && fn.apply( this, arguments ); + if ( returned && isFunction( returned.promise ) ) { + returned.promise() + .progress( newDefer.notify ) + .done( newDefer.resolve ) + .fail( newDefer.reject ); + } else { + newDefer[ tuple[ 0 ] + "With" ]( + this, + fn ? [ returned ] : arguments + ); + } + } ); + } ); + fns = null; + } ).promise(); + }, + then: function( onFulfilled, onRejected, onProgress ) { + var maxDepth = 0; + function resolve( depth, deferred, handler, special ) { + return function() { + var that = this, + args = arguments, + mightThrow = function() { + var returned, then; + + // Support: Promises/A+ section 2.3.3.3.3 + // https://promisesaplus.com/#point-59 + // Ignore double-resolution attempts + if ( depth < maxDepth ) { + return; + } + + returned = handler.apply( that, args ); + + // Support: Promises/A+ section 2.3.1 + // https://promisesaplus.com/#point-48 + if ( returned === deferred.promise() ) { + throw new TypeError( "Thenable self-resolution" ); + } + + // Support: Promises/A+ sections 2.3.3.1, 3.5 + // https://promisesaplus.com/#point-54 + // https://promisesaplus.com/#point-75 + // Retrieve `then` only once + then = returned && + + // Support: Promises/A+ section 2.3.4 + // https://promisesaplus.com/#point-64 + // Only check objects and functions for thenability + ( typeof returned === "object" || + typeof returned === "function" ) && + returned.then; + + // Handle a returned thenable + if ( isFunction( then ) ) { + + // Special processors (notify) just wait for resolution + if ( special ) { + then.call( + returned, + resolve( maxDepth, deferred, Identity, special ), + resolve( maxDepth, deferred, Thrower, special ) + ); + + // Normal processors (resolve) also hook into progress + } else { + + // ...and disregard older resolution values + maxDepth++; + + then.call( + returned, + resolve( maxDepth, deferred, Identity, special ), + resolve( maxDepth, deferred, Thrower, special ), + resolve( maxDepth, deferred, Identity, + deferred.notifyWith ) + ); + } + + // Handle all other returned values + } else { + + // Only substitute handlers pass on context + // and multiple values (non-spec behavior) + if ( handler !== Identity ) { + that = undefined; + args = [ returned ]; + } + + // Process the value(s) + // Default process is resolve + ( special || deferred.resolveWith )( that, args ); + } + }, + + // Only normal processors (resolve) catch and reject exceptions + process = special ? + mightThrow : + function() { + try { + mightThrow(); + } catch ( e ) { + + if ( jQuery.Deferred.exceptionHook ) { + jQuery.Deferred.exceptionHook( e, + process.stackTrace ); + } + + // Support: Promises/A+ section 2.3.3.3.4.1 + // https://promisesaplus.com/#point-61 + // Ignore post-resolution exceptions + if ( depth + 1 >= maxDepth ) { + + // Only substitute handlers pass on context + // and multiple values (non-spec behavior) + if ( handler !== Thrower ) { + that = undefined; + args = [ e ]; + } + + deferred.rejectWith( that, args ); + } + } + }; + + // Support: Promises/A+ section 2.3.3.3.1 + // https://promisesaplus.com/#point-57 + // Re-resolve promises immediately to dodge false rejection from + // subsequent errors + if ( depth ) { + process(); + } else { + + // Call an optional hook to record the stack, in case of exception + // since it's otherwise lost when execution goes async + if ( jQuery.Deferred.getStackHook ) { + process.stackTrace = jQuery.Deferred.getStackHook(); + } + window.setTimeout( process ); + } + }; + } + + return jQuery.Deferred( function( newDefer ) { + + // progress_handlers.add( ... ) + tuples[ 0 ][ 3 ].add( + resolve( + 0, + newDefer, + isFunction( onProgress ) ? + onProgress : + Identity, + newDefer.notifyWith + ) + ); + + // fulfilled_handlers.add( ... ) + tuples[ 1 ][ 3 ].add( + resolve( + 0, + newDefer, + isFunction( onFulfilled ) ? + onFulfilled : + Identity + ) + ); + + // rejected_handlers.add( ... ) + tuples[ 2 ][ 3 ].add( + resolve( + 0, + newDefer, + isFunction( onRejected ) ? + onRejected : + Thrower + ) + ); + } ).promise(); + }, + + // Get a promise for this deferred + // If obj is provided, the promise aspect is added to the object + promise: function( obj ) { + return obj != null ? jQuery.extend( obj, promise ) : promise; + } + }, + deferred = {}; + + // Add list-specific methods + jQuery.each( tuples, function( i, tuple ) { + var list = tuple[ 2 ], + stateString = tuple[ 5 ]; + + // promise.progress = list.add + // promise.done = list.add + // promise.fail = list.add + promise[ tuple[ 1 ] ] = list.add; + + // Handle state + if ( stateString ) { + list.add( + function() { + + // state = "resolved" (i.e., fulfilled) + // state = "rejected" + state = stateString; + }, + + // rejected_callbacks.disable + // fulfilled_callbacks.disable + tuples[ 3 - i ][ 2 ].disable, + + // rejected_handlers.disable + // fulfilled_handlers.disable + tuples[ 3 - i ][ 3 ].disable, + + // progress_callbacks.lock + tuples[ 0 ][ 2 ].lock, + + // progress_handlers.lock + tuples[ 0 ][ 3 ].lock + ); + } + + // progress_handlers.fire + // fulfilled_handlers.fire + // rejected_handlers.fire + list.add( tuple[ 3 ].fire ); + + // deferred.notify = function() { deferred.notifyWith(...) } + // deferred.resolve = function() { deferred.resolveWith(...) } + // deferred.reject = function() { deferred.rejectWith(...) } + deferred[ tuple[ 0 ] ] = function() { + deferred[ tuple[ 0 ] + "With" ]( this === deferred ? undefined : this, arguments ); + return this; + }; + + // deferred.notifyWith = list.fireWith + // deferred.resolveWith = list.fireWith + // deferred.rejectWith = list.fireWith + deferred[ tuple[ 0 ] + "With" ] = list.fireWith; + } ); + + // Make the deferred a promise + promise.promise( deferred ); + + // Call given func if any + if ( func ) { + func.call( deferred, deferred ); + } + + // All done! + return deferred; + }, + + // Deferred helper + when: function( singleValue ) { + var + + // count of uncompleted subordinates + remaining = arguments.length, + + // count of unprocessed arguments + i = remaining, + + // subordinate fulfillment data + resolveContexts = Array( i ), + resolveValues = slice.call( arguments ), + + // the master Deferred + master = jQuery.Deferred(), + + // subordinate callback factory + updateFunc = function( i ) { + return function( value ) { + resolveContexts[ i ] = this; + resolveValues[ i ] = arguments.length > 1 ? slice.call( arguments ) : value; + if ( !( --remaining ) ) { + master.resolveWith( resolveContexts, resolveValues ); + } + }; + }; + + // Single- and empty arguments are adopted like Promise.resolve + if ( remaining <= 1 ) { + adoptValue( singleValue, master.done( updateFunc( i ) ).resolve, master.reject, + !remaining ); + + // Use .then() to unwrap secondary thenables (cf. gh-3000) + if ( master.state() === "pending" || + isFunction( resolveValues[ i ] && resolveValues[ i ].then ) ) { + + return master.then(); + } + } + + // Multiple arguments are aggregated like Promise.all array elements + while ( i-- ) { + adoptValue( resolveValues[ i ], updateFunc( i ), master.reject ); + } + + return master.promise(); + } +} ); + + +// These usually indicate a programmer mistake during development, +// warn about them ASAP rather than swallowing them by default. +var rerrorNames = /^(Eval|Internal|Range|Reference|Syntax|Type|URI)Error$/; + +jQuery.Deferred.exceptionHook = function( error, stack ) { + + // Support: IE 8 - 9 only + // Console exists when dev tools are open, which can happen at any time + if ( window.console && window.console.warn && error && rerrorNames.test( error.name ) ) { + window.console.warn( "jQuery.Deferred exception: " + error.message, error.stack, stack ); + } +}; + + + + +jQuery.readyException = function( error ) { + window.setTimeout( function() { + throw error; + } ); +}; + + + + +// The deferred used on DOM ready +var readyList = jQuery.Deferred(); + +jQuery.fn.ready = function( fn ) { + + readyList + .then( fn ) + + // Wrap jQuery.readyException in a function so that the lookup + // happens at the time of error handling instead of callback + // registration. + .catch( function( error ) { + jQuery.readyException( error ); + } ); + + return this; +}; + +jQuery.extend( { + + // Is the DOM ready to be used? Set to true once it occurs. + isReady: false, + + // A counter to track how many items to wait for before + // the ready event fires. See #6781 + readyWait: 1, + + // Handle when the DOM is ready + ready: function( wait ) { + + // Abort if there are pending holds or we're already ready + if ( wait === true ? --jQuery.readyWait : jQuery.isReady ) { + return; + } + + // Remember that the DOM is ready + jQuery.isReady = true; + + // If a normal DOM Ready event fired, decrement, and wait if need be + if ( wait !== true && --jQuery.readyWait > 0 ) { + return; + } + + // If there are functions bound, to execute + readyList.resolveWith( document, [ jQuery ] ); + } +} ); + +jQuery.ready.then = readyList.then; + +// The ready event handler and self cleanup method +function completed() { + document.removeEventListener( "DOMContentLoaded", completed ); + window.removeEventListener( "load", completed ); + jQuery.ready(); +} + +// Catch cases where $(document).ready() is called +// after the browser event has already occurred. +// Support: IE <=9 - 10 only +// Older IE sometimes signals "interactive" too soon +if ( document.readyState === "complete" || + ( document.readyState !== "loading" && !document.documentElement.doScroll ) ) { + + // Handle it asynchronously to allow scripts the opportunity to delay ready + window.setTimeout( jQuery.ready ); + +} else { + + // Use the handy event callback + document.addEventListener( "DOMContentLoaded", completed ); + + // A fallback to window.onload, that will always work + window.addEventListener( "load", completed ); +} + + + + +// Multifunctional method to get and set values of a collection +// The value/s can optionally be executed if it's a function +var access = function( elems, fn, key, value, chainable, emptyGet, raw ) { + var i = 0, + len = elems.length, + bulk = key == null; + + // Sets many values + if ( toType( key ) === "object" ) { + chainable = true; + for ( i in key ) { + access( elems, fn, i, key[ i ], true, emptyGet, raw ); + } + + // Sets one value + } else if ( value !== undefined ) { + chainable = true; + + if ( !isFunction( value ) ) { + raw = true; + } + + if ( bulk ) { + + // Bulk operations run against the entire set + if ( raw ) { + fn.call( elems, value ); + fn = null; + + // ...except when executing function values + } else { + bulk = fn; + fn = function( elem, key, value ) { + return bulk.call( jQuery( elem ), value ); + }; + } + } + + if ( fn ) { + for ( ; i < len; i++ ) { + fn( + elems[ i ], key, raw ? + value : + value.call( elems[ i ], i, fn( elems[ i ], key ) ) + ); + } + } + } + + if ( chainable ) { + return elems; + } + + // Gets + if ( bulk ) { + return fn.call( elems ); + } + + return len ? fn( elems[ 0 ], key ) : emptyGet; +}; + + +// Matches dashed string for camelizing +var rmsPrefix = /^-ms-/, + rdashAlpha = /-([a-z])/g; + +// Used by camelCase as callback to replace() +function fcamelCase( all, letter ) { + return letter.toUpperCase(); +} + +// Convert dashed to camelCase; used by the css and data modules +// Support: IE <=9 - 11, Edge 12 - 15 +// Microsoft forgot to hump their vendor prefix (#9572) +function camelCase( string ) { + return string.replace( rmsPrefix, "ms-" ).replace( rdashAlpha, fcamelCase ); +} +var acceptData = function( owner ) { + + // Accepts only: + // - Node + // - Node.ELEMENT_NODE + // - Node.DOCUMENT_NODE + // - Object + // - Any + return owner.nodeType === 1 || owner.nodeType === 9 || !( +owner.nodeType ); +}; + + + + +function Data() { + this.expando = jQuery.expando + Data.uid++; +} + +Data.uid = 1; + +Data.prototype = { + + cache: function( owner ) { + + // Check if the owner object already has a cache + var value = owner[ this.expando ]; + + // If not, create one + if ( !value ) { + value = {}; + + // We can accept data for non-element nodes in modern browsers, + // but we should not, see #8335. + // Always return an empty object. + if ( acceptData( owner ) ) { + + // If it is a node unlikely to be stringify-ed or looped over + // use plain assignment + if ( owner.nodeType ) { + owner[ this.expando ] = value; + + // Otherwise secure it in a non-enumerable property + // configurable must be true to allow the property to be + // deleted when data is removed + } else { + Object.defineProperty( owner, this.expando, { + value: value, + configurable: true + } ); + } + } + } + + return value; + }, + set: function( owner, data, value ) { + var prop, + cache = this.cache( owner ); + + // Handle: [ owner, key, value ] args + // Always use camelCase key (gh-2257) + if ( typeof data === "string" ) { + cache[ camelCase( data ) ] = value; + + // Handle: [ owner, { properties } ] args + } else { + + // Copy the properties one-by-one to the cache object + for ( prop in data ) { + cache[ camelCase( prop ) ] = data[ prop ]; + } + } + return cache; + }, + get: function( owner, key ) { + return key === undefined ? + this.cache( owner ) : + + // Always use camelCase key (gh-2257) + owner[ this.expando ] && owner[ this.expando ][ camelCase( key ) ]; + }, + access: function( owner, key, value ) { + + // In cases where either: + // + // 1. No key was specified + // 2. A string key was specified, but no value provided + // + // Take the "read" path and allow the get method to determine + // which value to return, respectively either: + // + // 1. The entire cache object + // 2. The data stored at the key + // + if ( key === undefined || + ( ( key && typeof key === "string" ) && value === undefined ) ) { + + return this.get( owner, key ); + } + + // When the key is not a string, or both a key and value + // are specified, set or extend (existing objects) with either: + // + // 1. An object of properties + // 2. A key and value + // + this.set( owner, key, value ); + + // Since the "set" path can have two possible entry points + // return the expected data based on which path was taken[*] + return value !== undefined ? value : key; + }, + remove: function( owner, key ) { + var i, + cache = owner[ this.expando ]; + + if ( cache === undefined ) { + return; + } + + if ( key !== undefined ) { + + // Support array or space separated string of keys + if ( Array.isArray( key ) ) { + + // If key is an array of keys... + // We always set camelCase keys, so remove that. + key = key.map( camelCase ); + } else { + key = camelCase( key ); + + // If a key with the spaces exists, use it. + // Otherwise, create an array by matching non-whitespace + key = key in cache ? + [ key ] : + ( key.match( rnothtmlwhite ) || [] ); + } + + i = key.length; + + while ( i-- ) { + delete cache[ key[ i ] ]; + } + } + + // Remove the expando if there's no more data + if ( key === undefined || jQuery.isEmptyObject( cache ) ) { + + // Support: Chrome <=35 - 45 + // Webkit & Blink performance suffers when deleting properties + // from DOM nodes, so set to undefined instead + // https://bugs.chromium.org/p/chromium/issues/detail?id=378607 (bug restricted) + if ( owner.nodeType ) { + owner[ this.expando ] = undefined; + } else { + delete owner[ this.expando ]; + } + } + }, + hasData: function( owner ) { + var cache = owner[ this.expando ]; + return cache !== undefined && !jQuery.isEmptyObject( cache ); + } +}; +var dataPriv = new Data(); + +var dataUser = new Data(); + + + +// Implementation Summary +// +// 1. Enforce API surface and semantic compatibility with 1.9.x branch +// 2. Improve the module's maintainability by reducing the storage +// paths to a single mechanism. +// 3. Use the same single mechanism to support "private" and "user" data. +// 4. _Never_ expose "private" data to user code (TODO: Drop _data, _removeData) +// 5. Avoid exposing implementation details on user objects (eg. expando properties) +// 6. Provide a clear path for implementation upgrade to WeakMap in 2014 + +var rbrace = /^(?:\{[\w\W]*\}|\[[\w\W]*\])$/, + rmultiDash = /[A-Z]/g; + +function getData( data ) { + if ( data === "true" ) { + return true; + } + + if ( data === "false" ) { + return false; + } + + if ( data === "null" ) { + return null; + } + + // Only convert to a number if it doesn't change the string + if ( data === +data + "" ) { + return +data; + } + + if ( rbrace.test( data ) ) { + return JSON.parse( data ); + } + + return data; +} + +function dataAttr( elem, key, data ) { + var name; + + // If nothing was found internally, try to fetch any + // data from the HTML5 data-* attribute + if ( data === undefined && elem.nodeType === 1 ) { + name = "data-" + key.replace( rmultiDash, "-$&" ).toLowerCase(); + data = elem.getAttribute( name ); + + if ( typeof data === "string" ) { + try { + data = getData( data ); + } catch ( e ) {} + + // Make sure we set the data so it isn't changed later + dataUser.set( elem, key, data ); + } else { + data = undefined; + } + } + return data; +} + +jQuery.extend( { + hasData: function( elem ) { + return dataUser.hasData( elem ) || dataPriv.hasData( elem ); + }, + + data: function( elem, name, data ) { + return dataUser.access( elem, name, data ); + }, + + removeData: function( elem, name ) { + dataUser.remove( elem, name ); + }, + + // TODO: Now that all calls to _data and _removeData have been replaced + // with direct calls to dataPriv methods, these can be deprecated. + _data: function( elem, name, data ) { + return dataPriv.access( elem, name, data ); + }, + + _removeData: function( elem, name ) { + dataPriv.remove( elem, name ); + } +} ); + +jQuery.fn.extend( { + data: function( key, value ) { + var i, name, data, + elem = this[ 0 ], + attrs = elem && elem.attributes; + + // Gets all values + if ( key === undefined ) { + if ( this.length ) { + data = dataUser.get( elem ); + + if ( elem.nodeType === 1 && !dataPriv.get( elem, "hasDataAttrs" ) ) { + i = attrs.length; + while ( i-- ) { + + // Support: IE 11 only + // The attrs elements can be null (#14894) + if ( attrs[ i ] ) { + name = attrs[ i ].name; + if ( name.indexOf( "data-" ) === 0 ) { + name = camelCase( name.slice( 5 ) ); + dataAttr( elem, name, data[ name ] ); + } + } + } + dataPriv.set( elem, "hasDataAttrs", true ); + } + } + + return data; + } + + // Sets multiple values + if ( typeof key === "object" ) { + return this.each( function() { + dataUser.set( this, key ); + } ); + } + + return access( this, function( value ) { + var data; + + // The calling jQuery object (element matches) is not empty + // (and therefore has an element appears at this[ 0 ]) and the + // `value` parameter was not undefined. An empty jQuery object + // will result in `undefined` for elem = this[ 0 ] which will + // throw an exception if an attempt to read a data cache is made. + if ( elem && value === undefined ) { + + // Attempt to get data from the cache + // The key will always be camelCased in Data + data = dataUser.get( elem, key ); + if ( data !== undefined ) { + return data; + } + + // Attempt to "discover" the data in + // HTML5 custom data-* attrs + data = dataAttr( elem, key ); + if ( data !== undefined ) { + return data; + } + + // We tried really hard, but the data doesn't exist. + return; + } + + // Set the data... + this.each( function() { + + // We always store the camelCased key + dataUser.set( this, key, value ); + } ); + }, null, value, arguments.length > 1, null, true ); + }, + + removeData: function( key ) { + return this.each( function() { + dataUser.remove( this, key ); + } ); + } +} ); + + +jQuery.extend( { + queue: function( elem, type, data ) { + var queue; + + if ( elem ) { + type = ( type || "fx" ) + "queue"; + queue = dataPriv.get( elem, type ); + + // Speed up dequeue by getting out quickly if this is just a lookup + if ( data ) { + if ( !queue || Array.isArray( data ) ) { + queue = dataPriv.access( elem, type, jQuery.makeArray( data ) ); + } else { + queue.push( data ); + } + } + return queue || []; + } + }, + + dequeue: function( elem, type ) { + type = type || "fx"; + + var queue = jQuery.queue( elem, type ), + startLength = queue.length, + fn = queue.shift(), + hooks = jQuery._queueHooks( elem, type ), + next = function() { + jQuery.dequeue( elem, type ); + }; + + // If the fx queue is dequeued, always remove the progress sentinel + if ( fn === "inprogress" ) { + fn = queue.shift(); + startLength--; + } + + if ( fn ) { + + // Add a progress sentinel to prevent the fx queue from being + // automatically dequeued + if ( type === "fx" ) { + queue.unshift( "inprogress" ); + } + + // Clear up the last queue stop function + delete hooks.stop; + fn.call( elem, next, hooks ); + } + + if ( !startLength && hooks ) { + hooks.empty.fire(); + } + }, + + // Not public - generate a queueHooks object, or return the current one + _queueHooks: function( elem, type ) { + var key = type + "queueHooks"; + return dataPriv.get( elem, key ) || dataPriv.access( elem, key, { + empty: jQuery.Callbacks( "once memory" ).add( function() { + dataPriv.remove( elem, [ type + "queue", key ] ); + } ) + } ); + } +} ); + +jQuery.fn.extend( { + queue: function( type, data ) { + var setter = 2; + + if ( typeof type !== "string" ) { + data = type; + type = "fx"; + setter--; + } + + if ( arguments.length < setter ) { + return jQuery.queue( this[ 0 ], type ); + } + + return data === undefined ? + this : + this.each( function() { + var queue = jQuery.queue( this, type, data ); + + // Ensure a hooks for this queue + jQuery._queueHooks( this, type ); + + if ( type === "fx" && queue[ 0 ] !== "inprogress" ) { + jQuery.dequeue( this, type ); + } + } ); + }, + dequeue: function( type ) { + return this.each( function() { + jQuery.dequeue( this, type ); + } ); + }, + clearQueue: function( type ) { + return this.queue( type || "fx", [] ); + }, + + // Get a promise resolved when queues of a certain type + // are emptied (fx is the type by default) + promise: function( type, obj ) { + var tmp, + count = 1, + defer = jQuery.Deferred(), + elements = this, + i = this.length, + resolve = function() { + if ( !( --count ) ) { + defer.resolveWith( elements, [ elements ] ); + } + }; + + if ( typeof type !== "string" ) { + obj = type; + type = undefined; + } + type = type || "fx"; + + while ( i-- ) { + tmp = dataPriv.get( elements[ i ], type + "queueHooks" ); + if ( tmp && tmp.empty ) { + count++; + tmp.empty.add( resolve ); + } + } + resolve(); + return defer.promise( obj ); + } +} ); +var pnum = ( /[+-]?(?:\d*\.|)\d+(?:[eE][+-]?\d+|)/ ).source; + +var rcssNum = new RegExp( "^(?:([+-])=|)(" + pnum + ")([a-z%]*)$", "i" ); + + +var cssExpand = [ "Top", "Right", "Bottom", "Left" ]; + +var documentElement = document.documentElement; + + + + var isAttached = function( elem ) { + return jQuery.contains( elem.ownerDocument, elem ); + }, + composed = { composed: true }; + + // Support: IE 9 - 11+, Edge 12 - 18+, iOS 10.0 - 10.2 only + // Check attachment across shadow DOM boundaries when possible (gh-3504) + // Support: iOS 10.0-10.2 only + // Early iOS 10 versions support `attachShadow` but not `getRootNode`, + // leading to errors. We need to check for `getRootNode`. + if ( documentElement.getRootNode ) { + isAttached = function( elem ) { + return jQuery.contains( elem.ownerDocument, elem ) || + elem.getRootNode( composed ) === elem.ownerDocument; + }; + } +var isHiddenWithinTree = function( elem, el ) { + + // isHiddenWithinTree might be called from jQuery#filter function; + // in that case, element will be second argument + elem = el || elem; + + // Inline style trumps all + return elem.style.display === "none" || + elem.style.display === "" && + + // Otherwise, check computed style + // Support: Firefox <=43 - 45 + // Disconnected elements can have computed display: none, so first confirm that elem is + // in the document. + isAttached( elem ) && + + jQuery.css( elem, "display" ) === "none"; + }; + +var swap = function( elem, options, callback, args ) { + var ret, name, + old = {}; + + // Remember the old values, and insert the new ones + for ( name in options ) { + old[ name ] = elem.style[ name ]; + elem.style[ name ] = options[ name ]; + } + + ret = callback.apply( elem, args || [] ); + + // Revert the old values + for ( name in options ) { + elem.style[ name ] = old[ name ]; + } + + return ret; +}; + + + + +function adjustCSS( elem, prop, valueParts, tween ) { + var adjusted, scale, + maxIterations = 20, + currentValue = tween ? + function() { + return tween.cur(); + } : + function() { + return jQuery.css( elem, prop, "" ); + }, + initial = currentValue(), + unit = valueParts && valueParts[ 3 ] || ( jQuery.cssNumber[ prop ] ? "" : "px" ), + + // Starting value computation is required for potential unit mismatches + initialInUnit = elem.nodeType && + ( jQuery.cssNumber[ prop ] || unit !== "px" && +initial ) && + rcssNum.exec( jQuery.css( elem, prop ) ); + + if ( initialInUnit && initialInUnit[ 3 ] !== unit ) { + + // Support: Firefox <=54 + // Halve the iteration target value to prevent interference from CSS upper bounds (gh-2144) + initial = initial / 2; + + // Trust units reported by jQuery.css + unit = unit || initialInUnit[ 3 ]; + + // Iteratively approximate from a nonzero starting point + initialInUnit = +initial || 1; + + while ( maxIterations-- ) { + + // Evaluate and update our best guess (doubling guesses that zero out). + // Finish if the scale equals or crosses 1 (making the old*new product non-positive). + jQuery.style( elem, prop, initialInUnit + unit ); + if ( ( 1 - scale ) * ( 1 - ( scale = currentValue() / initial || 0.5 ) ) <= 0 ) { + maxIterations = 0; + } + initialInUnit = initialInUnit / scale; + + } + + initialInUnit = initialInUnit * 2; + jQuery.style( elem, prop, initialInUnit + unit ); + + // Make sure we update the tween properties later on + valueParts = valueParts || []; + } + + if ( valueParts ) { + initialInUnit = +initialInUnit || +initial || 0; + + // Apply relative offset (+=/-=) if specified + adjusted = valueParts[ 1 ] ? + initialInUnit + ( valueParts[ 1 ] + 1 ) * valueParts[ 2 ] : + +valueParts[ 2 ]; + if ( tween ) { + tween.unit = unit; + tween.start = initialInUnit; + tween.end = adjusted; + } + } + return adjusted; +} + + +var defaultDisplayMap = {}; + +function getDefaultDisplay( elem ) { + var temp, + doc = elem.ownerDocument, + nodeName = elem.nodeName, + display = defaultDisplayMap[ nodeName ]; + + if ( display ) { + return display; + } + + temp = doc.body.appendChild( doc.createElement( nodeName ) ); + display = jQuery.css( temp, "display" ); + + temp.parentNode.removeChild( temp ); + + if ( display === "none" ) { + display = "block"; + } + defaultDisplayMap[ nodeName ] = display; + + return display; +} + +function showHide( elements, show ) { + var display, elem, + values = [], + index = 0, + length = elements.length; + + // Determine new display value for elements that need to change + for ( ; index < length; index++ ) { + elem = elements[ index ]; + if ( !elem.style ) { + continue; + } + + display = elem.style.display; + if ( show ) { + + // Since we force visibility upon cascade-hidden elements, an immediate (and slow) + // check is required in this first loop unless we have a nonempty display value (either + // inline or about-to-be-restored) + if ( display === "none" ) { + values[ index ] = dataPriv.get( elem, "display" ) || null; + if ( !values[ index ] ) { + elem.style.display = ""; + } + } + if ( elem.style.display === "" && isHiddenWithinTree( elem ) ) { + values[ index ] = getDefaultDisplay( elem ); + } + } else { + if ( display !== "none" ) { + values[ index ] = "none"; + + // Remember what we're overwriting + dataPriv.set( elem, "display", display ); + } + } + } + + // Set the display of the elements in a second loop to avoid constant reflow + for ( index = 0; index < length; index++ ) { + if ( values[ index ] != null ) { + elements[ index ].style.display = values[ index ]; + } + } + + return elements; +} + +jQuery.fn.extend( { + show: function() { + return showHide( this, true ); + }, + hide: function() { + return showHide( this ); + }, + toggle: function( state ) { + if ( typeof state === "boolean" ) { + return state ? this.show() : this.hide(); + } + + return this.each( function() { + if ( isHiddenWithinTree( this ) ) { + jQuery( this ).show(); + } else { + jQuery( this ).hide(); + } + } ); + } +} ); +var rcheckableType = ( /^(?:checkbox|radio)$/i ); + +var rtagName = ( /<([a-z][^\/\0>\x20\t\r\n\f]*)/i ); + +var rscriptType = ( /^$|^module$|\/(?:java|ecma)script/i ); + + + +// We have to close these tags to support XHTML (#13200) +var wrapMap = { + + // Support: IE <=9 only + option: [ 1, "" ], + + // XHTML parsers do not magically insert elements in the + // same way that tag soup parsers do. So we cannot shorten + // this by omitting or other required elements. + thead: [ 1, "", "
" ], + col: [ 2, "", "
" ], + tr: [ 2, "", "
" ], + td: [ 3, "", "
" ], + + _default: [ 0, "", "" ] +}; + +// Support: IE <=9 only +wrapMap.optgroup = wrapMap.option; + +wrapMap.tbody = wrapMap.tfoot = wrapMap.colgroup = wrapMap.caption = wrapMap.thead; +wrapMap.th = wrapMap.td; + + +function getAll( context, tag ) { + + // Support: IE <=9 - 11 only + // Use typeof to avoid zero-argument method invocation on host objects (#15151) + var ret; + + if ( typeof context.getElementsByTagName !== "undefined" ) { + ret = context.getElementsByTagName( tag || "*" ); + + } else if ( typeof context.querySelectorAll !== "undefined" ) { + ret = context.querySelectorAll( tag || "*" ); + + } else { + ret = []; + } + + if ( tag === undefined || tag && nodeName( context, tag ) ) { + return jQuery.merge( [ context ], ret ); + } + + return ret; +} + + +// Mark scripts as having already been evaluated +function setGlobalEval( elems, refElements ) { + var i = 0, + l = elems.length; + + for ( ; i < l; i++ ) { + dataPriv.set( + elems[ i ], + "globalEval", + !refElements || dataPriv.get( refElements[ i ], "globalEval" ) + ); + } +} + + +var rhtml = /<|&#?\w+;/; + +function buildFragment( elems, context, scripts, selection, ignored ) { + var elem, tmp, tag, wrap, attached, j, + fragment = context.createDocumentFragment(), + nodes = [], + i = 0, + l = elems.length; + + for ( ; i < l; i++ ) { + elem = elems[ i ]; + + if ( elem || elem === 0 ) { + + // Add nodes directly + if ( toType( elem ) === "object" ) { + + // Support: Android <=4.0 only, PhantomJS 1 only + // push.apply(_, arraylike) throws on ancient WebKit + jQuery.merge( nodes, elem.nodeType ? [ elem ] : elem ); + + // Convert non-html into a text node + } else if ( !rhtml.test( elem ) ) { + nodes.push( context.createTextNode( elem ) ); + + // Convert html into DOM nodes + } else { + tmp = tmp || fragment.appendChild( context.createElement( "div" ) ); + + // Deserialize a standard representation + tag = ( rtagName.exec( elem ) || [ "", "" ] )[ 1 ].toLowerCase(); + wrap = wrapMap[ tag ] || wrapMap._default; + tmp.innerHTML = wrap[ 1 ] + jQuery.htmlPrefilter( elem ) + wrap[ 2 ]; + + // Descend through wrappers to the right content + j = wrap[ 0 ]; + while ( j-- ) { + tmp = tmp.lastChild; + } + + // Support: Android <=4.0 only, PhantomJS 1 only + // push.apply(_, arraylike) throws on ancient WebKit + jQuery.merge( nodes, tmp.childNodes ); + + // Remember the top-level container + tmp = fragment.firstChild; + + // Ensure the created nodes are orphaned (#12392) + tmp.textContent = ""; + } + } + } + + // Remove wrapper from fragment + fragment.textContent = ""; + + i = 0; + while ( ( elem = nodes[ i++ ] ) ) { + + // Skip elements already in the context collection (trac-4087) + if ( selection && jQuery.inArray( elem, selection ) > -1 ) { + if ( ignored ) { + ignored.push( elem ); + } + continue; + } + + attached = isAttached( elem ); + + // Append to fragment + tmp = getAll( fragment.appendChild( elem ), "script" ); + + // Preserve script evaluation history + if ( attached ) { + setGlobalEval( tmp ); + } + + // Capture executables + if ( scripts ) { + j = 0; + while ( ( elem = tmp[ j++ ] ) ) { + if ( rscriptType.test( elem.type || "" ) ) { + scripts.push( elem ); + } + } + } + } + + return fragment; +} + + +( function() { + var fragment = document.createDocumentFragment(), + div = fragment.appendChild( document.createElement( "div" ) ), + input = document.createElement( "input" ); + + // Support: Android 4.0 - 4.3 only + // Check state lost if the name is set (#11217) + // Support: Windows Web Apps (WWA) + // `name` and `type` must use .setAttribute for WWA (#14901) + input.setAttribute( "type", "radio" ); + input.setAttribute( "checked", "checked" ); + input.setAttribute( "name", "t" ); + + div.appendChild( input ); + + // Support: Android <=4.1 only + // Older WebKit doesn't clone checked state correctly in fragments + support.checkClone = div.cloneNode( true ).cloneNode( true ).lastChild.checked; + + // Support: IE <=11 only + // Make sure textarea (and checkbox) defaultValue is properly cloned + div.innerHTML = ""; + support.noCloneChecked = !!div.cloneNode( true ).lastChild.defaultValue; +} )(); + + +var + rkeyEvent = /^key/, + rmouseEvent = /^(?:mouse|pointer|contextmenu|drag|drop)|click/, + rtypenamespace = /^([^.]*)(?:\.(.+)|)/; + +function returnTrue() { + return true; +} + +function returnFalse() { + return false; +} + +// Support: IE <=9 - 11+ +// focus() and blur() are asynchronous, except when they are no-op. +// So expect focus to be synchronous when the element is already active, +// and blur to be synchronous when the element is not already active. +// (focus and blur are always synchronous in other supported browsers, +// this just defines when we can count on it). +function expectSync( elem, type ) { + return ( elem === safeActiveElement() ) === ( type === "focus" ); +} + +// Support: IE <=9 only +// Accessing document.activeElement can throw unexpectedly +// https://bugs.jquery.com/ticket/13393 +function safeActiveElement() { + try { + return document.activeElement; + } catch ( err ) { } +} + +function on( elem, types, selector, data, fn, one ) { + var origFn, type; + + // Types can be a map of types/handlers + if ( typeof types === "object" ) { + + // ( types-Object, selector, data ) + if ( typeof selector !== "string" ) { + + // ( types-Object, data ) + data = data || selector; + selector = undefined; + } + for ( type in types ) { + on( elem, type, selector, data, types[ type ], one ); + } + return elem; + } + + if ( data == null && fn == null ) { + + // ( types, fn ) + fn = selector; + data = selector = undefined; + } else if ( fn == null ) { + if ( typeof selector === "string" ) { + + // ( types, selector, fn ) + fn = data; + data = undefined; + } else { + + // ( types, data, fn ) + fn = data; + data = selector; + selector = undefined; + } + } + if ( fn === false ) { + fn = returnFalse; + } else if ( !fn ) { + return elem; + } + + if ( one === 1 ) { + origFn = fn; + fn = function( event ) { + + // Can use an empty set, since event contains the info + jQuery().off( event ); + return origFn.apply( this, arguments ); + }; + + // Use same guid so caller can remove using origFn + fn.guid = origFn.guid || ( origFn.guid = jQuery.guid++ ); + } + return elem.each( function() { + jQuery.event.add( this, types, fn, data, selector ); + } ); +} + +/* + * Helper functions for managing events -- not part of the public interface. + * Props to Dean Edwards' addEvent library for many of the ideas. + */ +jQuery.event = { + + global: {}, + + add: function( elem, types, handler, data, selector ) { + + var handleObjIn, eventHandle, tmp, + events, t, handleObj, + special, handlers, type, namespaces, origType, + elemData = dataPriv.get( elem ); + + // Don't attach events to noData or text/comment nodes (but allow plain objects) + if ( !elemData ) { + return; + } + + // Caller can pass in an object of custom data in lieu of the handler + if ( handler.handler ) { + handleObjIn = handler; + handler = handleObjIn.handler; + selector = handleObjIn.selector; + } + + // Ensure that invalid selectors throw exceptions at attach time + // Evaluate against documentElement in case elem is a non-element node (e.g., document) + if ( selector ) { + jQuery.find.matchesSelector( documentElement, selector ); + } + + // Make sure that the handler has a unique ID, used to find/remove it later + if ( !handler.guid ) { + handler.guid = jQuery.guid++; + } + + // Init the element's event structure and main handler, if this is the first + if ( !( events = elemData.events ) ) { + events = elemData.events = {}; + } + if ( !( eventHandle = elemData.handle ) ) { + eventHandle = elemData.handle = function( e ) { + + // Discard the second event of a jQuery.event.trigger() and + // when an event is called after a page has unloaded + return typeof jQuery !== "undefined" && jQuery.event.triggered !== e.type ? + jQuery.event.dispatch.apply( elem, arguments ) : undefined; + }; + } + + // Handle multiple events separated by a space + types = ( types || "" ).match( rnothtmlwhite ) || [ "" ]; + t = types.length; + while ( t-- ) { + tmp = rtypenamespace.exec( types[ t ] ) || []; + type = origType = tmp[ 1 ]; + namespaces = ( tmp[ 2 ] || "" ).split( "." ).sort(); + + // There *must* be a type, no attaching namespace-only handlers + if ( !type ) { + continue; + } + + // If event changes its type, use the special event handlers for the changed type + special = jQuery.event.special[ type ] || {}; + + // If selector defined, determine special event api type, otherwise given type + type = ( selector ? special.delegateType : special.bindType ) || type; + + // Update special based on newly reset type + special = jQuery.event.special[ type ] || {}; + + // handleObj is passed to all event handlers + handleObj = jQuery.extend( { + type: type, + origType: origType, + data: data, + handler: handler, + guid: handler.guid, + selector: selector, + needsContext: selector && jQuery.expr.match.needsContext.test( selector ), + namespace: namespaces.join( "." ) + }, handleObjIn ); + + // Init the event handler queue if we're the first + if ( !( handlers = events[ type ] ) ) { + handlers = events[ type ] = []; + handlers.delegateCount = 0; + + // Only use addEventListener if the special events handler returns false + if ( !special.setup || + special.setup.call( elem, data, namespaces, eventHandle ) === false ) { + + if ( elem.addEventListener ) { + elem.addEventListener( type, eventHandle ); + } + } + } + + if ( special.add ) { + special.add.call( elem, handleObj ); + + if ( !handleObj.handler.guid ) { + handleObj.handler.guid = handler.guid; + } + } + + // Add to the element's handler list, delegates in front + if ( selector ) { + handlers.splice( handlers.delegateCount++, 0, handleObj ); + } else { + handlers.push( handleObj ); + } + + // Keep track of which events have ever been used, for event optimization + jQuery.event.global[ type ] = true; + } + + }, + + // Detach an event or set of events from an element + remove: function( elem, types, handler, selector, mappedTypes ) { + + var j, origCount, tmp, + events, t, handleObj, + special, handlers, type, namespaces, origType, + elemData = dataPriv.hasData( elem ) && dataPriv.get( elem ); + + if ( !elemData || !( events = elemData.events ) ) { + return; + } + + // Once for each type.namespace in types; type may be omitted + types = ( types || "" ).match( rnothtmlwhite ) || [ "" ]; + t = types.length; + while ( t-- ) { + tmp = rtypenamespace.exec( types[ t ] ) || []; + type = origType = tmp[ 1 ]; + namespaces = ( tmp[ 2 ] || "" ).split( "." ).sort(); + + // Unbind all events (on this namespace, if provided) for the element + if ( !type ) { + for ( type in events ) { + jQuery.event.remove( elem, type + types[ t ], handler, selector, true ); + } + continue; + } + + special = jQuery.event.special[ type ] || {}; + type = ( selector ? special.delegateType : special.bindType ) || type; + handlers = events[ type ] || []; + tmp = tmp[ 2 ] && + new RegExp( "(^|\\.)" + namespaces.join( "\\.(?:.*\\.|)" ) + "(\\.|$)" ); + + // Remove matching events + origCount = j = handlers.length; + while ( j-- ) { + handleObj = handlers[ j ]; + + if ( ( mappedTypes || origType === handleObj.origType ) && + ( !handler || handler.guid === handleObj.guid ) && + ( !tmp || tmp.test( handleObj.namespace ) ) && + ( !selector || selector === handleObj.selector || + selector === "**" && handleObj.selector ) ) { + handlers.splice( j, 1 ); + + if ( handleObj.selector ) { + handlers.delegateCount--; + } + if ( special.remove ) { + special.remove.call( elem, handleObj ); + } + } + } + + // Remove generic event handler if we removed something and no more handlers exist + // (avoids potential for endless recursion during removal of special event handlers) + if ( origCount && !handlers.length ) { + if ( !special.teardown || + special.teardown.call( elem, namespaces, elemData.handle ) === false ) { + + jQuery.removeEvent( elem, type, elemData.handle ); + } + + delete events[ type ]; + } + } + + // Remove data and the expando if it's no longer used + if ( jQuery.isEmptyObject( events ) ) { + dataPriv.remove( elem, "handle events" ); + } + }, + + dispatch: function( nativeEvent ) { + + // Make a writable jQuery.Event from the native event object + var event = jQuery.event.fix( nativeEvent ); + + var i, j, ret, matched, handleObj, handlerQueue, + args = new Array( arguments.length ), + handlers = ( dataPriv.get( this, "events" ) || {} )[ event.type ] || [], + special = jQuery.event.special[ event.type ] || {}; + + // Use the fix-ed jQuery.Event rather than the (read-only) native event + args[ 0 ] = event; + + for ( i = 1; i < arguments.length; i++ ) { + args[ i ] = arguments[ i ]; + } + + event.delegateTarget = this; + + // Call the preDispatch hook for the mapped type, and let it bail if desired + if ( special.preDispatch && special.preDispatch.call( this, event ) === false ) { + return; + } + + // Determine handlers + handlerQueue = jQuery.event.handlers.call( this, event, handlers ); + + // Run delegates first; they may want to stop propagation beneath us + i = 0; + while ( ( matched = handlerQueue[ i++ ] ) && !event.isPropagationStopped() ) { + event.currentTarget = matched.elem; + + j = 0; + while ( ( handleObj = matched.handlers[ j++ ] ) && + !event.isImmediatePropagationStopped() ) { + + // If the event is namespaced, then each handler is only invoked if it is + // specially universal or its namespaces are a superset of the event's. + if ( !event.rnamespace || handleObj.namespace === false || + event.rnamespace.test( handleObj.namespace ) ) { + + event.handleObj = handleObj; + event.data = handleObj.data; + + ret = ( ( jQuery.event.special[ handleObj.origType ] || {} ).handle || + handleObj.handler ).apply( matched.elem, args ); + + if ( ret !== undefined ) { + if ( ( event.result = ret ) === false ) { + event.preventDefault(); + event.stopPropagation(); + } + } + } + } + } + + // Call the postDispatch hook for the mapped type + if ( special.postDispatch ) { + special.postDispatch.call( this, event ); + } + + return event.result; + }, + + handlers: function( event, handlers ) { + var i, handleObj, sel, matchedHandlers, matchedSelectors, + handlerQueue = [], + delegateCount = handlers.delegateCount, + cur = event.target; + + // Find delegate handlers + if ( delegateCount && + + // Support: IE <=9 + // Black-hole SVG instance trees (trac-13180) + cur.nodeType && + + // Support: Firefox <=42 + // Suppress spec-violating clicks indicating a non-primary pointer button (trac-3861) + // https://www.w3.org/TR/DOM-Level-3-Events/#event-type-click + // Support: IE 11 only + // ...but not arrow key "clicks" of radio inputs, which can have `button` -1 (gh-2343) + !( event.type === "click" && event.button >= 1 ) ) { + + for ( ; cur !== this; cur = cur.parentNode || this ) { + + // Don't check non-elements (#13208) + // Don't process clicks on disabled elements (#6911, #8165, #11382, #11764) + if ( cur.nodeType === 1 && !( event.type === "click" && cur.disabled === true ) ) { + matchedHandlers = []; + matchedSelectors = {}; + for ( i = 0; i < delegateCount; i++ ) { + handleObj = handlers[ i ]; + + // Don't conflict with Object.prototype properties (#13203) + sel = handleObj.selector + " "; + + if ( matchedSelectors[ sel ] === undefined ) { + matchedSelectors[ sel ] = handleObj.needsContext ? + jQuery( sel, this ).index( cur ) > -1 : + jQuery.find( sel, this, null, [ cur ] ).length; + } + if ( matchedSelectors[ sel ] ) { + matchedHandlers.push( handleObj ); + } + } + if ( matchedHandlers.length ) { + handlerQueue.push( { elem: cur, handlers: matchedHandlers } ); + } + } + } + } + + // Add the remaining (directly-bound) handlers + cur = this; + if ( delegateCount < handlers.length ) { + handlerQueue.push( { elem: cur, handlers: handlers.slice( delegateCount ) } ); + } + + return handlerQueue; + }, + + addProp: function( name, hook ) { + Object.defineProperty( jQuery.Event.prototype, name, { + enumerable: true, + configurable: true, + + get: isFunction( hook ) ? + function() { + if ( this.originalEvent ) { + return hook( this.originalEvent ); + } + } : + function() { + if ( this.originalEvent ) { + return this.originalEvent[ name ]; + } + }, + + set: function( value ) { + Object.defineProperty( this, name, { + enumerable: true, + configurable: true, + writable: true, + value: value + } ); + } + } ); + }, + + fix: function( originalEvent ) { + return originalEvent[ jQuery.expando ] ? + originalEvent : + new jQuery.Event( originalEvent ); + }, + + special: { + load: { + + // Prevent triggered image.load events from bubbling to window.load + noBubble: true + }, + click: { + + // Utilize native event to ensure correct state for checkable inputs + setup: function( data ) { + + // For mutual compressibility with _default, replace `this` access with a local var. + // `|| data` is dead code meant only to preserve the variable through minification. + var el = this || data; + + // Claim the first handler + if ( rcheckableType.test( el.type ) && + el.click && nodeName( el, "input" ) ) { + + // dataPriv.set( el, "click", ... ) + leverageNative( el, "click", returnTrue ); + } + + // Return false to allow normal processing in the caller + return false; + }, + trigger: function( data ) { + + // For mutual compressibility with _default, replace `this` access with a local var. + // `|| data` is dead code meant only to preserve the variable through minification. + var el = this || data; + + // Force setup before triggering a click + if ( rcheckableType.test( el.type ) && + el.click && nodeName( el, "input" ) ) { + + leverageNative( el, "click" ); + } + + // Return non-false to allow normal event-path propagation + return true; + }, + + // For cross-browser consistency, suppress native .click() on links + // Also prevent it if we're currently inside a leveraged native-event stack + _default: function( event ) { + var target = event.target; + return rcheckableType.test( target.type ) && + target.click && nodeName( target, "input" ) && + dataPriv.get( target, "click" ) || + nodeName( target, "a" ); + } + }, + + beforeunload: { + postDispatch: function( event ) { + + // Support: Firefox 20+ + // Firefox doesn't alert if the returnValue field is not set. + if ( event.result !== undefined && event.originalEvent ) { + event.originalEvent.returnValue = event.result; + } + } + } + } +}; + +// Ensure the presence of an event listener that handles manually-triggered +// synthetic events by interrupting progress until reinvoked in response to +// *native* events that it fires directly, ensuring that state changes have +// already occurred before other listeners are invoked. +function leverageNative( el, type, expectSync ) { + + // Missing expectSync indicates a trigger call, which must force setup through jQuery.event.add + if ( !expectSync ) { + if ( dataPriv.get( el, type ) === undefined ) { + jQuery.event.add( el, type, returnTrue ); + } + return; + } + + // Register the controller as a special universal handler for all event namespaces + dataPriv.set( el, type, false ); + jQuery.event.add( el, type, { + namespace: false, + handler: function( event ) { + var notAsync, result, + saved = dataPriv.get( this, type ); + + if ( ( event.isTrigger & 1 ) && this[ type ] ) { + + // Interrupt processing of the outer synthetic .trigger()ed event + // Saved data should be false in such cases, but might be a leftover capture object + // from an async native handler (gh-4350) + if ( !saved.length ) { + + // Store arguments for use when handling the inner native event + // There will always be at least one argument (an event object), so this array + // will not be confused with a leftover capture object. + saved = slice.call( arguments ); + dataPriv.set( this, type, saved ); + + // Trigger the native event and capture its result + // Support: IE <=9 - 11+ + // focus() and blur() are asynchronous + notAsync = expectSync( this, type ); + this[ type ](); + result = dataPriv.get( this, type ); + if ( saved !== result || notAsync ) { + dataPriv.set( this, type, false ); + } else { + result = {}; + } + if ( saved !== result ) { + + // Cancel the outer synthetic event + event.stopImmediatePropagation(); + event.preventDefault(); + return result.value; + } + + // If this is an inner synthetic event for an event with a bubbling surrogate + // (focus or blur), assume that the surrogate already propagated from triggering the + // native event and prevent that from happening again here. + // This technically gets the ordering wrong w.r.t. to `.trigger()` (in which the + // bubbling surrogate propagates *after* the non-bubbling base), but that seems + // less bad than duplication. + } else if ( ( jQuery.event.special[ type ] || {} ).delegateType ) { + event.stopPropagation(); + } + + // If this is a native event triggered above, everything is now in order + // Fire an inner synthetic event with the original arguments + } else if ( saved.length ) { + + // ...and capture the result + dataPriv.set( this, type, { + value: jQuery.event.trigger( + + // Support: IE <=9 - 11+ + // Extend with the prototype to reset the above stopImmediatePropagation() + jQuery.extend( saved[ 0 ], jQuery.Event.prototype ), + saved.slice( 1 ), + this + ) + } ); + + // Abort handling of the native event + event.stopImmediatePropagation(); + } + } + } ); +} + +jQuery.removeEvent = function( elem, type, handle ) { + + // This "if" is needed for plain objects + if ( elem.removeEventListener ) { + elem.removeEventListener( type, handle ); + } +}; + +jQuery.Event = function( src, props ) { + + // Allow instantiation without the 'new' keyword + if ( !( this instanceof jQuery.Event ) ) { + return new jQuery.Event( src, props ); + } + + // Event object + if ( src && src.type ) { + this.originalEvent = src; + this.type = src.type; + + // Events bubbling up the document may have been marked as prevented + // by a handler lower down the tree; reflect the correct value. + this.isDefaultPrevented = src.defaultPrevented || + src.defaultPrevented === undefined && + + // Support: Android <=2.3 only + src.returnValue === false ? + returnTrue : + returnFalse; + + // Create target properties + // Support: Safari <=6 - 7 only + // Target should not be a text node (#504, #13143) + this.target = ( src.target && src.target.nodeType === 3 ) ? + src.target.parentNode : + src.target; + + this.currentTarget = src.currentTarget; + this.relatedTarget = src.relatedTarget; + + // Event type + } else { + this.type = src; + } + + // Put explicitly provided properties onto the event object + if ( props ) { + jQuery.extend( this, props ); + } + + // Create a timestamp if incoming event doesn't have one + this.timeStamp = src && src.timeStamp || Date.now(); + + // Mark it as fixed + this[ jQuery.expando ] = true; +}; + +// jQuery.Event is based on DOM3 Events as specified by the ECMAScript Language Binding +// https://www.w3.org/TR/2003/WD-DOM-Level-3-Events-20030331/ecma-script-binding.html +jQuery.Event.prototype = { + constructor: jQuery.Event, + isDefaultPrevented: returnFalse, + isPropagationStopped: returnFalse, + isImmediatePropagationStopped: returnFalse, + isSimulated: false, + + preventDefault: function() { + var e = this.originalEvent; + + this.isDefaultPrevented = returnTrue; + + if ( e && !this.isSimulated ) { + e.preventDefault(); + } + }, + stopPropagation: function() { + var e = this.originalEvent; + + this.isPropagationStopped = returnTrue; + + if ( e && !this.isSimulated ) { + e.stopPropagation(); + } + }, + stopImmediatePropagation: function() { + var e = this.originalEvent; + + this.isImmediatePropagationStopped = returnTrue; + + if ( e && !this.isSimulated ) { + e.stopImmediatePropagation(); + } + + this.stopPropagation(); + } +}; + +// Includes all common event props including KeyEvent and MouseEvent specific props +jQuery.each( { + altKey: true, + bubbles: true, + cancelable: true, + changedTouches: true, + ctrlKey: true, + detail: true, + eventPhase: true, + metaKey: true, + pageX: true, + pageY: true, + shiftKey: true, + view: true, + "char": true, + code: true, + charCode: true, + key: true, + keyCode: true, + button: true, + buttons: true, + clientX: true, + clientY: true, + offsetX: true, + offsetY: true, + pointerId: true, + pointerType: true, + screenX: true, + screenY: true, + targetTouches: true, + toElement: true, + touches: true, + + which: function( event ) { + var button = event.button; + + // Add which for key events + if ( event.which == null && rkeyEvent.test( event.type ) ) { + return event.charCode != null ? event.charCode : event.keyCode; + } + + // Add which for click: 1 === left; 2 === middle; 3 === right + if ( !event.which && button !== undefined && rmouseEvent.test( event.type ) ) { + if ( button & 1 ) { + return 1; + } + + if ( button & 2 ) { + return 3; + } + + if ( button & 4 ) { + return 2; + } + + return 0; + } + + return event.which; + } +}, jQuery.event.addProp ); + +jQuery.each( { focus: "focusin", blur: "focusout" }, function( type, delegateType ) { + jQuery.event.special[ type ] = { + + // Utilize native event if possible so blur/focus sequence is correct + setup: function() { + + // Claim the first handler + // dataPriv.set( this, "focus", ... ) + // dataPriv.set( this, "blur", ... ) + leverageNative( this, type, expectSync ); + + // Return false to allow normal processing in the caller + return false; + }, + trigger: function() { + + // Force setup before trigger + leverageNative( this, type ); + + // Return non-false to allow normal event-path propagation + return true; + }, + + delegateType: delegateType + }; +} ); + +// Create mouseenter/leave events using mouseover/out and event-time checks +// so that event delegation works in jQuery. +// Do the same for pointerenter/pointerleave and pointerover/pointerout +// +// Support: Safari 7 only +// Safari sends mouseenter too often; see: +// https://bugs.chromium.org/p/chromium/issues/detail?id=470258 +// for the description of the bug (it existed in older Chrome versions as well). +jQuery.each( { + mouseenter: "mouseover", + mouseleave: "mouseout", + pointerenter: "pointerover", + pointerleave: "pointerout" +}, function( orig, fix ) { + jQuery.event.special[ orig ] = { + delegateType: fix, + bindType: fix, + + handle: function( event ) { + var ret, + target = this, + related = event.relatedTarget, + handleObj = event.handleObj; + + // For mouseenter/leave call the handler if related is outside the target. + // NB: No relatedTarget if the mouse left/entered the browser window + if ( !related || ( related !== target && !jQuery.contains( target, related ) ) ) { + event.type = handleObj.origType; + ret = handleObj.handler.apply( this, arguments ); + event.type = fix; + } + return ret; + } + }; +} ); + +jQuery.fn.extend( { + + on: function( types, selector, data, fn ) { + return on( this, types, selector, data, fn ); + }, + one: function( types, selector, data, fn ) { + return on( this, types, selector, data, fn, 1 ); + }, + off: function( types, selector, fn ) { + var handleObj, type; + if ( types && types.preventDefault && types.handleObj ) { + + // ( event ) dispatched jQuery.Event + handleObj = types.handleObj; + jQuery( types.delegateTarget ).off( + handleObj.namespace ? + handleObj.origType + "." + handleObj.namespace : + handleObj.origType, + handleObj.selector, + handleObj.handler + ); + return this; + } + if ( typeof types === "object" ) { + + // ( types-object [, selector] ) + for ( type in types ) { + this.off( type, selector, types[ type ] ); + } + return this; + } + if ( selector === false || typeof selector === "function" ) { + + // ( types [, fn] ) + fn = selector; + selector = undefined; + } + if ( fn === false ) { + fn = returnFalse; + } + return this.each( function() { + jQuery.event.remove( this, types, fn, selector ); + } ); + } +} ); + + +var + + /* eslint-disable max-len */ + + // See https://github.com/eslint/eslint/issues/3229 + rxhtmlTag = /<(?!area|br|col|embed|hr|img|input|link|meta|param)(([a-z][^\/\0>\x20\t\r\n\f]*)[^>]*)\/>/gi, + + /* eslint-enable */ + + // Support: IE <=10 - 11, Edge 12 - 13 only + // In IE/Edge using regex groups here causes severe slowdowns. + // See https://connect.microsoft.com/IE/feedback/details/1736512/ + rnoInnerhtml = /\s*$/g; + +// Prefer a tbody over its parent table for containing new rows +function manipulationTarget( elem, content ) { + if ( nodeName( elem, "table" ) && + nodeName( content.nodeType !== 11 ? content : content.firstChild, "tr" ) ) { + + return jQuery( elem ).children( "tbody" )[ 0 ] || elem; + } + + return elem; +} + +// Replace/restore the type attribute of script elements for safe DOM manipulation +function disableScript( elem ) { + elem.type = ( elem.getAttribute( "type" ) !== null ) + "/" + elem.type; + return elem; +} +function restoreScript( elem ) { + if ( ( elem.type || "" ).slice( 0, 5 ) === "true/" ) { + elem.type = elem.type.slice( 5 ); + } else { + elem.removeAttribute( "type" ); + } + + return elem; +} + +function cloneCopyEvent( src, dest ) { + var i, l, type, pdataOld, pdataCur, udataOld, udataCur, events; + + if ( dest.nodeType !== 1 ) { + return; + } + + // 1. Copy private data: events, handlers, etc. + if ( dataPriv.hasData( src ) ) { + pdataOld = dataPriv.access( src ); + pdataCur = dataPriv.set( dest, pdataOld ); + events = pdataOld.events; + + if ( events ) { + delete pdataCur.handle; + pdataCur.events = {}; + + for ( type in events ) { + for ( i = 0, l = events[ type ].length; i < l; i++ ) { + jQuery.event.add( dest, type, events[ type ][ i ] ); + } + } + } + } + + // 2. Copy user data + if ( dataUser.hasData( src ) ) { + udataOld = dataUser.access( src ); + udataCur = jQuery.extend( {}, udataOld ); + + dataUser.set( dest, udataCur ); + } +} + +// Fix IE bugs, see support tests +function fixInput( src, dest ) { + var nodeName = dest.nodeName.toLowerCase(); + + // Fails to persist the checked state of a cloned checkbox or radio button. + if ( nodeName === "input" && rcheckableType.test( src.type ) ) { + dest.checked = src.checked; + + // Fails to return the selected option to the default selected state when cloning options + } else if ( nodeName === "input" || nodeName === "textarea" ) { + dest.defaultValue = src.defaultValue; + } +} + +function domManip( collection, args, callback, ignored ) { + + // Flatten any nested arrays + args = concat.apply( [], args ); + + var fragment, first, scripts, hasScripts, node, doc, + i = 0, + l = collection.length, + iNoClone = l - 1, + value = args[ 0 ], + valueIsFunction = isFunction( value ); + + // We can't cloneNode fragments that contain checked, in WebKit + if ( valueIsFunction || + ( l > 1 && typeof value === "string" && + !support.checkClone && rchecked.test( value ) ) ) { + return collection.each( function( index ) { + var self = collection.eq( index ); + if ( valueIsFunction ) { + args[ 0 ] = value.call( this, index, self.html() ); + } + domManip( self, args, callback, ignored ); + } ); + } + + if ( l ) { + fragment = buildFragment( args, collection[ 0 ].ownerDocument, false, collection, ignored ); + first = fragment.firstChild; + + if ( fragment.childNodes.length === 1 ) { + fragment = first; + } + + // Require either new content or an interest in ignored elements to invoke the callback + if ( first || ignored ) { + scripts = jQuery.map( getAll( fragment, "script" ), disableScript ); + hasScripts = scripts.length; + + // Use the original fragment for the last item + // instead of the first because it can end up + // being emptied incorrectly in certain situations (#8070). + for ( ; i < l; i++ ) { + node = fragment; + + if ( i !== iNoClone ) { + node = jQuery.clone( node, true, true ); + + // Keep references to cloned scripts for later restoration + if ( hasScripts ) { + + // Support: Android <=4.0 only, PhantomJS 1 only + // push.apply(_, arraylike) throws on ancient WebKit + jQuery.merge( scripts, getAll( node, "script" ) ); + } + } + + callback.call( collection[ i ], node, i ); + } + + if ( hasScripts ) { + doc = scripts[ scripts.length - 1 ].ownerDocument; + + // Reenable scripts + jQuery.map( scripts, restoreScript ); + + // Evaluate executable scripts on first document insertion + for ( i = 0; i < hasScripts; i++ ) { + node = scripts[ i ]; + if ( rscriptType.test( node.type || "" ) && + !dataPriv.access( node, "globalEval" ) && + jQuery.contains( doc, node ) ) { + + if ( node.src && ( node.type || "" ).toLowerCase() !== "module" ) { + + // Optional AJAX dependency, but won't run scripts if not present + if ( jQuery._evalUrl && !node.noModule ) { + jQuery._evalUrl( node.src, { + nonce: node.nonce || node.getAttribute( "nonce" ) + } ); + } + } else { + DOMEval( node.textContent.replace( rcleanScript, "" ), node, doc ); + } + } + } + } + } + } + + return collection; +} + +function remove( elem, selector, keepData ) { + var node, + nodes = selector ? jQuery.filter( selector, elem ) : elem, + i = 0; + + for ( ; ( node = nodes[ i ] ) != null; i++ ) { + if ( !keepData && node.nodeType === 1 ) { + jQuery.cleanData( getAll( node ) ); + } + + if ( node.parentNode ) { + if ( keepData && isAttached( node ) ) { + setGlobalEval( getAll( node, "script" ) ); + } + node.parentNode.removeChild( node ); + } + } + + return elem; +} + +jQuery.extend( { + htmlPrefilter: function( html ) { + return html.replace( rxhtmlTag, "<$1>" ); + }, + + clone: function( elem, dataAndEvents, deepDataAndEvents ) { + var i, l, srcElements, destElements, + clone = elem.cloneNode( true ), + inPage = isAttached( elem ); + + // Fix IE cloning issues + if ( !support.noCloneChecked && ( elem.nodeType === 1 || elem.nodeType === 11 ) && + !jQuery.isXMLDoc( elem ) ) { + + // We eschew Sizzle here for performance reasons: https://jsperf.com/getall-vs-sizzle/2 + destElements = getAll( clone ); + srcElements = getAll( elem ); + + for ( i = 0, l = srcElements.length; i < l; i++ ) { + fixInput( srcElements[ i ], destElements[ i ] ); + } + } + + // Copy the events from the original to the clone + if ( dataAndEvents ) { + if ( deepDataAndEvents ) { + srcElements = srcElements || getAll( elem ); + destElements = destElements || getAll( clone ); + + for ( i = 0, l = srcElements.length; i < l; i++ ) { + cloneCopyEvent( srcElements[ i ], destElements[ i ] ); + } + } else { + cloneCopyEvent( elem, clone ); + } + } + + // Preserve script evaluation history + destElements = getAll( clone, "script" ); + if ( destElements.length > 0 ) { + setGlobalEval( destElements, !inPage && getAll( elem, "script" ) ); + } + + // Return the cloned set + return clone; + }, + + cleanData: function( elems ) { + var data, elem, type, + special = jQuery.event.special, + i = 0; + + for ( ; ( elem = elems[ i ] ) !== undefined; i++ ) { + if ( acceptData( elem ) ) { + if ( ( data = elem[ dataPriv.expando ] ) ) { + if ( data.events ) { + for ( type in data.events ) { + if ( special[ type ] ) { + jQuery.event.remove( elem, type ); + + // This is a shortcut to avoid jQuery.event.remove's overhead + } else { + jQuery.removeEvent( elem, type, data.handle ); + } + } + } + + // Support: Chrome <=35 - 45+ + // Assign undefined instead of using delete, see Data#remove + elem[ dataPriv.expando ] = undefined; + } + if ( elem[ dataUser.expando ] ) { + + // Support: Chrome <=35 - 45+ + // Assign undefined instead of using delete, see Data#remove + elem[ dataUser.expando ] = undefined; + } + } + } + } +} ); + +jQuery.fn.extend( { + detach: function( selector ) { + return remove( this, selector, true ); + }, + + remove: function( selector ) { + return remove( this, selector ); + }, + + text: function( value ) { + return access( this, function( value ) { + return value === undefined ? + jQuery.text( this ) : + this.empty().each( function() { + if ( this.nodeType === 1 || this.nodeType === 11 || this.nodeType === 9 ) { + this.textContent = value; + } + } ); + }, null, value, arguments.length ); + }, + + append: function() { + return domManip( this, arguments, function( elem ) { + if ( this.nodeType === 1 || this.nodeType === 11 || this.nodeType === 9 ) { + var target = manipulationTarget( this, elem ); + target.appendChild( elem ); + } + } ); + }, + + prepend: function() { + return domManip( this, arguments, function( elem ) { + if ( this.nodeType === 1 || this.nodeType === 11 || this.nodeType === 9 ) { + var target = manipulationTarget( this, elem ); + target.insertBefore( elem, target.firstChild ); + } + } ); + }, + + before: function() { + return domManip( this, arguments, function( elem ) { + if ( this.parentNode ) { + this.parentNode.insertBefore( elem, this ); + } + } ); + }, + + after: function() { + return domManip( this, arguments, function( elem ) { + if ( this.parentNode ) { + this.parentNode.insertBefore( elem, this.nextSibling ); + } + } ); + }, + + empty: function() { + var elem, + i = 0; + + for ( ; ( elem = this[ i ] ) != null; i++ ) { + if ( elem.nodeType === 1 ) { + + // Prevent memory leaks + jQuery.cleanData( getAll( elem, false ) ); + + // Remove any remaining nodes + elem.textContent = ""; + } + } + + return this; + }, + + clone: function( dataAndEvents, deepDataAndEvents ) { + dataAndEvents = dataAndEvents == null ? false : dataAndEvents; + deepDataAndEvents = deepDataAndEvents == null ? dataAndEvents : deepDataAndEvents; + + return this.map( function() { + return jQuery.clone( this, dataAndEvents, deepDataAndEvents ); + } ); + }, + + html: function( value ) { + return access( this, function( value ) { + var elem = this[ 0 ] || {}, + i = 0, + l = this.length; + + if ( value === undefined && elem.nodeType === 1 ) { + return elem.innerHTML; + } + + // See if we can take a shortcut and just use innerHTML + if ( typeof value === "string" && !rnoInnerhtml.test( value ) && + !wrapMap[ ( rtagName.exec( value ) || [ "", "" ] )[ 1 ].toLowerCase() ] ) { + + value = jQuery.htmlPrefilter( value ); + + try { + for ( ; i < l; i++ ) { + elem = this[ i ] || {}; + + // Remove element nodes and prevent memory leaks + if ( elem.nodeType === 1 ) { + jQuery.cleanData( getAll( elem, false ) ); + elem.innerHTML = value; + } + } + + elem = 0; + + // If using innerHTML throws an exception, use the fallback method + } catch ( e ) {} + } + + if ( elem ) { + this.empty().append( value ); + } + }, null, value, arguments.length ); + }, + + replaceWith: function() { + var ignored = []; + + // Make the changes, replacing each non-ignored context element with the new content + return domManip( this, arguments, function( elem ) { + var parent = this.parentNode; + + if ( jQuery.inArray( this, ignored ) < 0 ) { + jQuery.cleanData( getAll( this ) ); + if ( parent ) { + parent.replaceChild( elem, this ); + } + } + + // Force callback invocation + }, ignored ); + } +} ); + +jQuery.each( { + appendTo: "append", + prependTo: "prepend", + insertBefore: "before", + insertAfter: "after", + replaceAll: "replaceWith" +}, function( name, original ) { + jQuery.fn[ name ] = function( selector ) { + var elems, + ret = [], + insert = jQuery( selector ), + last = insert.length - 1, + i = 0; + + for ( ; i <= last; i++ ) { + elems = i === last ? this : this.clone( true ); + jQuery( insert[ i ] )[ original ]( elems ); + + // Support: Android <=4.0 only, PhantomJS 1 only + // .get() because push.apply(_, arraylike) throws on ancient WebKit + push.apply( ret, elems.get() ); + } + + return this.pushStack( ret ); + }; +} ); +var rnumnonpx = new RegExp( "^(" + pnum + ")(?!px)[a-z%]+$", "i" ); + +var getStyles = function( elem ) { + + // Support: IE <=11 only, Firefox <=30 (#15098, #14150) + // IE throws on elements created in popups + // FF meanwhile throws on frame elements through "defaultView.getComputedStyle" + var view = elem.ownerDocument.defaultView; + + if ( !view || !view.opener ) { + view = window; + } + + return view.getComputedStyle( elem ); + }; + +var rboxStyle = new RegExp( cssExpand.join( "|" ), "i" ); + + + +( function() { + + // Executing both pixelPosition & boxSizingReliable tests require only one layout + // so they're executed at the same time to save the second computation. + function computeStyleTests() { + + // This is a singleton, we need to execute it only once + if ( !div ) { + return; + } + + container.style.cssText = "position:absolute;left:-11111px;width:60px;" + + "margin-top:1px;padding:0;border:0"; + div.style.cssText = + "position:relative;display:block;box-sizing:border-box;overflow:scroll;" + + "margin:auto;border:1px;padding:1px;" + + "width:60%;top:1%"; + documentElement.appendChild( container ).appendChild( div ); + + var divStyle = window.getComputedStyle( div ); + pixelPositionVal = divStyle.top !== "1%"; + + // Support: Android 4.0 - 4.3 only, Firefox <=3 - 44 + reliableMarginLeftVal = roundPixelMeasures( divStyle.marginLeft ) === 12; + + // Support: Android 4.0 - 4.3 only, Safari <=9.1 - 10.1, iOS <=7.0 - 9.3 + // Some styles come back with percentage values, even though they shouldn't + div.style.right = "60%"; + pixelBoxStylesVal = roundPixelMeasures( divStyle.right ) === 36; + + // Support: IE 9 - 11 only + // Detect misreporting of content dimensions for box-sizing:border-box elements + boxSizingReliableVal = roundPixelMeasures( divStyle.width ) === 36; + + // Support: IE 9 only + // Detect overflow:scroll screwiness (gh-3699) + // Support: Chrome <=64 + // Don't get tricked when zoom affects offsetWidth (gh-4029) + div.style.position = "absolute"; + scrollboxSizeVal = roundPixelMeasures( div.offsetWidth / 3 ) === 12; + + documentElement.removeChild( container ); + + // Nullify the div so it wouldn't be stored in the memory and + // it will also be a sign that checks already performed + div = null; + } + + function roundPixelMeasures( measure ) { + return Math.round( parseFloat( measure ) ); + } + + var pixelPositionVal, boxSizingReliableVal, scrollboxSizeVal, pixelBoxStylesVal, + reliableMarginLeftVal, + container = document.createElement( "div" ), + div = document.createElement( "div" ); + + // Finish early in limited (non-browser) environments + if ( !div.style ) { + return; + } + + // Support: IE <=9 - 11 only + // Style of cloned element affects source element cloned (#8908) + div.style.backgroundClip = "content-box"; + div.cloneNode( true ).style.backgroundClip = ""; + support.clearCloneStyle = div.style.backgroundClip === "content-box"; + + jQuery.extend( support, { + boxSizingReliable: function() { + computeStyleTests(); + return boxSizingReliableVal; + }, + pixelBoxStyles: function() { + computeStyleTests(); + return pixelBoxStylesVal; + }, + pixelPosition: function() { + computeStyleTests(); + return pixelPositionVal; + }, + reliableMarginLeft: function() { + computeStyleTests(); + return reliableMarginLeftVal; + }, + scrollboxSize: function() { + computeStyleTests(); + return scrollboxSizeVal; + } + } ); +} )(); + + +function curCSS( elem, name, computed ) { + var width, minWidth, maxWidth, ret, + + // Support: Firefox 51+ + // Retrieving style before computed somehow + // fixes an issue with getting wrong values + // on detached elements + style = elem.style; + + computed = computed || getStyles( elem ); + + // getPropertyValue is needed for: + // .css('filter') (IE 9 only, #12537) + // .css('--customProperty) (#3144) + if ( computed ) { + ret = computed.getPropertyValue( name ) || computed[ name ]; + + if ( ret === "" && !isAttached( elem ) ) { + ret = jQuery.style( elem, name ); + } + + // A tribute to the "awesome hack by Dean Edwards" + // Android Browser returns percentage for some values, + // but width seems to be reliably pixels. + // This is against the CSSOM draft spec: + // https://drafts.csswg.org/cssom/#resolved-values + if ( !support.pixelBoxStyles() && rnumnonpx.test( ret ) && rboxStyle.test( name ) ) { + + // Remember the original values + width = style.width; + minWidth = style.minWidth; + maxWidth = style.maxWidth; + + // Put in the new values to get a computed value out + style.minWidth = style.maxWidth = style.width = ret; + ret = computed.width; + + // Revert the changed values + style.width = width; + style.minWidth = minWidth; + style.maxWidth = maxWidth; + } + } + + return ret !== undefined ? + + // Support: IE <=9 - 11 only + // IE returns zIndex value as an integer. + ret + "" : + ret; +} + + +function addGetHookIf( conditionFn, hookFn ) { + + // Define the hook, we'll check on the first run if it's really needed. + return { + get: function() { + if ( conditionFn() ) { + + // Hook not needed (or it's not possible to use it due + // to missing dependency), remove it. + delete this.get; + return; + } + + // Hook needed; redefine it so that the support test is not executed again. + return ( this.get = hookFn ).apply( this, arguments ); + } + }; +} + + +var cssPrefixes = [ "Webkit", "Moz", "ms" ], + emptyStyle = document.createElement( "div" ).style, + vendorProps = {}; + +// Return a vendor-prefixed property or undefined +function vendorPropName( name ) { + + // Check for vendor prefixed names + var capName = name[ 0 ].toUpperCase() + name.slice( 1 ), + i = cssPrefixes.length; + + while ( i-- ) { + name = cssPrefixes[ i ] + capName; + if ( name in emptyStyle ) { + return name; + } + } +} + +// Return a potentially-mapped jQuery.cssProps or vendor prefixed property +function finalPropName( name ) { + var final = jQuery.cssProps[ name ] || vendorProps[ name ]; + + if ( final ) { + return final; + } + if ( name in emptyStyle ) { + return name; + } + return vendorProps[ name ] = vendorPropName( name ) || name; +} + + +var + + // Swappable if display is none or starts with table + // except "table", "table-cell", or "table-caption" + // See here for display values: https://developer.mozilla.org/en-US/docs/CSS/display + rdisplayswap = /^(none|table(?!-c[ea]).+)/, + rcustomProp = /^--/, + cssShow = { position: "absolute", visibility: "hidden", display: "block" }, + cssNormalTransform = { + letterSpacing: "0", + fontWeight: "400" + }; + +function setPositiveNumber( elem, value, subtract ) { + + // Any relative (+/-) values have already been + // normalized at this point + var matches = rcssNum.exec( value ); + return matches ? + + // Guard against undefined "subtract", e.g., when used as in cssHooks + Math.max( 0, matches[ 2 ] - ( subtract || 0 ) ) + ( matches[ 3 ] || "px" ) : + value; +} + +function boxModelAdjustment( elem, dimension, box, isBorderBox, styles, computedVal ) { + var i = dimension === "width" ? 1 : 0, + extra = 0, + delta = 0; + + // Adjustment may not be necessary + if ( box === ( isBorderBox ? "border" : "content" ) ) { + return 0; + } + + for ( ; i < 4; i += 2 ) { + + // Both box models exclude margin + if ( box === "margin" ) { + delta += jQuery.css( elem, box + cssExpand[ i ], true, styles ); + } + + // If we get here with a content-box, we're seeking "padding" or "border" or "margin" + if ( !isBorderBox ) { + + // Add padding + delta += jQuery.css( elem, "padding" + cssExpand[ i ], true, styles ); + + // For "border" or "margin", add border + if ( box !== "padding" ) { + delta += jQuery.css( elem, "border" + cssExpand[ i ] + "Width", true, styles ); + + // But still keep track of it otherwise + } else { + extra += jQuery.css( elem, "border" + cssExpand[ i ] + "Width", true, styles ); + } + + // If we get here with a border-box (content + padding + border), we're seeking "content" or + // "padding" or "margin" + } else { + + // For "content", subtract padding + if ( box === "content" ) { + delta -= jQuery.css( elem, "padding" + cssExpand[ i ], true, styles ); + } + + // For "content" or "padding", subtract border + if ( box !== "margin" ) { + delta -= jQuery.css( elem, "border" + cssExpand[ i ] + "Width", true, styles ); + } + } + } + + // Account for positive content-box scroll gutter when requested by providing computedVal + if ( !isBorderBox && computedVal >= 0 ) { + + // offsetWidth/offsetHeight is a rounded sum of content, padding, scroll gutter, and border + // Assuming integer scroll gutter, subtract the rest and round down + delta += Math.max( 0, Math.ceil( + elem[ "offset" + dimension[ 0 ].toUpperCase() + dimension.slice( 1 ) ] - + computedVal - + delta - + extra - + 0.5 + + // If offsetWidth/offsetHeight is unknown, then we can't determine content-box scroll gutter + // Use an explicit zero to avoid NaN (gh-3964) + ) ) || 0; + } + + return delta; +} + +function getWidthOrHeight( elem, dimension, extra ) { + + // Start with computed style + var styles = getStyles( elem ), + + // To avoid forcing a reflow, only fetch boxSizing if we need it (gh-4322). + // Fake content-box until we know it's needed to know the true value. + boxSizingNeeded = !support.boxSizingReliable() || extra, + isBorderBox = boxSizingNeeded && + jQuery.css( elem, "boxSizing", false, styles ) === "border-box", + valueIsBorderBox = isBorderBox, + + val = curCSS( elem, dimension, styles ), + offsetProp = "offset" + dimension[ 0 ].toUpperCase() + dimension.slice( 1 ); + + // Support: Firefox <=54 + // Return a confounding non-pixel value or feign ignorance, as appropriate. + if ( rnumnonpx.test( val ) ) { + if ( !extra ) { + return val; + } + val = "auto"; + } + + + // Fall back to offsetWidth/offsetHeight when value is "auto" + // This happens for inline elements with no explicit setting (gh-3571) + // Support: Android <=4.1 - 4.3 only + // Also use offsetWidth/offsetHeight for misreported inline dimensions (gh-3602) + // Support: IE 9-11 only + // Also use offsetWidth/offsetHeight for when box sizing is unreliable + // We use getClientRects() to check for hidden/disconnected. + // In those cases, the computed value can be trusted to be border-box + if ( ( !support.boxSizingReliable() && isBorderBox || + val === "auto" || + !parseFloat( val ) && jQuery.css( elem, "display", false, styles ) === "inline" ) && + elem.getClientRects().length ) { + + isBorderBox = jQuery.css( elem, "boxSizing", false, styles ) === "border-box"; + + // Where available, offsetWidth/offsetHeight approximate border box dimensions. + // Where not available (e.g., SVG), assume unreliable box-sizing and interpret the + // retrieved value as a content box dimension. + valueIsBorderBox = offsetProp in elem; + if ( valueIsBorderBox ) { + val = elem[ offsetProp ]; + } + } + + // Normalize "" and auto + val = parseFloat( val ) || 0; + + // Adjust for the element's box model + return ( val + + boxModelAdjustment( + elem, + dimension, + extra || ( isBorderBox ? "border" : "content" ), + valueIsBorderBox, + styles, + + // Provide the current computed size to request scroll gutter calculation (gh-3589) + val + ) + ) + "px"; +} + +jQuery.extend( { + + // Add in style property hooks for overriding the default + // behavior of getting and setting a style property + cssHooks: { + opacity: { + get: function( elem, computed ) { + if ( computed ) { + + // We should always get a number back from opacity + var ret = curCSS( elem, "opacity" ); + return ret === "" ? "1" : ret; + } + } + } + }, + + // Don't automatically add "px" to these possibly-unitless properties + cssNumber: { + "animationIterationCount": true, + "columnCount": true, + "fillOpacity": true, + "flexGrow": true, + "flexShrink": true, + "fontWeight": true, + "gridArea": true, + "gridColumn": true, + "gridColumnEnd": true, + "gridColumnStart": true, + "gridRow": true, + "gridRowEnd": true, + "gridRowStart": true, + "lineHeight": true, + "opacity": true, + "order": true, + "orphans": true, + "widows": true, + "zIndex": true, + "zoom": true + }, + + // Add in properties whose names you wish to fix before + // setting or getting the value + cssProps: {}, + + // Get and set the style property on a DOM Node + style: function( elem, name, value, extra ) { + + // Don't set styles on text and comment nodes + if ( !elem || elem.nodeType === 3 || elem.nodeType === 8 || !elem.style ) { + return; + } + + // Make sure that we're working with the right name + var ret, type, hooks, + origName = camelCase( name ), + isCustomProp = rcustomProp.test( name ), + style = elem.style; + + // Make sure that we're working with the right name. We don't + // want to query the value if it is a CSS custom property + // since they are user-defined. + if ( !isCustomProp ) { + name = finalPropName( origName ); + } + + // Gets hook for the prefixed version, then unprefixed version + hooks = jQuery.cssHooks[ name ] || jQuery.cssHooks[ origName ]; + + // Check if we're setting a value + if ( value !== undefined ) { + type = typeof value; + + // Convert "+=" or "-=" to relative numbers (#7345) + if ( type === "string" && ( ret = rcssNum.exec( value ) ) && ret[ 1 ] ) { + value = adjustCSS( elem, name, ret ); + + // Fixes bug #9237 + type = "number"; + } + + // Make sure that null and NaN values aren't set (#7116) + if ( value == null || value !== value ) { + return; + } + + // If a number was passed in, add the unit (except for certain CSS properties) + // The isCustomProp check can be removed in jQuery 4.0 when we only auto-append + // "px" to a few hardcoded values. + if ( type === "number" && !isCustomProp ) { + value += ret && ret[ 3 ] || ( jQuery.cssNumber[ origName ] ? "" : "px" ); + } + + // background-* props affect original clone's values + if ( !support.clearCloneStyle && value === "" && name.indexOf( "background" ) === 0 ) { + style[ name ] = "inherit"; + } + + // If a hook was provided, use that value, otherwise just set the specified value + if ( !hooks || !( "set" in hooks ) || + ( value = hooks.set( elem, value, extra ) ) !== undefined ) { + + if ( isCustomProp ) { + style.setProperty( name, value ); + } else { + style[ name ] = value; + } + } + + } else { + + // If a hook was provided get the non-computed value from there + if ( hooks && "get" in hooks && + ( ret = hooks.get( elem, false, extra ) ) !== undefined ) { + + return ret; + } + + // Otherwise just get the value from the style object + return style[ name ]; + } + }, + + css: function( elem, name, extra, styles ) { + var val, num, hooks, + origName = camelCase( name ), + isCustomProp = rcustomProp.test( name ); + + // Make sure that we're working with the right name. We don't + // want to modify the value if it is a CSS custom property + // since they are user-defined. + if ( !isCustomProp ) { + name = finalPropName( origName ); + } + + // Try prefixed name followed by the unprefixed name + hooks = jQuery.cssHooks[ name ] || jQuery.cssHooks[ origName ]; + + // If a hook was provided get the computed value from there + if ( hooks && "get" in hooks ) { + val = hooks.get( elem, true, extra ); + } + + // Otherwise, if a way to get the computed value exists, use that + if ( val === undefined ) { + val = curCSS( elem, name, styles ); + } + + // Convert "normal" to computed value + if ( val === "normal" && name in cssNormalTransform ) { + val = cssNormalTransform[ name ]; + } + + // Make numeric if forced or a qualifier was provided and val looks numeric + if ( extra === "" || extra ) { + num = parseFloat( val ); + return extra === true || isFinite( num ) ? num || 0 : val; + } + + return val; + } +} ); + +jQuery.each( [ "height", "width" ], function( i, dimension ) { + jQuery.cssHooks[ dimension ] = { + get: function( elem, computed, extra ) { + if ( computed ) { + + // Certain elements can have dimension info if we invisibly show them + // but it must have a current display style that would benefit + return rdisplayswap.test( jQuery.css( elem, "display" ) ) && + + // Support: Safari 8+ + // Table columns in Safari have non-zero offsetWidth & zero + // getBoundingClientRect().width unless display is changed. + // Support: IE <=11 only + // Running getBoundingClientRect on a disconnected node + // in IE throws an error. + ( !elem.getClientRects().length || !elem.getBoundingClientRect().width ) ? + swap( elem, cssShow, function() { + return getWidthOrHeight( elem, dimension, extra ); + } ) : + getWidthOrHeight( elem, dimension, extra ); + } + }, + + set: function( elem, value, extra ) { + var matches, + styles = getStyles( elem ), + + // Only read styles.position if the test has a chance to fail + // to avoid forcing a reflow. + scrollboxSizeBuggy = !support.scrollboxSize() && + styles.position === "absolute", + + // To avoid forcing a reflow, only fetch boxSizing if we need it (gh-3991) + boxSizingNeeded = scrollboxSizeBuggy || extra, + isBorderBox = boxSizingNeeded && + jQuery.css( elem, "boxSizing", false, styles ) === "border-box", + subtract = extra ? + boxModelAdjustment( + elem, + dimension, + extra, + isBorderBox, + styles + ) : + 0; + + // Account for unreliable border-box dimensions by comparing offset* to computed and + // faking a content-box to get border and padding (gh-3699) + if ( isBorderBox && scrollboxSizeBuggy ) { + subtract -= Math.ceil( + elem[ "offset" + dimension[ 0 ].toUpperCase() + dimension.slice( 1 ) ] - + parseFloat( styles[ dimension ] ) - + boxModelAdjustment( elem, dimension, "border", false, styles ) - + 0.5 + ); + } + + // Convert to pixels if value adjustment is needed + if ( subtract && ( matches = rcssNum.exec( value ) ) && + ( matches[ 3 ] || "px" ) !== "px" ) { + + elem.style[ dimension ] = value; + value = jQuery.css( elem, dimension ); + } + + return setPositiveNumber( elem, value, subtract ); + } + }; +} ); + +jQuery.cssHooks.marginLeft = addGetHookIf( support.reliableMarginLeft, + function( elem, computed ) { + if ( computed ) { + return ( parseFloat( curCSS( elem, "marginLeft" ) ) || + elem.getBoundingClientRect().left - + swap( elem, { marginLeft: 0 }, function() { + return elem.getBoundingClientRect().left; + } ) + ) + "px"; + } + } +); + +// These hooks are used by animate to expand properties +jQuery.each( { + margin: "", + padding: "", + border: "Width" +}, function( prefix, suffix ) { + jQuery.cssHooks[ prefix + suffix ] = { + expand: function( value ) { + var i = 0, + expanded = {}, + + // Assumes a single number if not a string + parts = typeof value === "string" ? value.split( " " ) : [ value ]; + + for ( ; i < 4; i++ ) { + expanded[ prefix + cssExpand[ i ] + suffix ] = + parts[ i ] || parts[ i - 2 ] || parts[ 0 ]; + } + + return expanded; + } + }; + + if ( prefix !== "margin" ) { + jQuery.cssHooks[ prefix + suffix ].set = setPositiveNumber; + } +} ); + +jQuery.fn.extend( { + css: function( name, value ) { + return access( this, function( elem, name, value ) { + var styles, len, + map = {}, + i = 0; + + if ( Array.isArray( name ) ) { + styles = getStyles( elem ); + len = name.length; + + for ( ; i < len; i++ ) { + map[ name[ i ] ] = jQuery.css( elem, name[ i ], false, styles ); + } + + return map; + } + + return value !== undefined ? + jQuery.style( elem, name, value ) : + jQuery.css( elem, name ); + }, name, value, arguments.length > 1 ); + } +} ); + + +function Tween( elem, options, prop, end, easing ) { + return new Tween.prototype.init( elem, options, prop, end, easing ); +} +jQuery.Tween = Tween; + +Tween.prototype = { + constructor: Tween, + init: function( elem, options, prop, end, easing, unit ) { + this.elem = elem; + this.prop = prop; + this.easing = easing || jQuery.easing._default; + this.options = options; + this.start = this.now = this.cur(); + this.end = end; + this.unit = unit || ( jQuery.cssNumber[ prop ] ? "" : "px" ); + }, + cur: function() { + var hooks = Tween.propHooks[ this.prop ]; + + return hooks && hooks.get ? + hooks.get( this ) : + Tween.propHooks._default.get( this ); + }, + run: function( percent ) { + var eased, + hooks = Tween.propHooks[ this.prop ]; + + if ( this.options.duration ) { + this.pos = eased = jQuery.easing[ this.easing ]( + percent, this.options.duration * percent, 0, 1, this.options.duration + ); + } else { + this.pos = eased = percent; + } + this.now = ( this.end - this.start ) * eased + this.start; + + if ( this.options.step ) { + this.options.step.call( this.elem, this.now, this ); + } + + if ( hooks && hooks.set ) { + hooks.set( this ); + } else { + Tween.propHooks._default.set( this ); + } + return this; + } +}; + +Tween.prototype.init.prototype = Tween.prototype; + +Tween.propHooks = { + _default: { + get: function( tween ) { + var result; + + // Use a property on the element directly when it is not a DOM element, + // or when there is no matching style property that exists. + if ( tween.elem.nodeType !== 1 || + tween.elem[ tween.prop ] != null && tween.elem.style[ tween.prop ] == null ) { + return tween.elem[ tween.prop ]; + } + + // Passing an empty string as a 3rd parameter to .css will automatically + // attempt a parseFloat and fallback to a string if the parse fails. + // Simple values such as "10px" are parsed to Float; + // complex values such as "rotate(1rad)" are returned as-is. + result = jQuery.css( tween.elem, tween.prop, "" ); + + // Empty strings, null, undefined and "auto" are converted to 0. + return !result || result === "auto" ? 0 : result; + }, + set: function( tween ) { + + // Use step hook for back compat. + // Use cssHook if its there. + // Use .style if available and use plain properties where available. + if ( jQuery.fx.step[ tween.prop ] ) { + jQuery.fx.step[ tween.prop ]( tween ); + } else if ( tween.elem.nodeType === 1 && ( + jQuery.cssHooks[ tween.prop ] || + tween.elem.style[ finalPropName( tween.prop ) ] != null ) ) { + jQuery.style( tween.elem, tween.prop, tween.now + tween.unit ); + } else { + tween.elem[ tween.prop ] = tween.now; + } + } + } +}; + +// Support: IE <=9 only +// Panic based approach to setting things on disconnected nodes +Tween.propHooks.scrollTop = Tween.propHooks.scrollLeft = { + set: function( tween ) { + if ( tween.elem.nodeType && tween.elem.parentNode ) { + tween.elem[ tween.prop ] = tween.now; + } + } +}; + +jQuery.easing = { + linear: function( p ) { + return p; + }, + swing: function( p ) { + return 0.5 - Math.cos( p * Math.PI ) / 2; + }, + _default: "swing" +}; + +jQuery.fx = Tween.prototype.init; + +// Back compat <1.8 extension point +jQuery.fx.step = {}; + + + + +var + fxNow, inProgress, + rfxtypes = /^(?:toggle|show|hide)$/, + rrun = /queueHooks$/; + +function schedule() { + if ( inProgress ) { + if ( document.hidden === false && window.requestAnimationFrame ) { + window.requestAnimationFrame( schedule ); + } else { + window.setTimeout( schedule, jQuery.fx.interval ); + } + + jQuery.fx.tick(); + } +} + +// Animations created synchronously will run synchronously +function createFxNow() { + window.setTimeout( function() { + fxNow = undefined; + } ); + return ( fxNow = Date.now() ); +} + +// Generate parameters to create a standard animation +function genFx( type, includeWidth ) { + var which, + i = 0, + attrs = { height: type }; + + // If we include width, step value is 1 to do all cssExpand values, + // otherwise step value is 2 to skip over Left and Right + includeWidth = includeWidth ? 1 : 0; + for ( ; i < 4; i += 2 - includeWidth ) { + which = cssExpand[ i ]; + attrs[ "margin" + which ] = attrs[ "padding" + which ] = type; + } + + if ( includeWidth ) { + attrs.opacity = attrs.width = type; + } + + return attrs; +} + +function createTween( value, prop, animation ) { + var tween, + collection = ( Animation.tweeners[ prop ] || [] ).concat( Animation.tweeners[ "*" ] ), + index = 0, + length = collection.length; + for ( ; index < length; index++ ) { + if ( ( tween = collection[ index ].call( animation, prop, value ) ) ) { + + // We're done with this property + return tween; + } + } +} + +function defaultPrefilter( elem, props, opts ) { + var prop, value, toggle, hooks, oldfire, propTween, restoreDisplay, display, + isBox = "width" in props || "height" in props, + anim = this, + orig = {}, + style = elem.style, + hidden = elem.nodeType && isHiddenWithinTree( elem ), + dataShow = dataPriv.get( elem, "fxshow" ); + + // Queue-skipping animations hijack the fx hooks + if ( !opts.queue ) { + hooks = jQuery._queueHooks( elem, "fx" ); + if ( hooks.unqueued == null ) { + hooks.unqueued = 0; + oldfire = hooks.empty.fire; + hooks.empty.fire = function() { + if ( !hooks.unqueued ) { + oldfire(); + } + }; + } + hooks.unqueued++; + + anim.always( function() { + + // Ensure the complete handler is called before this completes + anim.always( function() { + hooks.unqueued--; + if ( !jQuery.queue( elem, "fx" ).length ) { + hooks.empty.fire(); + } + } ); + } ); + } + + // Detect show/hide animations + for ( prop in props ) { + value = props[ prop ]; + if ( rfxtypes.test( value ) ) { + delete props[ prop ]; + toggle = toggle || value === "toggle"; + if ( value === ( hidden ? "hide" : "show" ) ) { + + // Pretend to be hidden if this is a "show" and + // there is still data from a stopped show/hide + if ( value === "show" && dataShow && dataShow[ prop ] !== undefined ) { + hidden = true; + + // Ignore all other no-op show/hide data + } else { + continue; + } + } + orig[ prop ] = dataShow && dataShow[ prop ] || jQuery.style( elem, prop ); + } + } + + // Bail out if this is a no-op like .hide().hide() + propTween = !jQuery.isEmptyObject( props ); + if ( !propTween && jQuery.isEmptyObject( orig ) ) { + return; + } + + // Restrict "overflow" and "display" styles during box animations + if ( isBox && elem.nodeType === 1 ) { + + // Support: IE <=9 - 11, Edge 12 - 15 + // Record all 3 overflow attributes because IE does not infer the shorthand + // from identically-valued overflowX and overflowY and Edge just mirrors + // the overflowX value there. + opts.overflow = [ style.overflow, style.overflowX, style.overflowY ]; + + // Identify a display type, preferring old show/hide data over the CSS cascade + restoreDisplay = dataShow && dataShow.display; + if ( restoreDisplay == null ) { + restoreDisplay = dataPriv.get( elem, "display" ); + } + display = jQuery.css( elem, "display" ); + if ( display === "none" ) { + if ( restoreDisplay ) { + display = restoreDisplay; + } else { + + // Get nonempty value(s) by temporarily forcing visibility + showHide( [ elem ], true ); + restoreDisplay = elem.style.display || restoreDisplay; + display = jQuery.css( elem, "display" ); + showHide( [ elem ] ); + } + } + + // Animate inline elements as inline-block + if ( display === "inline" || display === "inline-block" && restoreDisplay != null ) { + if ( jQuery.css( elem, "float" ) === "none" ) { + + // Restore the original display value at the end of pure show/hide animations + if ( !propTween ) { + anim.done( function() { + style.display = restoreDisplay; + } ); + if ( restoreDisplay == null ) { + display = style.display; + restoreDisplay = display === "none" ? "" : display; + } + } + style.display = "inline-block"; + } + } + } + + if ( opts.overflow ) { + style.overflow = "hidden"; + anim.always( function() { + style.overflow = opts.overflow[ 0 ]; + style.overflowX = opts.overflow[ 1 ]; + style.overflowY = opts.overflow[ 2 ]; + } ); + } + + // Implement show/hide animations + propTween = false; + for ( prop in orig ) { + + // General show/hide setup for this element animation + if ( !propTween ) { + if ( dataShow ) { + if ( "hidden" in dataShow ) { + hidden = dataShow.hidden; + } + } else { + dataShow = dataPriv.access( elem, "fxshow", { display: restoreDisplay } ); + } + + // Store hidden/visible for toggle so `.stop().toggle()` "reverses" + if ( toggle ) { + dataShow.hidden = !hidden; + } + + // Show elements before animating them + if ( hidden ) { + showHide( [ elem ], true ); + } + + /* eslint-disable no-loop-func */ + + anim.done( function() { + + /* eslint-enable no-loop-func */ + + // The final step of a "hide" animation is actually hiding the element + if ( !hidden ) { + showHide( [ elem ] ); + } + dataPriv.remove( elem, "fxshow" ); + for ( prop in orig ) { + jQuery.style( elem, prop, orig[ prop ] ); + } + } ); + } + + // Per-property setup + propTween = createTween( hidden ? dataShow[ prop ] : 0, prop, anim ); + if ( !( prop in dataShow ) ) { + dataShow[ prop ] = propTween.start; + if ( hidden ) { + propTween.end = propTween.start; + propTween.start = 0; + } + } + } +} + +function propFilter( props, specialEasing ) { + var index, name, easing, value, hooks; + + // camelCase, specialEasing and expand cssHook pass + for ( index in props ) { + name = camelCase( index ); + easing = specialEasing[ name ]; + value = props[ index ]; + if ( Array.isArray( value ) ) { + easing = value[ 1 ]; + value = props[ index ] = value[ 0 ]; + } + + if ( index !== name ) { + props[ name ] = value; + delete props[ index ]; + } + + hooks = jQuery.cssHooks[ name ]; + if ( hooks && "expand" in hooks ) { + value = hooks.expand( value ); + delete props[ name ]; + + // Not quite $.extend, this won't overwrite existing keys. + // Reusing 'index' because we have the correct "name" + for ( index in value ) { + if ( !( index in props ) ) { + props[ index ] = value[ index ]; + specialEasing[ index ] = easing; + } + } + } else { + specialEasing[ name ] = easing; + } + } +} + +function Animation( elem, properties, options ) { + var result, + stopped, + index = 0, + length = Animation.prefilters.length, + deferred = jQuery.Deferred().always( function() { + + // Don't match elem in the :animated selector + delete tick.elem; + } ), + tick = function() { + if ( stopped ) { + return false; + } + var currentTime = fxNow || createFxNow(), + remaining = Math.max( 0, animation.startTime + animation.duration - currentTime ), + + // Support: Android 2.3 only + // Archaic crash bug won't allow us to use `1 - ( 0.5 || 0 )` (#12497) + temp = remaining / animation.duration || 0, + percent = 1 - temp, + index = 0, + length = animation.tweens.length; + + for ( ; index < length; index++ ) { + animation.tweens[ index ].run( percent ); + } + + deferred.notifyWith( elem, [ animation, percent, remaining ] ); + + // If there's more to do, yield + if ( percent < 1 && length ) { + return remaining; + } + + // If this was an empty animation, synthesize a final progress notification + if ( !length ) { + deferred.notifyWith( elem, [ animation, 1, 0 ] ); + } + + // Resolve the animation and report its conclusion + deferred.resolveWith( elem, [ animation ] ); + return false; + }, + animation = deferred.promise( { + elem: elem, + props: jQuery.extend( {}, properties ), + opts: jQuery.extend( true, { + specialEasing: {}, + easing: jQuery.easing._default + }, options ), + originalProperties: properties, + originalOptions: options, + startTime: fxNow || createFxNow(), + duration: options.duration, + tweens: [], + createTween: function( prop, end ) { + var tween = jQuery.Tween( elem, animation.opts, prop, end, + animation.opts.specialEasing[ prop ] || animation.opts.easing ); + animation.tweens.push( tween ); + return tween; + }, + stop: function( gotoEnd ) { + var index = 0, + + // If we are going to the end, we want to run all the tweens + // otherwise we skip this part + length = gotoEnd ? animation.tweens.length : 0; + if ( stopped ) { + return this; + } + stopped = true; + for ( ; index < length; index++ ) { + animation.tweens[ index ].run( 1 ); + } + + // Resolve when we played the last frame; otherwise, reject + if ( gotoEnd ) { + deferred.notifyWith( elem, [ animation, 1, 0 ] ); + deferred.resolveWith( elem, [ animation, gotoEnd ] ); + } else { + deferred.rejectWith( elem, [ animation, gotoEnd ] ); + } + return this; + } + } ), + props = animation.props; + + propFilter( props, animation.opts.specialEasing ); + + for ( ; index < length; index++ ) { + result = Animation.prefilters[ index ].call( animation, elem, props, animation.opts ); + if ( result ) { + if ( isFunction( result.stop ) ) { + jQuery._queueHooks( animation.elem, animation.opts.queue ).stop = + result.stop.bind( result ); + } + return result; + } + } + + jQuery.map( props, createTween, animation ); + + if ( isFunction( animation.opts.start ) ) { + animation.opts.start.call( elem, animation ); + } + + // Attach callbacks from options + animation + .progress( animation.opts.progress ) + .done( animation.opts.done, animation.opts.complete ) + .fail( animation.opts.fail ) + .always( animation.opts.always ); + + jQuery.fx.timer( + jQuery.extend( tick, { + elem: elem, + anim: animation, + queue: animation.opts.queue + } ) + ); + + return animation; +} + +jQuery.Animation = jQuery.extend( Animation, { + + tweeners: { + "*": [ function( prop, value ) { + var tween = this.createTween( prop, value ); + adjustCSS( tween.elem, prop, rcssNum.exec( value ), tween ); + return tween; + } ] + }, + + tweener: function( props, callback ) { + if ( isFunction( props ) ) { + callback = props; + props = [ "*" ]; + } else { + props = props.match( rnothtmlwhite ); + } + + var prop, + index = 0, + length = props.length; + + for ( ; index < length; index++ ) { + prop = props[ index ]; + Animation.tweeners[ prop ] = Animation.tweeners[ prop ] || []; + Animation.tweeners[ prop ].unshift( callback ); + } + }, + + prefilters: [ defaultPrefilter ], + + prefilter: function( callback, prepend ) { + if ( prepend ) { + Animation.prefilters.unshift( callback ); + } else { + Animation.prefilters.push( callback ); + } + } +} ); + +jQuery.speed = function( speed, easing, fn ) { + var opt = speed && typeof speed === "object" ? jQuery.extend( {}, speed ) : { + complete: fn || !fn && easing || + isFunction( speed ) && speed, + duration: speed, + easing: fn && easing || easing && !isFunction( easing ) && easing + }; + + // Go to the end state if fx are off + if ( jQuery.fx.off ) { + opt.duration = 0; + + } else { + if ( typeof opt.duration !== "number" ) { + if ( opt.duration in jQuery.fx.speeds ) { + opt.duration = jQuery.fx.speeds[ opt.duration ]; + + } else { + opt.duration = jQuery.fx.speeds._default; + } + } + } + + // Normalize opt.queue - true/undefined/null -> "fx" + if ( opt.queue == null || opt.queue === true ) { + opt.queue = "fx"; + } + + // Queueing + opt.old = opt.complete; + + opt.complete = function() { + if ( isFunction( opt.old ) ) { + opt.old.call( this ); + } + + if ( opt.queue ) { + jQuery.dequeue( this, opt.queue ); + } + }; + + return opt; +}; + +jQuery.fn.extend( { + fadeTo: function( speed, to, easing, callback ) { + + // Show any hidden elements after setting opacity to 0 + return this.filter( isHiddenWithinTree ).css( "opacity", 0 ).show() + + // Animate to the value specified + .end().animate( { opacity: to }, speed, easing, callback ); + }, + animate: function( prop, speed, easing, callback ) { + var empty = jQuery.isEmptyObject( prop ), + optall = jQuery.speed( speed, easing, callback ), + doAnimation = function() { + + // Operate on a copy of prop so per-property easing won't be lost + var anim = Animation( this, jQuery.extend( {}, prop ), optall ); + + // Empty animations, or finishing resolves immediately + if ( empty || dataPriv.get( this, "finish" ) ) { + anim.stop( true ); + } + }; + doAnimation.finish = doAnimation; + + return empty || optall.queue === false ? + this.each( doAnimation ) : + this.queue( optall.queue, doAnimation ); + }, + stop: function( type, clearQueue, gotoEnd ) { + var stopQueue = function( hooks ) { + var stop = hooks.stop; + delete hooks.stop; + stop( gotoEnd ); + }; + + if ( typeof type !== "string" ) { + gotoEnd = clearQueue; + clearQueue = type; + type = undefined; + } + if ( clearQueue && type !== false ) { + this.queue( type || "fx", [] ); + } + + return this.each( function() { + var dequeue = true, + index = type != null && type + "queueHooks", + timers = jQuery.timers, + data = dataPriv.get( this ); + + if ( index ) { + if ( data[ index ] && data[ index ].stop ) { + stopQueue( data[ index ] ); + } + } else { + for ( index in data ) { + if ( data[ index ] && data[ index ].stop && rrun.test( index ) ) { + stopQueue( data[ index ] ); + } + } + } + + for ( index = timers.length; index--; ) { + if ( timers[ index ].elem === this && + ( type == null || timers[ index ].queue === type ) ) { + + timers[ index ].anim.stop( gotoEnd ); + dequeue = false; + timers.splice( index, 1 ); + } + } + + // Start the next in the queue if the last step wasn't forced. + // Timers currently will call their complete callbacks, which + // will dequeue but only if they were gotoEnd. + if ( dequeue || !gotoEnd ) { + jQuery.dequeue( this, type ); + } + } ); + }, + finish: function( type ) { + if ( type !== false ) { + type = type || "fx"; + } + return this.each( function() { + var index, + data = dataPriv.get( this ), + queue = data[ type + "queue" ], + hooks = data[ type + "queueHooks" ], + timers = jQuery.timers, + length = queue ? queue.length : 0; + + // Enable finishing flag on private data + data.finish = true; + + // Empty the queue first + jQuery.queue( this, type, [] ); + + if ( hooks && hooks.stop ) { + hooks.stop.call( this, true ); + } + + // Look for any active animations, and finish them + for ( index = timers.length; index--; ) { + if ( timers[ index ].elem === this && timers[ index ].queue === type ) { + timers[ index ].anim.stop( true ); + timers.splice( index, 1 ); + } + } + + // Look for any animations in the old queue and finish them + for ( index = 0; index < length; index++ ) { + if ( queue[ index ] && queue[ index ].finish ) { + queue[ index ].finish.call( this ); + } + } + + // Turn off finishing flag + delete data.finish; + } ); + } +} ); + +jQuery.each( [ "toggle", "show", "hide" ], function( i, name ) { + var cssFn = jQuery.fn[ name ]; + jQuery.fn[ name ] = function( speed, easing, callback ) { + return speed == null || typeof speed === "boolean" ? + cssFn.apply( this, arguments ) : + this.animate( genFx( name, true ), speed, easing, callback ); + }; +} ); + +// Generate shortcuts for custom animations +jQuery.each( { + slideDown: genFx( "show" ), + slideUp: genFx( "hide" ), + slideToggle: genFx( "toggle" ), + fadeIn: { opacity: "show" }, + fadeOut: { opacity: "hide" }, + fadeToggle: { opacity: "toggle" } +}, function( name, props ) { + jQuery.fn[ name ] = function( speed, easing, callback ) { + return this.animate( props, speed, easing, callback ); + }; +} ); + +jQuery.timers = []; +jQuery.fx.tick = function() { + var timer, + i = 0, + timers = jQuery.timers; + + fxNow = Date.now(); + + for ( ; i < timers.length; i++ ) { + timer = timers[ i ]; + + // Run the timer and safely remove it when done (allowing for external removal) + if ( !timer() && timers[ i ] === timer ) { + timers.splice( i--, 1 ); + } + } + + if ( !timers.length ) { + jQuery.fx.stop(); + } + fxNow = undefined; +}; + +jQuery.fx.timer = function( timer ) { + jQuery.timers.push( timer ); + jQuery.fx.start(); +}; + +jQuery.fx.interval = 13; +jQuery.fx.start = function() { + if ( inProgress ) { + return; + } + + inProgress = true; + schedule(); +}; + +jQuery.fx.stop = function() { + inProgress = null; +}; + +jQuery.fx.speeds = { + slow: 600, + fast: 200, + + // Default speed + _default: 400 +}; + + +// Based off of the plugin by Clint Helfers, with permission. +// https://web.archive.org/web/20100324014747/http://blindsignals.com/index.php/2009/07/jquery-delay/ +jQuery.fn.delay = function( time, type ) { + time = jQuery.fx ? jQuery.fx.speeds[ time ] || time : time; + type = type || "fx"; + + return this.queue( type, function( next, hooks ) { + var timeout = window.setTimeout( next, time ); + hooks.stop = function() { + window.clearTimeout( timeout ); + }; + } ); +}; + + +( function() { + var input = document.createElement( "input" ), + select = document.createElement( "select" ), + opt = select.appendChild( document.createElement( "option" ) ); + + input.type = "checkbox"; + + // Support: Android <=4.3 only + // Default value for a checkbox should be "on" + support.checkOn = input.value !== ""; + + // Support: IE <=11 only + // Must access selectedIndex to make default options select + support.optSelected = opt.selected; + + // Support: IE <=11 only + // An input loses its value after becoming a radio + input = document.createElement( "input" ); + input.value = "t"; + input.type = "radio"; + support.radioValue = input.value === "t"; +} )(); + + +var boolHook, + attrHandle = jQuery.expr.attrHandle; + +jQuery.fn.extend( { + attr: function( name, value ) { + return access( this, jQuery.attr, name, value, arguments.length > 1 ); + }, + + removeAttr: function( name ) { + return this.each( function() { + jQuery.removeAttr( this, name ); + } ); + } +} ); + +jQuery.extend( { + attr: function( elem, name, value ) { + var ret, hooks, + nType = elem.nodeType; + + // Don't get/set attributes on text, comment and attribute nodes + if ( nType === 3 || nType === 8 || nType === 2 ) { + return; + } + + // Fallback to prop when attributes are not supported + if ( typeof elem.getAttribute === "undefined" ) { + return jQuery.prop( elem, name, value ); + } + + // Attribute hooks are determined by the lowercase version + // Grab necessary hook if one is defined + if ( nType !== 1 || !jQuery.isXMLDoc( elem ) ) { + hooks = jQuery.attrHooks[ name.toLowerCase() ] || + ( jQuery.expr.match.bool.test( name ) ? boolHook : undefined ); + } + + if ( value !== undefined ) { + if ( value === null ) { + jQuery.removeAttr( elem, name ); + return; + } + + if ( hooks && "set" in hooks && + ( ret = hooks.set( elem, value, name ) ) !== undefined ) { + return ret; + } + + elem.setAttribute( name, value + "" ); + return value; + } + + if ( hooks && "get" in hooks && ( ret = hooks.get( elem, name ) ) !== null ) { + return ret; + } + + ret = jQuery.find.attr( elem, name ); + + // Non-existent attributes return null, we normalize to undefined + return ret == null ? undefined : ret; + }, + + attrHooks: { + type: { + set: function( elem, value ) { + if ( !support.radioValue && value === "radio" && + nodeName( elem, "input" ) ) { + var val = elem.value; + elem.setAttribute( "type", value ); + if ( val ) { + elem.value = val; + } + return value; + } + } + } + }, + + removeAttr: function( elem, value ) { + var name, + i = 0, + + // Attribute names can contain non-HTML whitespace characters + // https://html.spec.whatwg.org/multipage/syntax.html#attributes-2 + attrNames = value && value.match( rnothtmlwhite ); + + if ( attrNames && elem.nodeType === 1 ) { + while ( ( name = attrNames[ i++ ] ) ) { + elem.removeAttribute( name ); + } + } + } +} ); + +// Hooks for boolean attributes +boolHook = { + set: function( elem, value, name ) { + if ( value === false ) { + + // Remove boolean attributes when set to false + jQuery.removeAttr( elem, name ); + } else { + elem.setAttribute( name, name ); + } + return name; + } +}; + +jQuery.each( jQuery.expr.match.bool.source.match( /\w+/g ), function( i, name ) { + var getter = attrHandle[ name ] || jQuery.find.attr; + + attrHandle[ name ] = function( elem, name, isXML ) { + var ret, handle, + lowercaseName = name.toLowerCase(); + + if ( !isXML ) { + + // Avoid an infinite loop by temporarily removing this function from the getter + handle = attrHandle[ lowercaseName ]; + attrHandle[ lowercaseName ] = ret; + ret = getter( elem, name, isXML ) != null ? + lowercaseName : + null; + attrHandle[ lowercaseName ] = handle; + } + return ret; + }; +} ); + + + + +var rfocusable = /^(?:input|select|textarea|button)$/i, + rclickable = /^(?:a|area)$/i; + +jQuery.fn.extend( { + prop: function( name, value ) { + return access( this, jQuery.prop, name, value, arguments.length > 1 ); + }, + + removeProp: function( name ) { + return this.each( function() { + delete this[ jQuery.propFix[ name ] || name ]; + } ); + } +} ); + +jQuery.extend( { + prop: function( elem, name, value ) { + var ret, hooks, + nType = elem.nodeType; + + // Don't get/set properties on text, comment and attribute nodes + if ( nType === 3 || nType === 8 || nType === 2 ) { + return; + } + + if ( nType !== 1 || !jQuery.isXMLDoc( elem ) ) { + + // Fix name and attach hooks + name = jQuery.propFix[ name ] || name; + hooks = jQuery.propHooks[ name ]; + } + + if ( value !== undefined ) { + if ( hooks && "set" in hooks && + ( ret = hooks.set( elem, value, name ) ) !== undefined ) { + return ret; + } + + return ( elem[ name ] = value ); + } + + if ( hooks && "get" in hooks && ( ret = hooks.get( elem, name ) ) !== null ) { + return ret; + } + + return elem[ name ]; + }, + + propHooks: { + tabIndex: { + get: function( elem ) { + + // Support: IE <=9 - 11 only + // elem.tabIndex doesn't always return the + // correct value when it hasn't been explicitly set + // https://web.archive.org/web/20141116233347/http://fluidproject.org/blog/2008/01/09/getting-setting-and-removing-tabindex-values-with-javascript/ + // Use proper attribute retrieval(#12072) + var tabindex = jQuery.find.attr( elem, "tabindex" ); + + if ( tabindex ) { + return parseInt( tabindex, 10 ); + } + + if ( + rfocusable.test( elem.nodeName ) || + rclickable.test( elem.nodeName ) && + elem.href + ) { + return 0; + } + + return -1; + } + } + }, + + propFix: { + "for": "htmlFor", + "class": "className" + } +} ); + +// Support: IE <=11 only +// Accessing the selectedIndex property +// forces the browser to respect setting selected +// on the option +// The getter ensures a default option is selected +// when in an optgroup +// eslint rule "no-unused-expressions" is disabled for this code +// since it considers such accessions noop +if ( !support.optSelected ) { + jQuery.propHooks.selected = { + get: function( elem ) { + + /* eslint no-unused-expressions: "off" */ + + var parent = elem.parentNode; + if ( parent && parent.parentNode ) { + parent.parentNode.selectedIndex; + } + return null; + }, + set: function( elem ) { + + /* eslint no-unused-expressions: "off" */ + + var parent = elem.parentNode; + if ( parent ) { + parent.selectedIndex; + + if ( parent.parentNode ) { + parent.parentNode.selectedIndex; + } + } + } + }; +} + +jQuery.each( [ + "tabIndex", + "readOnly", + "maxLength", + "cellSpacing", + "cellPadding", + "rowSpan", + "colSpan", + "useMap", + "frameBorder", + "contentEditable" +], function() { + jQuery.propFix[ this.toLowerCase() ] = this; +} ); + + + + + // Strip and collapse whitespace according to HTML spec + // https://infra.spec.whatwg.org/#strip-and-collapse-ascii-whitespace + function stripAndCollapse( value ) { + var tokens = value.match( rnothtmlwhite ) || []; + return tokens.join( " " ); + } + + +function getClass( elem ) { + return elem.getAttribute && elem.getAttribute( "class" ) || ""; +} + +function classesToArray( value ) { + if ( Array.isArray( value ) ) { + return value; + } + if ( typeof value === "string" ) { + return value.match( rnothtmlwhite ) || []; + } + return []; +} + +jQuery.fn.extend( { + addClass: function( value ) { + var classes, elem, cur, curValue, clazz, j, finalValue, + i = 0; + + if ( isFunction( value ) ) { + return this.each( function( j ) { + jQuery( this ).addClass( value.call( this, j, getClass( this ) ) ); + } ); + } + + classes = classesToArray( value ); + + if ( classes.length ) { + while ( ( elem = this[ i++ ] ) ) { + curValue = getClass( elem ); + cur = elem.nodeType === 1 && ( " " + stripAndCollapse( curValue ) + " " ); + + if ( cur ) { + j = 0; + while ( ( clazz = classes[ j++ ] ) ) { + if ( cur.indexOf( " " + clazz + " " ) < 0 ) { + cur += clazz + " "; + } + } + + // Only assign if different to avoid unneeded rendering. + finalValue = stripAndCollapse( cur ); + if ( curValue !== finalValue ) { + elem.setAttribute( "class", finalValue ); + } + } + } + } + + return this; + }, + + removeClass: function( value ) { + var classes, elem, cur, curValue, clazz, j, finalValue, + i = 0; + + if ( isFunction( value ) ) { + return this.each( function( j ) { + jQuery( this ).removeClass( value.call( this, j, getClass( this ) ) ); + } ); + } + + if ( !arguments.length ) { + return this.attr( "class", "" ); + } + + classes = classesToArray( value ); + + if ( classes.length ) { + while ( ( elem = this[ i++ ] ) ) { + curValue = getClass( elem ); + + // This expression is here for better compressibility (see addClass) + cur = elem.nodeType === 1 && ( " " + stripAndCollapse( curValue ) + " " ); + + if ( cur ) { + j = 0; + while ( ( clazz = classes[ j++ ] ) ) { + + // Remove *all* instances + while ( cur.indexOf( " " + clazz + " " ) > -1 ) { + cur = cur.replace( " " + clazz + " ", " " ); + } + } + + // Only assign if different to avoid unneeded rendering. + finalValue = stripAndCollapse( cur ); + if ( curValue !== finalValue ) { + elem.setAttribute( "class", finalValue ); + } + } + } + } + + return this; + }, + + toggleClass: function( value, stateVal ) { + var type = typeof value, + isValidValue = type === "string" || Array.isArray( value ); + + if ( typeof stateVal === "boolean" && isValidValue ) { + return stateVal ? this.addClass( value ) : this.removeClass( value ); + } + + if ( isFunction( value ) ) { + return this.each( function( i ) { + jQuery( this ).toggleClass( + value.call( this, i, getClass( this ), stateVal ), + stateVal + ); + } ); + } + + return this.each( function() { + var className, i, self, classNames; + + if ( isValidValue ) { + + // Toggle individual class names + i = 0; + self = jQuery( this ); + classNames = classesToArray( value ); + + while ( ( className = classNames[ i++ ] ) ) { + + // Check each className given, space separated list + if ( self.hasClass( className ) ) { + self.removeClass( className ); + } else { + self.addClass( className ); + } + } + + // Toggle whole class name + } else if ( value === undefined || type === "boolean" ) { + className = getClass( this ); + if ( className ) { + + // Store className if set + dataPriv.set( this, "__className__", className ); + } + + // If the element has a class name or if we're passed `false`, + // then remove the whole classname (if there was one, the above saved it). + // Otherwise bring back whatever was previously saved (if anything), + // falling back to the empty string if nothing was stored. + if ( this.setAttribute ) { + this.setAttribute( "class", + className || value === false ? + "" : + dataPriv.get( this, "__className__" ) || "" + ); + } + } + } ); + }, + + hasClass: function( selector ) { + var className, elem, + i = 0; + + className = " " + selector + " "; + while ( ( elem = this[ i++ ] ) ) { + if ( elem.nodeType === 1 && + ( " " + stripAndCollapse( getClass( elem ) ) + " " ).indexOf( className ) > -1 ) { + return true; + } + } + + return false; + } +} ); + + + + +var rreturn = /\r/g; + +jQuery.fn.extend( { + val: function( value ) { + var hooks, ret, valueIsFunction, + elem = this[ 0 ]; + + if ( !arguments.length ) { + if ( elem ) { + hooks = jQuery.valHooks[ elem.type ] || + jQuery.valHooks[ elem.nodeName.toLowerCase() ]; + + if ( hooks && + "get" in hooks && + ( ret = hooks.get( elem, "value" ) ) !== undefined + ) { + return ret; + } + + ret = elem.value; + + // Handle most common string cases + if ( typeof ret === "string" ) { + return ret.replace( rreturn, "" ); + } + + // Handle cases where value is null/undef or number + return ret == null ? "" : ret; + } + + return; + } + + valueIsFunction = isFunction( value ); + + return this.each( function( i ) { + var val; + + if ( this.nodeType !== 1 ) { + return; + } + + if ( valueIsFunction ) { + val = value.call( this, i, jQuery( this ).val() ); + } else { + val = value; + } + + // Treat null/undefined as ""; convert numbers to string + if ( val == null ) { + val = ""; + + } else if ( typeof val === "number" ) { + val += ""; + + } else if ( Array.isArray( val ) ) { + val = jQuery.map( val, function( value ) { + return value == null ? "" : value + ""; + } ); + } + + hooks = jQuery.valHooks[ this.type ] || jQuery.valHooks[ this.nodeName.toLowerCase() ]; + + // If set returns undefined, fall back to normal setting + if ( !hooks || !( "set" in hooks ) || hooks.set( this, val, "value" ) === undefined ) { + this.value = val; + } + } ); + } +} ); + +jQuery.extend( { + valHooks: { + option: { + get: function( elem ) { + + var val = jQuery.find.attr( elem, "value" ); + return val != null ? + val : + + // Support: IE <=10 - 11 only + // option.text throws exceptions (#14686, #14858) + // Strip and collapse whitespace + // https://html.spec.whatwg.org/#strip-and-collapse-whitespace + stripAndCollapse( jQuery.text( elem ) ); + } + }, + select: { + get: function( elem ) { + var value, option, i, + options = elem.options, + index = elem.selectedIndex, + one = elem.type === "select-one", + values = one ? null : [], + max = one ? index + 1 : options.length; + + if ( index < 0 ) { + i = max; + + } else { + i = one ? index : 0; + } + + // Loop through all the selected options + for ( ; i < max; i++ ) { + option = options[ i ]; + + // Support: IE <=9 only + // IE8-9 doesn't update selected after form reset (#2551) + if ( ( option.selected || i === index ) && + + // Don't return options that are disabled or in a disabled optgroup + !option.disabled && + ( !option.parentNode.disabled || + !nodeName( option.parentNode, "optgroup" ) ) ) { + + // Get the specific value for the option + value = jQuery( option ).val(); + + // We don't need an array for one selects + if ( one ) { + return value; + } + + // Multi-Selects return an array + values.push( value ); + } + } + + return values; + }, + + set: function( elem, value ) { + var optionSet, option, + options = elem.options, + values = jQuery.makeArray( value ), + i = options.length; + + while ( i-- ) { + option = options[ i ]; + + /* eslint-disable no-cond-assign */ + + if ( option.selected = + jQuery.inArray( jQuery.valHooks.option.get( option ), values ) > -1 + ) { + optionSet = true; + } + + /* eslint-enable no-cond-assign */ + } + + // Force browsers to behave consistently when non-matching value is set + if ( !optionSet ) { + elem.selectedIndex = -1; + } + return values; + } + } + } +} ); + +// Radios and checkboxes getter/setter +jQuery.each( [ "radio", "checkbox" ], function() { + jQuery.valHooks[ this ] = { + set: function( elem, value ) { + if ( Array.isArray( value ) ) { + return ( elem.checked = jQuery.inArray( jQuery( elem ).val(), value ) > -1 ); + } + } + }; + if ( !support.checkOn ) { + jQuery.valHooks[ this ].get = function( elem ) { + return elem.getAttribute( "value" ) === null ? "on" : elem.value; + }; + } +} ); + + + + +// Return jQuery for attributes-only inclusion + + +support.focusin = "onfocusin" in window; + + +var rfocusMorph = /^(?:focusinfocus|focusoutblur)$/, + stopPropagationCallback = function( e ) { + e.stopPropagation(); + }; + +jQuery.extend( jQuery.event, { + + trigger: function( event, data, elem, onlyHandlers ) { + + var i, cur, tmp, bubbleType, ontype, handle, special, lastElement, + eventPath = [ elem || document ], + type = hasOwn.call( event, "type" ) ? event.type : event, + namespaces = hasOwn.call( event, "namespace" ) ? event.namespace.split( "." ) : []; + + cur = lastElement = tmp = elem = elem || document; + + // Don't do events on text and comment nodes + if ( elem.nodeType === 3 || elem.nodeType === 8 ) { + return; + } + + // focus/blur morphs to focusin/out; ensure we're not firing them right now + if ( rfocusMorph.test( type + jQuery.event.triggered ) ) { + return; + } + + if ( type.indexOf( "." ) > -1 ) { + + // Namespaced trigger; create a regexp to match event type in handle() + namespaces = type.split( "." ); + type = namespaces.shift(); + namespaces.sort(); + } + ontype = type.indexOf( ":" ) < 0 && "on" + type; + + // Caller can pass in a jQuery.Event object, Object, or just an event type string + event = event[ jQuery.expando ] ? + event : + new jQuery.Event( type, typeof event === "object" && event ); + + // Trigger bitmask: & 1 for native handlers; & 2 for jQuery (always true) + event.isTrigger = onlyHandlers ? 2 : 3; + event.namespace = namespaces.join( "." ); + event.rnamespace = event.namespace ? + new RegExp( "(^|\\.)" + namespaces.join( "\\.(?:.*\\.|)" ) + "(\\.|$)" ) : + null; + + // Clean up the event in case it is being reused + event.result = undefined; + if ( !event.target ) { + event.target = elem; + } + + // Clone any incoming data and prepend the event, creating the handler arg list + data = data == null ? + [ event ] : + jQuery.makeArray( data, [ event ] ); + + // Allow special events to draw outside the lines + special = jQuery.event.special[ type ] || {}; + if ( !onlyHandlers && special.trigger && special.trigger.apply( elem, data ) === false ) { + return; + } + + // Determine event propagation path in advance, per W3C events spec (#9951) + // Bubble up to document, then to window; watch for a global ownerDocument var (#9724) + if ( !onlyHandlers && !special.noBubble && !isWindow( elem ) ) { + + bubbleType = special.delegateType || type; + if ( !rfocusMorph.test( bubbleType + type ) ) { + cur = cur.parentNode; + } + for ( ; cur; cur = cur.parentNode ) { + eventPath.push( cur ); + tmp = cur; + } + + // Only add window if we got to document (e.g., not plain obj or detached DOM) + if ( tmp === ( elem.ownerDocument || document ) ) { + eventPath.push( tmp.defaultView || tmp.parentWindow || window ); + } + } + + // Fire handlers on the event path + i = 0; + while ( ( cur = eventPath[ i++ ] ) && !event.isPropagationStopped() ) { + lastElement = cur; + event.type = i > 1 ? + bubbleType : + special.bindType || type; + + // jQuery handler + handle = ( dataPriv.get( cur, "events" ) || {} )[ event.type ] && + dataPriv.get( cur, "handle" ); + if ( handle ) { + handle.apply( cur, data ); + } + + // Native handler + handle = ontype && cur[ ontype ]; + if ( handle && handle.apply && acceptData( cur ) ) { + event.result = handle.apply( cur, data ); + if ( event.result === false ) { + event.preventDefault(); + } + } + } + event.type = type; + + // If nobody prevented the default action, do it now + if ( !onlyHandlers && !event.isDefaultPrevented() ) { + + if ( ( !special._default || + special._default.apply( eventPath.pop(), data ) === false ) && + acceptData( elem ) ) { + + // Call a native DOM method on the target with the same name as the event. + // Don't do default actions on window, that's where global variables be (#6170) + if ( ontype && isFunction( elem[ type ] ) && !isWindow( elem ) ) { + + // Don't re-trigger an onFOO event when we call its FOO() method + tmp = elem[ ontype ]; + + if ( tmp ) { + elem[ ontype ] = null; + } + + // Prevent re-triggering of the same event, since we already bubbled it above + jQuery.event.triggered = type; + + if ( event.isPropagationStopped() ) { + lastElement.addEventListener( type, stopPropagationCallback ); + } + + elem[ type ](); + + if ( event.isPropagationStopped() ) { + lastElement.removeEventListener( type, stopPropagationCallback ); + } + + jQuery.event.triggered = undefined; + + if ( tmp ) { + elem[ ontype ] = tmp; + } + } + } + } + + return event.result; + }, + + // Piggyback on a donor event to simulate a different one + // Used only for `focus(in | out)` events + simulate: function( type, elem, event ) { + var e = jQuery.extend( + new jQuery.Event(), + event, + { + type: type, + isSimulated: true + } + ); + + jQuery.event.trigger( e, null, elem ); + } + +} ); + +jQuery.fn.extend( { + + trigger: function( type, data ) { + return this.each( function() { + jQuery.event.trigger( type, data, this ); + } ); + }, + triggerHandler: function( type, data ) { + var elem = this[ 0 ]; + if ( elem ) { + return jQuery.event.trigger( type, data, elem, true ); + } + } +} ); + + +// Support: Firefox <=44 +// Firefox doesn't have focus(in | out) events +// Related ticket - https://bugzilla.mozilla.org/show_bug.cgi?id=687787 +// +// Support: Chrome <=48 - 49, Safari <=9.0 - 9.1 +// focus(in | out) events fire after focus & blur events, +// which is spec violation - http://www.w3.org/TR/DOM-Level-3-Events/#events-focusevent-event-order +// Related ticket - https://bugs.chromium.org/p/chromium/issues/detail?id=449857 +if ( !support.focusin ) { + jQuery.each( { focus: "focusin", blur: "focusout" }, function( orig, fix ) { + + // Attach a single capturing handler on the document while someone wants focusin/focusout + var handler = function( event ) { + jQuery.event.simulate( fix, event.target, jQuery.event.fix( event ) ); + }; + + jQuery.event.special[ fix ] = { + setup: function() { + var doc = this.ownerDocument || this, + attaches = dataPriv.access( doc, fix ); + + if ( !attaches ) { + doc.addEventListener( orig, handler, true ); + } + dataPriv.access( doc, fix, ( attaches || 0 ) + 1 ); + }, + teardown: function() { + var doc = this.ownerDocument || this, + attaches = dataPriv.access( doc, fix ) - 1; + + if ( !attaches ) { + doc.removeEventListener( orig, handler, true ); + dataPriv.remove( doc, fix ); + + } else { + dataPriv.access( doc, fix, attaches ); + } + } + }; + } ); +} +var location = window.location; + +var nonce = Date.now(); + +var rquery = ( /\?/ ); + + + +// Cross-browser xml parsing +jQuery.parseXML = function( data ) { + var xml; + if ( !data || typeof data !== "string" ) { + return null; + } + + // Support: IE 9 - 11 only + // IE throws on parseFromString with invalid input. + try { + xml = ( new window.DOMParser() ).parseFromString( data, "text/xml" ); + } catch ( e ) { + xml = undefined; + } + + if ( !xml || xml.getElementsByTagName( "parsererror" ).length ) { + jQuery.error( "Invalid XML: " + data ); + } + return xml; +}; + + +var + rbracket = /\[\]$/, + rCRLF = /\r?\n/g, + rsubmitterTypes = /^(?:submit|button|image|reset|file)$/i, + rsubmittable = /^(?:input|select|textarea|keygen)/i; + +function buildParams( prefix, obj, traditional, add ) { + var name; + + if ( Array.isArray( obj ) ) { + + // Serialize array item. + jQuery.each( obj, function( i, v ) { + if ( traditional || rbracket.test( prefix ) ) { + + // Treat each array item as a scalar. + add( prefix, v ); + + } else { + + // Item is non-scalar (array or object), encode its numeric index. + buildParams( + prefix + "[" + ( typeof v === "object" && v != null ? i : "" ) + "]", + v, + traditional, + add + ); + } + } ); + + } else if ( !traditional && toType( obj ) === "object" ) { + + // Serialize object item. + for ( name in obj ) { + buildParams( prefix + "[" + name + "]", obj[ name ], traditional, add ); + } + + } else { + + // Serialize scalar item. + add( prefix, obj ); + } +} + +// Serialize an array of form elements or a set of +// key/values into a query string +jQuery.param = function( a, traditional ) { + var prefix, + s = [], + add = function( key, valueOrFunction ) { + + // If value is a function, invoke it and use its return value + var value = isFunction( valueOrFunction ) ? + valueOrFunction() : + valueOrFunction; + + s[ s.length ] = encodeURIComponent( key ) + "=" + + encodeURIComponent( value == null ? "" : value ); + }; + + if ( a == null ) { + return ""; + } + + // If an array was passed in, assume that it is an array of form elements. + if ( Array.isArray( a ) || ( a.jquery && !jQuery.isPlainObject( a ) ) ) { + + // Serialize the form elements + jQuery.each( a, function() { + add( this.name, this.value ); + } ); + + } else { + + // If traditional, encode the "old" way (the way 1.3.2 or older + // did it), otherwise encode params recursively. + for ( prefix in a ) { + buildParams( prefix, a[ prefix ], traditional, add ); + } + } + + // Return the resulting serialization + return s.join( "&" ); +}; + +jQuery.fn.extend( { + serialize: function() { + return jQuery.param( this.serializeArray() ); + }, + serializeArray: function() { + return this.map( function() { + + // Can add propHook for "elements" to filter or add form elements + var elements = jQuery.prop( this, "elements" ); + return elements ? jQuery.makeArray( elements ) : this; + } ) + .filter( function() { + var type = this.type; + + // Use .is( ":disabled" ) so that fieldset[disabled] works + return this.name && !jQuery( this ).is( ":disabled" ) && + rsubmittable.test( this.nodeName ) && !rsubmitterTypes.test( type ) && + ( this.checked || !rcheckableType.test( type ) ); + } ) + .map( function( i, elem ) { + var val = jQuery( this ).val(); + + if ( val == null ) { + return null; + } + + if ( Array.isArray( val ) ) { + return jQuery.map( val, function( val ) { + return { name: elem.name, value: val.replace( rCRLF, "\r\n" ) }; + } ); + } + + return { name: elem.name, value: val.replace( rCRLF, "\r\n" ) }; + } ).get(); + } +} ); + + +var + r20 = /%20/g, + rhash = /#.*$/, + rantiCache = /([?&])_=[^&]*/, + rheaders = /^(.*?):[ \t]*([^\r\n]*)$/mg, + + // #7653, #8125, #8152: local protocol detection + rlocalProtocol = /^(?:about|app|app-storage|.+-extension|file|res|widget):$/, + rnoContent = /^(?:GET|HEAD)$/, + rprotocol = /^\/\//, + + /* Prefilters + * 1) They are useful to introduce custom dataTypes (see ajax/jsonp.js for an example) + * 2) These are called: + * - BEFORE asking for a transport + * - AFTER param serialization (s.data is a string if s.processData is true) + * 3) key is the dataType + * 4) the catchall symbol "*" can be used + * 5) execution will start with transport dataType and THEN continue down to "*" if needed + */ + prefilters = {}, + + /* Transports bindings + * 1) key is the dataType + * 2) the catchall symbol "*" can be used + * 3) selection will start with transport dataType and THEN go to "*" if needed + */ + transports = {}, + + // Avoid comment-prolog char sequence (#10098); must appease lint and evade compression + allTypes = "*/".concat( "*" ), + + // Anchor tag for parsing the document origin + originAnchor = document.createElement( "a" ); + originAnchor.href = location.href; + +// Base "constructor" for jQuery.ajaxPrefilter and jQuery.ajaxTransport +function addToPrefiltersOrTransports( structure ) { + + // dataTypeExpression is optional and defaults to "*" + return function( dataTypeExpression, func ) { + + if ( typeof dataTypeExpression !== "string" ) { + func = dataTypeExpression; + dataTypeExpression = "*"; + } + + var dataType, + i = 0, + dataTypes = dataTypeExpression.toLowerCase().match( rnothtmlwhite ) || []; + + if ( isFunction( func ) ) { + + // For each dataType in the dataTypeExpression + while ( ( dataType = dataTypes[ i++ ] ) ) { + + // Prepend if requested + if ( dataType[ 0 ] === "+" ) { + dataType = dataType.slice( 1 ) || "*"; + ( structure[ dataType ] = structure[ dataType ] || [] ).unshift( func ); + + // Otherwise append + } else { + ( structure[ dataType ] = structure[ dataType ] || [] ).push( func ); + } + } + } + }; +} + +// Base inspection function for prefilters and transports +function inspectPrefiltersOrTransports( structure, options, originalOptions, jqXHR ) { + + var inspected = {}, + seekingTransport = ( structure === transports ); + + function inspect( dataType ) { + var selected; + inspected[ dataType ] = true; + jQuery.each( structure[ dataType ] || [], function( _, prefilterOrFactory ) { + var dataTypeOrTransport = prefilterOrFactory( options, originalOptions, jqXHR ); + if ( typeof dataTypeOrTransport === "string" && + !seekingTransport && !inspected[ dataTypeOrTransport ] ) { + + options.dataTypes.unshift( dataTypeOrTransport ); + inspect( dataTypeOrTransport ); + return false; + } else if ( seekingTransport ) { + return !( selected = dataTypeOrTransport ); + } + } ); + return selected; + } + + return inspect( options.dataTypes[ 0 ] ) || !inspected[ "*" ] && inspect( "*" ); +} + +// A special extend for ajax options +// that takes "flat" options (not to be deep extended) +// Fixes #9887 +function ajaxExtend( target, src ) { + var key, deep, + flatOptions = jQuery.ajaxSettings.flatOptions || {}; + + for ( key in src ) { + if ( src[ key ] !== undefined ) { + ( flatOptions[ key ] ? target : ( deep || ( deep = {} ) ) )[ key ] = src[ key ]; + } + } + if ( deep ) { + jQuery.extend( true, target, deep ); + } + + return target; +} + +/* Handles responses to an ajax request: + * - finds the right dataType (mediates between content-type and expected dataType) + * - returns the corresponding response + */ +function ajaxHandleResponses( s, jqXHR, responses ) { + + var ct, type, finalDataType, firstDataType, + contents = s.contents, + dataTypes = s.dataTypes; + + // Remove auto dataType and get content-type in the process + while ( dataTypes[ 0 ] === "*" ) { + dataTypes.shift(); + if ( ct === undefined ) { + ct = s.mimeType || jqXHR.getResponseHeader( "Content-Type" ); + } + } + + // Check if we're dealing with a known content-type + if ( ct ) { + for ( type in contents ) { + if ( contents[ type ] && contents[ type ].test( ct ) ) { + dataTypes.unshift( type ); + break; + } + } + } + + // Check to see if we have a response for the expected dataType + if ( dataTypes[ 0 ] in responses ) { + finalDataType = dataTypes[ 0 ]; + } else { + + // Try convertible dataTypes + for ( type in responses ) { + if ( !dataTypes[ 0 ] || s.converters[ type + " " + dataTypes[ 0 ] ] ) { + finalDataType = type; + break; + } + if ( !firstDataType ) { + firstDataType = type; + } + } + + // Or just use first one + finalDataType = finalDataType || firstDataType; + } + + // If we found a dataType + // We add the dataType to the list if needed + // and return the corresponding response + if ( finalDataType ) { + if ( finalDataType !== dataTypes[ 0 ] ) { + dataTypes.unshift( finalDataType ); + } + return responses[ finalDataType ]; + } +} + +/* Chain conversions given the request and the original response + * Also sets the responseXXX fields on the jqXHR instance + */ +function ajaxConvert( s, response, jqXHR, isSuccess ) { + var conv2, current, conv, tmp, prev, + converters = {}, + + // Work with a copy of dataTypes in case we need to modify it for conversion + dataTypes = s.dataTypes.slice(); + + // Create converters map with lowercased keys + if ( dataTypes[ 1 ] ) { + for ( conv in s.converters ) { + converters[ conv.toLowerCase() ] = s.converters[ conv ]; + } + } + + current = dataTypes.shift(); + + // Convert to each sequential dataType + while ( current ) { + + if ( s.responseFields[ current ] ) { + jqXHR[ s.responseFields[ current ] ] = response; + } + + // Apply the dataFilter if provided + if ( !prev && isSuccess && s.dataFilter ) { + response = s.dataFilter( response, s.dataType ); + } + + prev = current; + current = dataTypes.shift(); + + if ( current ) { + + // There's only work to do if current dataType is non-auto + if ( current === "*" ) { + + current = prev; + + // Convert response if prev dataType is non-auto and differs from current + } else if ( prev !== "*" && prev !== current ) { + + // Seek a direct converter + conv = converters[ prev + " " + current ] || converters[ "* " + current ]; + + // If none found, seek a pair + if ( !conv ) { + for ( conv2 in converters ) { + + // If conv2 outputs current + tmp = conv2.split( " " ); + if ( tmp[ 1 ] === current ) { + + // If prev can be converted to accepted input + conv = converters[ prev + " " + tmp[ 0 ] ] || + converters[ "* " + tmp[ 0 ] ]; + if ( conv ) { + + // Condense equivalence converters + if ( conv === true ) { + conv = converters[ conv2 ]; + + // Otherwise, insert the intermediate dataType + } else if ( converters[ conv2 ] !== true ) { + current = tmp[ 0 ]; + dataTypes.unshift( tmp[ 1 ] ); + } + break; + } + } + } + } + + // Apply converter (if not an equivalence) + if ( conv !== true ) { + + // Unless errors are allowed to bubble, catch and return them + if ( conv && s.throws ) { + response = conv( response ); + } else { + try { + response = conv( response ); + } catch ( e ) { + return { + state: "parsererror", + error: conv ? e : "No conversion from " + prev + " to " + current + }; + } + } + } + } + } + } + + return { state: "success", data: response }; +} + +jQuery.extend( { + + // Counter for holding the number of active queries + active: 0, + + // Last-Modified header cache for next request + lastModified: {}, + etag: {}, + + ajaxSettings: { + url: location.href, + type: "GET", + isLocal: rlocalProtocol.test( location.protocol ), + global: true, + processData: true, + async: true, + contentType: "application/x-www-form-urlencoded; charset=UTF-8", + + /* + timeout: 0, + data: null, + dataType: null, + username: null, + password: null, + cache: null, + throws: false, + traditional: false, + headers: {}, + */ + + accepts: { + "*": allTypes, + text: "text/plain", + html: "text/html", + xml: "application/xml, text/xml", + json: "application/json, text/javascript" + }, + + contents: { + xml: /\bxml\b/, + html: /\bhtml/, + json: /\bjson\b/ + }, + + responseFields: { + xml: "responseXML", + text: "responseText", + json: "responseJSON" + }, + + // Data converters + // Keys separate source (or catchall "*") and destination types with a single space + converters: { + + // Convert anything to text + "* text": String, + + // Text to html (true = no transformation) + "text html": true, + + // Evaluate text as a json expression + "text json": JSON.parse, + + // Parse text as xml + "text xml": jQuery.parseXML + }, + + // For options that shouldn't be deep extended: + // you can add your own custom options here if + // and when you create one that shouldn't be + // deep extended (see ajaxExtend) + flatOptions: { + url: true, + context: true + } + }, + + // Creates a full fledged settings object into target + // with both ajaxSettings and settings fields. + // If target is omitted, writes into ajaxSettings. + ajaxSetup: function( target, settings ) { + return settings ? + + // Building a settings object + ajaxExtend( ajaxExtend( target, jQuery.ajaxSettings ), settings ) : + + // Extending ajaxSettings + ajaxExtend( jQuery.ajaxSettings, target ); + }, + + ajaxPrefilter: addToPrefiltersOrTransports( prefilters ), + ajaxTransport: addToPrefiltersOrTransports( transports ), + + // Main method + ajax: function( url, options ) { + + // If url is an object, simulate pre-1.5 signature + if ( typeof url === "object" ) { + options = url; + url = undefined; + } + + // Force options to be an object + options = options || {}; + + var transport, + + // URL without anti-cache param + cacheURL, + + // Response headers + responseHeadersString, + responseHeaders, + + // timeout handle + timeoutTimer, + + // Url cleanup var + urlAnchor, + + // Request state (becomes false upon send and true upon completion) + completed, + + // To know if global events are to be dispatched + fireGlobals, + + // Loop variable + i, + + // uncached part of the url + uncached, + + // Create the final options object + s = jQuery.ajaxSetup( {}, options ), + + // Callbacks context + callbackContext = s.context || s, + + // Context for global events is callbackContext if it is a DOM node or jQuery collection + globalEventContext = s.context && + ( callbackContext.nodeType || callbackContext.jquery ) ? + jQuery( callbackContext ) : + jQuery.event, + + // Deferreds + deferred = jQuery.Deferred(), + completeDeferred = jQuery.Callbacks( "once memory" ), + + // Status-dependent callbacks + statusCode = s.statusCode || {}, + + // Headers (they are sent all at once) + requestHeaders = {}, + requestHeadersNames = {}, + + // Default abort message + strAbort = "canceled", + + // Fake xhr + jqXHR = { + readyState: 0, + + // Builds headers hashtable if needed + getResponseHeader: function( key ) { + var match; + if ( completed ) { + if ( !responseHeaders ) { + responseHeaders = {}; + while ( ( match = rheaders.exec( responseHeadersString ) ) ) { + responseHeaders[ match[ 1 ].toLowerCase() + " " ] = + ( responseHeaders[ match[ 1 ].toLowerCase() + " " ] || [] ) + .concat( match[ 2 ] ); + } + } + match = responseHeaders[ key.toLowerCase() + " " ]; + } + return match == null ? null : match.join( ", " ); + }, + + // Raw string + getAllResponseHeaders: function() { + return completed ? responseHeadersString : null; + }, + + // Caches the header + setRequestHeader: function( name, value ) { + if ( completed == null ) { + name = requestHeadersNames[ name.toLowerCase() ] = + requestHeadersNames[ name.toLowerCase() ] || name; + requestHeaders[ name ] = value; + } + return this; + }, + + // Overrides response content-type header + overrideMimeType: function( type ) { + if ( completed == null ) { + s.mimeType = type; + } + return this; + }, + + // Status-dependent callbacks + statusCode: function( map ) { + var code; + if ( map ) { + if ( completed ) { + + // Execute the appropriate callbacks + jqXHR.always( map[ jqXHR.status ] ); + } else { + + // Lazy-add the new callbacks in a way that preserves old ones + for ( code in map ) { + statusCode[ code ] = [ statusCode[ code ], map[ code ] ]; + } + } + } + return this; + }, + + // Cancel the request + abort: function( statusText ) { + var finalText = statusText || strAbort; + if ( transport ) { + transport.abort( finalText ); + } + done( 0, finalText ); + return this; + } + }; + + // Attach deferreds + deferred.promise( jqXHR ); + + // Add protocol if not provided (prefilters might expect it) + // Handle falsy url in the settings object (#10093: consistency with old signature) + // We also use the url parameter if available + s.url = ( ( url || s.url || location.href ) + "" ) + .replace( rprotocol, location.protocol + "//" ); + + // Alias method option to type as per ticket #12004 + s.type = options.method || options.type || s.method || s.type; + + // Extract dataTypes list + s.dataTypes = ( s.dataType || "*" ).toLowerCase().match( rnothtmlwhite ) || [ "" ]; + + // A cross-domain request is in order when the origin doesn't match the current origin. + if ( s.crossDomain == null ) { + urlAnchor = document.createElement( "a" ); + + // Support: IE <=8 - 11, Edge 12 - 15 + // IE throws exception on accessing the href property if url is malformed, + // e.g. http://example.com:80x/ + try { + urlAnchor.href = s.url; + + // Support: IE <=8 - 11 only + // Anchor's host property isn't correctly set when s.url is relative + urlAnchor.href = urlAnchor.href; + s.crossDomain = originAnchor.protocol + "//" + originAnchor.host !== + urlAnchor.protocol + "//" + urlAnchor.host; + } catch ( e ) { + + // If there is an error parsing the URL, assume it is crossDomain, + // it can be rejected by the transport if it is invalid + s.crossDomain = true; + } + } + + // Convert data if not already a string + if ( s.data && s.processData && typeof s.data !== "string" ) { + s.data = jQuery.param( s.data, s.traditional ); + } + + // Apply prefilters + inspectPrefiltersOrTransports( prefilters, s, options, jqXHR ); + + // If request was aborted inside a prefilter, stop there + if ( completed ) { + return jqXHR; + } + + // We can fire global events as of now if asked to + // Don't fire events if jQuery.event is undefined in an AMD-usage scenario (#15118) + fireGlobals = jQuery.event && s.global; + + // Watch for a new set of requests + if ( fireGlobals && jQuery.active++ === 0 ) { + jQuery.event.trigger( "ajaxStart" ); + } + + // Uppercase the type + s.type = s.type.toUpperCase(); + + // Determine if request has content + s.hasContent = !rnoContent.test( s.type ); + + // Save the URL in case we're toying with the If-Modified-Since + // and/or If-None-Match header later on + // Remove hash to simplify url manipulation + cacheURL = s.url.replace( rhash, "" ); + + // More options handling for requests with no content + if ( !s.hasContent ) { + + // Remember the hash so we can put it back + uncached = s.url.slice( cacheURL.length ); + + // If data is available and should be processed, append data to url + if ( s.data && ( s.processData || typeof s.data === "string" ) ) { + cacheURL += ( rquery.test( cacheURL ) ? "&" : "?" ) + s.data; + + // #9682: remove data so that it's not used in an eventual retry + delete s.data; + } + + // Add or update anti-cache param if needed + if ( s.cache === false ) { + cacheURL = cacheURL.replace( rantiCache, "$1" ); + uncached = ( rquery.test( cacheURL ) ? "&" : "?" ) + "_=" + ( nonce++ ) + uncached; + } + + // Put hash and anti-cache on the URL that will be requested (gh-1732) + s.url = cacheURL + uncached; + + // Change '%20' to '+' if this is encoded form body content (gh-2658) + } else if ( s.data && s.processData && + ( s.contentType || "" ).indexOf( "application/x-www-form-urlencoded" ) === 0 ) { + s.data = s.data.replace( r20, "+" ); + } + + // Set the If-Modified-Since and/or If-None-Match header, if in ifModified mode. + if ( s.ifModified ) { + if ( jQuery.lastModified[ cacheURL ] ) { + jqXHR.setRequestHeader( "If-Modified-Since", jQuery.lastModified[ cacheURL ] ); + } + if ( jQuery.etag[ cacheURL ] ) { + jqXHR.setRequestHeader( "If-None-Match", jQuery.etag[ cacheURL ] ); + } + } + + // Set the correct header, if data is being sent + if ( s.data && s.hasContent && s.contentType !== false || options.contentType ) { + jqXHR.setRequestHeader( "Content-Type", s.contentType ); + } + + // Set the Accepts header for the server, depending on the dataType + jqXHR.setRequestHeader( + "Accept", + s.dataTypes[ 0 ] && s.accepts[ s.dataTypes[ 0 ] ] ? + s.accepts[ s.dataTypes[ 0 ] ] + + ( s.dataTypes[ 0 ] !== "*" ? ", " + allTypes + "; q=0.01" : "" ) : + s.accepts[ "*" ] + ); + + // Check for headers option + for ( i in s.headers ) { + jqXHR.setRequestHeader( i, s.headers[ i ] ); + } + + // Allow custom headers/mimetypes and early abort + if ( s.beforeSend && + ( s.beforeSend.call( callbackContext, jqXHR, s ) === false || completed ) ) { + + // Abort if not done already and return + return jqXHR.abort(); + } + + // Aborting is no longer a cancellation + strAbort = "abort"; + + // Install callbacks on deferreds + completeDeferred.add( s.complete ); + jqXHR.done( s.success ); + jqXHR.fail( s.error ); + + // Get transport + transport = inspectPrefiltersOrTransports( transports, s, options, jqXHR ); + + // If no transport, we auto-abort + if ( !transport ) { + done( -1, "No Transport" ); + } else { + jqXHR.readyState = 1; + + // Send global event + if ( fireGlobals ) { + globalEventContext.trigger( "ajaxSend", [ jqXHR, s ] ); + } + + // If request was aborted inside ajaxSend, stop there + if ( completed ) { + return jqXHR; + } + + // Timeout + if ( s.async && s.timeout > 0 ) { + timeoutTimer = window.setTimeout( function() { + jqXHR.abort( "timeout" ); + }, s.timeout ); + } + + try { + completed = false; + transport.send( requestHeaders, done ); + } catch ( e ) { + + // Rethrow post-completion exceptions + if ( completed ) { + throw e; + } + + // Propagate others as results + done( -1, e ); + } + } + + // Callback for when everything is done + function done( status, nativeStatusText, responses, headers ) { + var isSuccess, success, error, response, modified, + statusText = nativeStatusText; + + // Ignore repeat invocations + if ( completed ) { + return; + } + + completed = true; + + // Clear timeout if it exists + if ( timeoutTimer ) { + window.clearTimeout( timeoutTimer ); + } + + // Dereference transport for early garbage collection + // (no matter how long the jqXHR object will be used) + transport = undefined; + + // Cache response headers + responseHeadersString = headers || ""; + + // Set readyState + jqXHR.readyState = status > 0 ? 4 : 0; + + // Determine if successful + isSuccess = status >= 200 && status < 300 || status === 304; + + // Get response data + if ( responses ) { + response = ajaxHandleResponses( s, jqXHR, responses ); + } + + // Convert no matter what (that way responseXXX fields are always set) + response = ajaxConvert( s, response, jqXHR, isSuccess ); + + // If successful, handle type chaining + if ( isSuccess ) { + + // Set the If-Modified-Since and/or If-None-Match header, if in ifModified mode. + if ( s.ifModified ) { + modified = jqXHR.getResponseHeader( "Last-Modified" ); + if ( modified ) { + jQuery.lastModified[ cacheURL ] = modified; + } + modified = jqXHR.getResponseHeader( "etag" ); + if ( modified ) { + jQuery.etag[ cacheURL ] = modified; + } + } + + // if no content + if ( status === 204 || s.type === "HEAD" ) { + statusText = "nocontent"; + + // if not modified + } else if ( status === 304 ) { + statusText = "notmodified"; + + // If we have data, let's convert it + } else { + statusText = response.state; + success = response.data; + error = response.error; + isSuccess = !error; + } + } else { + + // Extract error from statusText and normalize for non-aborts + error = statusText; + if ( status || !statusText ) { + statusText = "error"; + if ( status < 0 ) { + status = 0; + } + } + } + + // Set data for the fake xhr object + jqXHR.status = status; + jqXHR.statusText = ( nativeStatusText || statusText ) + ""; + + // Success/Error + if ( isSuccess ) { + deferred.resolveWith( callbackContext, [ success, statusText, jqXHR ] ); + } else { + deferred.rejectWith( callbackContext, [ jqXHR, statusText, error ] ); + } + + // Status-dependent callbacks + jqXHR.statusCode( statusCode ); + statusCode = undefined; + + if ( fireGlobals ) { + globalEventContext.trigger( isSuccess ? "ajaxSuccess" : "ajaxError", + [ jqXHR, s, isSuccess ? success : error ] ); + } + + // Complete + completeDeferred.fireWith( callbackContext, [ jqXHR, statusText ] ); + + if ( fireGlobals ) { + globalEventContext.trigger( "ajaxComplete", [ jqXHR, s ] ); + + // Handle the global AJAX counter + if ( !( --jQuery.active ) ) { + jQuery.event.trigger( "ajaxStop" ); + } + } + } + + return jqXHR; + }, + + getJSON: function( url, data, callback ) { + return jQuery.get( url, data, callback, "json" ); + }, + + getScript: function( url, callback ) { + return jQuery.get( url, undefined, callback, "script" ); + } +} ); + +jQuery.each( [ "get", "post" ], function( i, method ) { + jQuery[ method ] = function( url, data, callback, type ) { + + // Shift arguments if data argument was omitted + if ( isFunction( data ) ) { + type = type || callback; + callback = data; + data = undefined; + } + + // The url can be an options object (which then must have .url) + return jQuery.ajax( jQuery.extend( { + url: url, + type: method, + dataType: type, + data: data, + success: callback + }, jQuery.isPlainObject( url ) && url ) ); + }; +} ); + + +jQuery._evalUrl = function( url, options ) { + return jQuery.ajax( { + url: url, + + // Make this explicit, since user can override this through ajaxSetup (#11264) + type: "GET", + dataType: "script", + cache: true, + async: false, + global: false, + + // Only evaluate the response if it is successful (gh-4126) + // dataFilter is not invoked for failure responses, so using it instead + // of the default converter is kludgy but it works. + converters: { + "text script": function() {} + }, + dataFilter: function( response ) { + jQuery.globalEval( response, options ); + } + } ); +}; + + +jQuery.fn.extend( { + wrapAll: function( html ) { + var wrap; + + if ( this[ 0 ] ) { + if ( isFunction( html ) ) { + html = html.call( this[ 0 ] ); + } + + // The elements to wrap the target around + wrap = jQuery( html, this[ 0 ].ownerDocument ).eq( 0 ).clone( true ); + + if ( this[ 0 ].parentNode ) { + wrap.insertBefore( this[ 0 ] ); + } + + wrap.map( function() { + var elem = this; + + while ( elem.firstElementChild ) { + elem = elem.firstElementChild; + } + + return elem; + } ).append( this ); + } + + return this; + }, + + wrapInner: function( html ) { + if ( isFunction( html ) ) { + return this.each( function( i ) { + jQuery( this ).wrapInner( html.call( this, i ) ); + } ); + } + + return this.each( function() { + var self = jQuery( this ), + contents = self.contents(); + + if ( contents.length ) { + contents.wrapAll( html ); + + } else { + self.append( html ); + } + } ); + }, + + wrap: function( html ) { + var htmlIsFunction = isFunction( html ); + + return this.each( function( i ) { + jQuery( this ).wrapAll( htmlIsFunction ? html.call( this, i ) : html ); + } ); + }, + + unwrap: function( selector ) { + this.parent( selector ).not( "body" ).each( function() { + jQuery( this ).replaceWith( this.childNodes ); + } ); + return this; + } +} ); + + +jQuery.expr.pseudos.hidden = function( elem ) { + return !jQuery.expr.pseudos.visible( elem ); +}; +jQuery.expr.pseudos.visible = function( elem ) { + return !!( elem.offsetWidth || elem.offsetHeight || elem.getClientRects().length ); +}; + + + + +jQuery.ajaxSettings.xhr = function() { + try { + return new window.XMLHttpRequest(); + } catch ( e ) {} +}; + +var xhrSuccessStatus = { + + // File protocol always yields status code 0, assume 200 + 0: 200, + + // Support: IE <=9 only + // #1450: sometimes IE returns 1223 when it should be 204 + 1223: 204 + }, + xhrSupported = jQuery.ajaxSettings.xhr(); + +support.cors = !!xhrSupported && ( "withCredentials" in xhrSupported ); +support.ajax = xhrSupported = !!xhrSupported; + +jQuery.ajaxTransport( function( options ) { + var callback, errorCallback; + + // Cross domain only allowed if supported through XMLHttpRequest + if ( support.cors || xhrSupported && !options.crossDomain ) { + return { + send: function( headers, complete ) { + var i, + xhr = options.xhr(); + + xhr.open( + options.type, + options.url, + options.async, + options.username, + options.password + ); + + // Apply custom fields if provided + if ( options.xhrFields ) { + for ( i in options.xhrFields ) { + xhr[ i ] = options.xhrFields[ i ]; + } + } + + // Override mime type if needed + if ( options.mimeType && xhr.overrideMimeType ) { + xhr.overrideMimeType( options.mimeType ); + } + + // X-Requested-With header + // For cross-domain requests, seeing as conditions for a preflight are + // akin to a jigsaw puzzle, we simply never set it to be sure. + // (it can always be set on a per-request basis or even using ajaxSetup) + // For same-domain requests, won't change header if already provided. + if ( !options.crossDomain && !headers[ "X-Requested-With" ] ) { + headers[ "X-Requested-With" ] = "XMLHttpRequest"; + } + + // Set headers + for ( i in headers ) { + xhr.setRequestHeader( i, headers[ i ] ); + } + + // Callback + callback = function( type ) { + return function() { + if ( callback ) { + callback = errorCallback = xhr.onload = + xhr.onerror = xhr.onabort = xhr.ontimeout = + xhr.onreadystatechange = null; + + if ( type === "abort" ) { + xhr.abort(); + } else if ( type === "error" ) { + + // Support: IE <=9 only + // On a manual native abort, IE9 throws + // errors on any property access that is not readyState + if ( typeof xhr.status !== "number" ) { + complete( 0, "error" ); + } else { + complete( + + // File: protocol always yields status 0; see #8605, #14207 + xhr.status, + xhr.statusText + ); + } + } else { + complete( + xhrSuccessStatus[ xhr.status ] || xhr.status, + xhr.statusText, + + // Support: IE <=9 only + // IE9 has no XHR2 but throws on binary (trac-11426) + // For XHR2 non-text, let the caller handle it (gh-2498) + ( xhr.responseType || "text" ) !== "text" || + typeof xhr.responseText !== "string" ? + { binary: xhr.response } : + { text: xhr.responseText }, + xhr.getAllResponseHeaders() + ); + } + } + }; + }; + + // Listen to events + xhr.onload = callback(); + errorCallback = xhr.onerror = xhr.ontimeout = callback( "error" ); + + // Support: IE 9 only + // Use onreadystatechange to replace onabort + // to handle uncaught aborts + if ( xhr.onabort !== undefined ) { + xhr.onabort = errorCallback; + } else { + xhr.onreadystatechange = function() { + + // Check readyState before timeout as it changes + if ( xhr.readyState === 4 ) { + + // Allow onerror to be called first, + // but that will not handle a native abort + // Also, save errorCallback to a variable + // as xhr.onerror cannot be accessed + window.setTimeout( function() { + if ( callback ) { + errorCallback(); + } + } ); + } + }; + } + + // Create the abort callback + callback = callback( "abort" ); + + try { + + // Do send the request (this may raise an exception) + xhr.send( options.hasContent && options.data || null ); + } catch ( e ) { + + // #14683: Only rethrow if this hasn't been notified as an error yet + if ( callback ) { + throw e; + } + } + }, + + abort: function() { + if ( callback ) { + callback(); + } + } + }; + } +} ); + + + + +// Prevent auto-execution of scripts when no explicit dataType was provided (See gh-2432) +jQuery.ajaxPrefilter( function( s ) { + if ( s.crossDomain ) { + s.contents.script = false; + } +} ); + +// Install script dataType +jQuery.ajaxSetup( { + accepts: { + script: "text/javascript, application/javascript, " + + "application/ecmascript, application/x-ecmascript" + }, + contents: { + script: /\b(?:java|ecma)script\b/ + }, + converters: { + "text script": function( text ) { + jQuery.globalEval( text ); + return text; + } + } +} ); + +// Handle cache's special case and crossDomain +jQuery.ajaxPrefilter( "script", function( s ) { + if ( s.cache === undefined ) { + s.cache = false; + } + if ( s.crossDomain ) { + s.type = "GET"; + } +} ); + +// Bind script tag hack transport +jQuery.ajaxTransport( "script", function( s ) { + + // This transport only deals with cross domain or forced-by-attrs requests + if ( s.crossDomain || s.scriptAttrs ) { + var script, callback; + return { + send: function( _, complete ) { + script = jQuery( " + + + + + + + + + + +
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ThermoPlotter is a toolkit used to simplify the analysis of data +produced by specialist materials science codes, centred around +thermoelectrics, but also useful for anything pertaining to electronic +and/ or phononic transport. ThermoPlotter is a Python library which +contains functions for data retrieval, manipulation and plotting, which +can be easily used with a little Python knowlege to generate a wide +array of high-quality plots in only a few lines of code. ThermoPlotter +also contains a suite of command-line tools which can retrieve specific +data, save derived properties and plot graphs in a single command.

+

Click on the image to go to the gallery!

+A phonon dispersion where widened bands show phonon scattering +
+

Installation

+

ThermoPlotter can easily be installed with git and pip:

+
git clone https://github.com/SMTG-UCL/ThermoPlotter.git
+cd ThermoPlotter
+pip install .
+
+
+

After installing, you may want to copy ThermoPlotter/tprc.yaml to +~/.config/tprc.yaml, if you want to set your own default axis +labels, unit conversions, default style sheets (two are provided), +other aesthetic alterations and more!

+
+

Mac

+

If installing on an m1 mac, you can’t currently pip install h5py, so a +longer process is required:

+
    +
  1. Install brew

  2. +
  3. Install hdf5 with brew

  4. +
  5. python3 -m pip install cython numpy

  6. +
  7. brew info hdf5 to retrieve the path to your hdf5 install

  8. +
  9. HDF5_DIR=YOUR_HDF5_PATH --no-build-isolation h5py

  10. +
  11. git clone https://github.com/SMTG-UCL/ThermoPlotter.git

  12. +
  13. cd ThermoPlotter

  14. +
  15. pip install --user -e .

  16. +
+

Using conda may circumvent this process.

+
+
+
+

Command Line Usage

+

ThermoPlotter uses click, which has an easily navigable structure +from the command-line, detailed in the tutorials.

+
+
+

Python Usage

+

ThermoPlotter is designed to have four main stages:

+
    +
  1. +
    Axes:

    Pick an axis layout from tp.axes.

    +
    +
    +
  2. +
  3. +
    Load:

    Use the functions is tp.data.load to load the relevant data.

    +
    +
    +
  4. +
  5. +
    Add:

    Use functions in tp.plot modules to add graphs to the axes.

    +
    +
    +
  6. +
  7. +
    Save:

    Use plt.savefig or equivalent to produce the figure.

    +
    +
    +
  8. +
+

As ThermoPlotter is dependent on matplotlib, each stage can be +substituted with bespoke code, e.g. using matplotlib.pyplot.subplots +or matplotlib.axes.Axes.scatter. These can still be supplemented +with ThermoPlotter helper functions, such as default labels which the +user can set in tp.settings, colourmap generators in +tp.plot.colour or legend helpers such as tp.axes.legend.alphabetise.

+

The best way to get a feel for ThermoPlotter is to see it in action: +Take a look at our examples and tutorials. Currently supported +codes are:

+ +

Current plotting modes are split into four areas.

+
    +
  • tp.plot.phonons contains plots along a high-symmetry path, +including phonon dispersions and plots which project other quantities +onto these paths in various ways.

  • +
  • tp.plot.frequency plots frequency on the x-axis, including density +of states (DoS), cumulative kappa, “waterfall” and density plots. +Each function has a main argument, which can be useful when +plotting multiple quantities on the same set of axes; and an +invert argument, which swaps the x and y axes to let you plot +DoS-style next to a tp.plot.phonons plot.

  • +
  • tp.plot.mfp contains a cumulative kappa against mean free path +plot.

  • +
  • tp.plot.heatmap contains a heatmap plotter, and wrappers which +format appropriately for ZT against temperature and doping +concentration; and one which plots the lattice thermal conductivity +required to reach a target ZT, again against temperature and doping.

  • +
+

A set of example scripts is provided in the tp/examples folder and +in our online examples, and there is documentation.

+
+
+

Contributing

+

We welcome any contributions, whether they be a feature request or a new +piece of code (or anything else). Adding options is inteded to be +straightforward; the modularity of the code means that each step is mostly +independent of the others.

+

Bugs and feature requests can be submitted to the issue tracker, +while contributions can be made using the fork and pull approach. +Contributions should include comprehensive docstrings, and where +appropriate examples, further documentation and tests are greatly +appreciated. Documentation uses the sphinx package, and can be built from +the docs directory with sphinx-build -b html src/ ..

+
+
+

Testing

+

Tests use the unittest package, and can be run from the test directory +with python3 -m unittest.

+
+
+

Contributors

+

Many thanks to all those who contributed code or ideas to ThermoPlotter! +Roughly chronologically, they are so far:

+
    +
  • Kieran B. Spooner

  • +
  • Maud Einhorn

  • +
  • David O. Scanlon

  • +
  • Daniel W. Davies

  • +
  • Bonan Zhu

  • +
  • Sean R. Kavanagh

  • +
  • Warda Rahim

  • +
  • Katarina Brlec

  • +
  • Joe Willis

  • +
+
+
+

License

+

ThermoPlotter is licensed under the GNU Affero General Public License v3 +(AGPLv3).

+
+
+

Requirements

+

ThermoPlotter uses the following open-source packages:

+ +
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/src/_build/html/modules.html b/docs/src/_build/html/modules.html new file mode 100644 index 0000000..a07d3c7 --- /dev/null +++ b/docs/src/_build/html/modules.html @@ -0,0 +1,174 @@ + + + + + + tp — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + + + + + + + \ No newline at end of file diff --git a/docs/src/_build/html/objects.inv b/docs/src/_build/html/objects.inv new file mode 100644 index 0000000..975fba5 Binary files /dev/null and b/docs/src/_build/html/objects.inv differ diff --git a/docs/src/_build/html/py-modindex.html b/docs/src/_build/html/py-modindex.html new file mode 100644 index 0000000..10e4944 --- /dev/null +++ b/docs/src/_build/html/py-modindex.html @@ -0,0 +1,130 @@ + + + + + + Python Module Index — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + + + +
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Python Module Index

+ +
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© Copyright 2021, Scanlon Materials Theory Group.

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Assists","Tutorials"],titleterms:{"00":10,"01":11,"02":12,"03":13,"04":14,"05":15,"06":16,"0x":17,"12":11,"15":[11,13],"20":[12,15],"22":13,"23":[12,13],"24":12,"27":[12,13],"28":12,"29":14,"32":14,"36":15,"38":14,"41":15,"44":14,"45":15,"48":14,"49":15,"51":[14,15],"54":15,"6":[11,12],"9":[11,12],"function":[4,15],assist:17,ax:[5,11,12,13,14,15],calcul:4,cli:[6,10],colour:8,command:2,compound:13,conducit:17,content:[4,5,6,7,8,9],contribut:2,contributor:2,customis:[12,16],data:7,extend:16,format:14,foundat:11,frequenc:8,fundament:10,galleri:1,heatmap:8,help:11,helper:15,indic:0,individu:12,instal:2,k:17,label:15,larg:5,lattic:17,layer:14,legend:[5,13,15],licens:2,line:[2,11,12,13,14,15],load:[7,11,12,14],locat:15,mac:2,merg:17,mfp:8,modul:[4,5,6,7,8,9],more:11,option:6,packag:[4,5,6,7,8,9,16],phonon:8,plot:[8,11,12,13,14],point:17,python:[2,11],refer:1,requir:2,resolv:15,run:7,save:[7,11],set:4,setup:9,small:5,submodul:[4,5,6,7,8,9],subpackag:4,tabl:0,target:17,test:2,thermal:17,thermoplott:[0,16],tick:15,tp:[3,4,5,6,7,8,9],tprc:16,tutori:[10,11,12,13,14,15,16,17,18],usag:2,util:[7,8],variabl:12,vasp:[9,17],weight:17,yaml:16,zero:17}}) \ No newline at end of file diff --git a/docs/src/_build/html/tp.axes.html b/docs/src/_build/html/tp.axes.html new file mode 100644 index 0000000..7cb67f7 --- /dev/null +++ b/docs/src/_build/html/tp.axes.html @@ -0,0 +1,147 @@ + + + + + + tp.axes package — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

tp.axes package

+
+

Submodules

+
+
+

tp.axes.small module

+
+
+

tp.axes.large module

+
+
+

tp.axes.legend module

+
+
+

Module contents

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/src/_build/html/tp.cli.html b/docs/src/_build/html/tp.cli.html new file mode 100644 index 0000000..37f7731 --- /dev/null +++ b/docs/src/_build/html/tp.cli.html @@ -0,0 +1,144 @@ + + + + + + tp.cli package — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

tp.cli package

+
+

Submodules

+
+
+

tp.cli.cli module

+
+
+

tp.cli.options module

+
+
+

Module contents

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/src/_build/html/tp.data.html b/docs/src/_build/html/tp.data.html new file mode 100644 index 0000000..66f0b63 --- /dev/null +++ b/docs/src/_build/html/tp.data.html @@ -0,0 +1,150 @@ + + + + + + tp.data package — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

tp.data package

+
+

Submodules

+
+
+

tp.data.load module

+
+
+

tp.data.utilities module

+
+
+

tp.data.run module

+
+
+

tp.data.save module

+
+
+

Module contents

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/src/_build/html/tp.html b/docs/src/_build/html/tp.html new file mode 100644 index 0000000..5d0c9d1 --- /dev/null +++ b/docs/src/_build/html/tp.html @@ -0,0 +1,339 @@ + + + + + + tp package — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

tp package

+ +
+

Submodules

+
+
+

tp.calculate module

+
+
+

tp.settings module

+

Settings and defaults.

+

This module sets the default style sheet, tick locators and axis labels; +as well as providing a means to automatically convert the units +presented and add abbreviations that can be used when loading data. +Custom defaults can be set by saving a copy of tprc.yaml (found in the +main ThermoPlotter directory) to ~/.config/tprc.yaml and editing +that.

+
+

Functions

+
+
+
style:

default style sheet.

+
+
large_style:

style sheet for large axes.

+
+
locator:

default tick locators.

+
+
to_tp:

convert names to tp conventions.

+
+
to_amset:

convert names to amset conventions.

+
+
to_boltztrap:

convert names to boltztrap conventions.

+
+
to_phono3py:

convert names to phono3py conventions.

+
+
conversions:

default unit conversions.

+
+
amset_conversions:

unit conversions.

+
+
boltztrap_conversions:

unit conversions.

+
+
phonopy_conversions:

unit conversions.

+
+
phono3py_conversions:

unit conversions.

+
+
units:

default units used.

+
+
dimensions:

dimensions of each variable.

+
+
boltztrap_dimensions:

updated dimensions for BoltzTraP.

+
+
labels:

default axis labels.

+
+
inverted_labels:

default labels for a dos-style axis.

+
+
large_labels:

default labels for a large axis.

+
+
long_labels:

list of long axis labels.

+
+
medium_labels:

list of slightly abbreviated axis labels.

+
+
short_labels:

list of fully contracted axis labels.

+
+
+
+
+
+tp.settings.amset_conversions()[source]
+

Get dictionary of unit conversions for amset to tp.

+
+ +
+
+tp.settings.boltztrap_conversions()[source]
+

Get dictionary of unit conversions for boltztrap to tp.

+
+ +
+
+tp.settings.inverted_labels()[source]
+

Get the default labels for inverted axes in tp.

+
+ +
+
+tp.settings.labels()[source]
+

Get the default labels for small axes in tp.

+
+ +
+
+tp.settings.locator()[source]
+

Get default locators.

+
+ +
+
+tp.settings.long_labels()[source]
+

Get a dictionary of long-form axis labels.

+
+ +
+
+tp.settings.phono3py_conversions()[source]
+

Get dictionary of unit conversions for phono3py to tp.

+
+ +
+
+tp.settings.phonopy_conversions()[source]
+

Get dictionary of unit conversions for phonopy to tp.

+
+ +
+
+tp.settings.short_labels()[source]
+

Get dictionary of short-form axis labels.

+
+ +
+
+tp.settings.to_amset()[source]
+

Get dictionary to translate to amset.

+
+ +
+
+tp.settings.to_boltztrap()[source]
+

Get dictionary to translate to boltztrap.

+
+ +
+
+tp.settings.to_phono3py()[source]
+

Get dictionary to convert to phono3py.

+
+ +
+
+tp.settings.to_tp()[source]
+

Get dictionary to translate to tp.

+
+ +
+
+tp.settings.units(use_tprc=True)[source]
+

Get dictionary of units of quantities used in tp.

+
+
Parameters
+

use_tprc (bool, optional) – read custom units from tprc.yaml if present. Default: True.

+
+
+
+ +
+
+
+

Module contents

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/src/_build/html/tp.plot.html b/docs/src/_build/html/tp.plot.html new file mode 100644 index 0000000..a37302d --- /dev/null +++ b/docs/src/_build/html/tp.plot.html @@ -0,0 +1,156 @@ + + + + + + tp.plot package — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

tp.plot package

+
+

Submodules

+
+
+

tp.plot.colour module

+
+
+

tp.plot.frequency module

+
+
+

tp.plot.heatmap module

+
+
+

tp.plot.mfp module

+
+
+

tp.plot.phonons module

+
+
+

tp.plot.utilities module

+
+
+

Module contents

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/src/_build/html/tp.setup.html b/docs/src/_build/html/tp.setup.html new file mode 100644 index 0000000..9b31fad --- /dev/null +++ b/docs/src/_build/html/tp.setup.html @@ -0,0 +1,139 @@ + + + + + + tp.setup package — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

tp.setup package

+
+

Submodules

+
+
+

tp.setup.vasp module

+
+
+

Module contents

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/src/_build/html/tutorial-00.html b/docs/src/_build/html/tutorial-00.html new file mode 100644 index 0000000..8b17fc8 --- /dev/null +++ b/docs/src/_build/html/tutorial-00.html @@ -0,0 +1,144 @@ + + + + + + Tutorial-00: CLI Fundamentals — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorial-00: CLI Fundamentals

+

The simplest way to use ThermoPlotter is via the command-line interface +(CLI). This is easily navigable due to its modular structure. To get +started, simply type tp into the command line, and a list of +modules will be returned along with short descriptions. Pick one and +type the full thing in, e.g. tp plot, to get a similar list of the +available functions. Then type in all three parts and --help to get +a detailed description of how to use the function, e.g. +tp plot avg-rates --help. Note -h is not a substitute for +--help.

+

Typically, you will need one or more data files, which are inputted +directly after the command, e.g. tp plot avg-rates mesh.h5. Then +there is a list of optional inputs for customisation. Options with a +slash, e.g. --total/--nototal are toggles, which can be appended +by themselves, while other options normally require something else +written afterwards, e.g. -n 1e19. If there is a list in square +brackets, the appended text must be from that list. Many options can +take multiple values, in which case the tag will need to be repeated: +-m '*' -m 'o'.

+

Later tutorials will mention if the CLI can be used instead, but will +focus on the python interface.

+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/src/_build/html/tutorial-01.html b/docs/src/_build/html/tutorial-01.html new file mode 100644 index 0000000..6094d33 --- /dev/null +++ b/docs/src/_build/html/tutorial-01.html @@ -0,0 +1,221 @@ + + + + + + Tutorial-01: Python Foundations — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorial-01: Python Foundations

+Phonon dispersion of ZnO. +

The most basic plots in ThermoPlotter consist of four commands:

+
+
    +
  1. axes

  2. +
  3. load

  4. +
  5. plot

  6. +
  7. save

  8. +
+
+

ThermoPlotter offers ways to do the first three (the last is trivial), +but each part can be replaced by your own code if you prefer.

+

The CLI version of this code is:

+
tp plot phonons ../data/zno/band.yaml
+
+
+

And the python version is:

+
 1#!/usr/bin/env python3
+ 2
+ 3import tp
+ 4
+ 5# Axes
+ 6fig, ax, _ = tp.axes.small.one()
+ 7
+ 8# Load
+ 9dispersion = tp.data.load.phonopy_dispersion('../data/zno/band.yaml')
+10
+11# Plot
+12tp.plot.phonons.add_dispersion(ax, dispersion)
+13
+14# Save
+15fig.savefig('tutorial-01.png')
+
+
+
+

Axes (line 6)

+

ThermoPlotter offers a number of pre-sized axes in the axes module. +Within, there is a large module, which provides presentation- +oriented figures, but these take relatively long to load so here we use +small, which is better for papers. The functions consist of the +number of primary axes, and a description where necessary. In this +case, we use the most basic one.

+

Every function returns three things:

+
+
    +
  1. figure: The whole plot area, used in step 4.

  2. +
  3. axes: Where the data goes, used in step 3.

  4. +
  5. add_legend: Adds a legend. We don’t use it here, so we’ve thrown it +away by assigning it to _. Giving it any name and not using it +has the same effect. Legends will be discussed in Tutorial-03.

  6. +
+
+

This command can easily be replaced with matplotlib.pyplot commands +such as figure and subfigs.

+
+
+

Load (line 9)

+

ThermoPlotter contains several data loading functions for different +inputs in the data.load module. At their most basic, these take a +file to read from, and return a dictionary of the data.

+

While you can load your own data, ThermoPlotter takes several steps to +ensure consistent format and units between codes and also with some +old versions of these codes; and with the plotting functions. It also +consistently applies custom unit conversions and provides metadata +including array shapes, units and data sources, so care should be +taken if this step is done manually.

+
+
+

Plot (line 12)

+

ThermoPlotter contains a number of plotting functions in the plot +module. At their most basic, they take a set of axes to plot on, and a +data dictionary to read from. All plot functions also take a number of +customisation option, including all the kwargs from the underlying +matplotlib function.

+

This stage can be replaced with ordinary matplotlib functions such +as ax.plot, which can be assisted by a number of ancillary +ThermoPlotter functions discussed in Tutorial-05.

+
+
+

Save (line 15)

+

Simply figure.savefig(name.extension).

+
+
+

More Help

+

ThermoPlotter has extensive docs. Docstrings are available throughout +the code itself, if you are using IPython or Jupyter and you can access +them by typing the command name followed by two question marks, and +IDEs normally have options too. If you are on the master branch, +they can also be found here.

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/src/_build/html/tutorial-02.html b/docs/src/_build/html/tutorial-02.html new file mode 100644 index 0000000..8fa936f --- /dev/null +++ b/docs/src/_build/html/tutorial-02.html @@ -0,0 +1,204 @@ + + + + + + Tutorial-02: Individual Customisation — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorial-02: Individual Customisation

+Finite bandwidth phonon dispersion of ZnO. +

In most cases, plotting scripts will be more complex than Tutorial-01. +Many functions require more inputs, and most users will want to +customise plots with colours and stuff.

+

The CLI version of this code is:

+
tp plot wideband ../data/zno/band.yaml ../data/zno/kappa-m404021.hdf5 --large -s dark_background -c '#000000' -c '#ff0000' --poscar ../data/zno/POSCAR
+
+
+

And the python version is:

+
 1#!/usr/bin/env python3
+ 2
+ 3import tp
+ 4
+ 5# Variables
+ 6pfile = '../data/zno/band.yaml'
+ 7kfile = '../data/zno/kappa-m404021.hdf5'
+ 8poscar = '../data/zno/POSCAR'
+ 9temperature = 300
+10
+11colour = ['#000000', '#ff0000']
+12
+13# You can ignore down to line 20!
+14from os import path
+15if not path.isfile(kfile) or (path.getsize(kfile) < 1024*1024*100):
+16    raise Exception('File not found, please use get-data.sh')
+17# Stop ignoring!
+18
+19# Axes
+20fig, ax, _ = tp.axes.large.one('dark_background')
+21
+22# Load
+23kdata = tp.data.load.phono3py(kfile, quantities='wideband')
+24pdata = tp.data.load.phonopy_dispersion(pfile)
+25
+26# Plot
+27tp.plot.phonons.add_wideband(ax, kdata, pdata, temperature=temperature,
+28                             colour=colour, poscar=poscar)
+29
+30# Save
+31fig.savefig('tutorial-02.png')
+
+
+
+

Variables (lines 6-9)

+

It’s handy to put variables you might want to edit at the top of the +script, and also tidy in the case of long paths like here, so all +future examples will be written this way.

+
+
+

Axes (line 20)

+

All axes can take a style sheet or list of style sheets as arguments. +matplotlib comes with many preinstalled, and you can also make your +own and put them in ~/.config/matplotlib/stylelib/. I’ve installed +a couple for you already. You can list them by importing pyplot +and typing print(plt.style.available) in Python.

+
+
+

Load (lines 23-24)

+

Several plot functions, including all of the projected phonon +dispersions such as this, require multiple data inputs, so multiple +load steps are required. Most load functions also take a quantities +argument, which tells them exactly what to load, and can be a list or a +space-delimited string. In this case, there is a shorthand, +wideband, which stands in for 'frequency gamma'.

+
+
+

Plot (lines 27-28)

+

Plot commands take a wide range of arguments, from the standard +matplotlib kwargs such as alpha (transparency) and calculation +conditions, such as temperature, to custom ThermoPlotter inputs, +like here where we’ve provided two colours (black and red respectively) +which ThermoPlotter can use to generate a custom colourmap. DoS plots +and all projected phonon plots also require a POSCAR file.

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/src/_build/html/tutorial-03.html b/docs/src/_build/html/tutorial-03.html new file mode 100644 index 0000000..2070a37 --- /dev/null +++ b/docs/src/_build/html/tutorial-03.html @@ -0,0 +1,209 @@ + + + + + + Tutorial-03: Compound Axes — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorial-03: Compound Axes

+Phonon dispersion and density of states of ZnO. +

Often, a good way to draw links between data is to position them +together. Here, the DoS shows which atoms affect which parts of the +phonon dispersion. ThermoPlotter offers a number of ways to streamline +comparing graphs, including compound axes and enhanced legend handling.

+

The CLI version of this code is:

+
tp plot phonons ../data/zno/band.yaml -c '#f0901f' --dos ../data/zno/projected_dos.dat --doscolour '#d46ef9' --doscolour '#7b8eff' --legend_title ZnO --location 2
+
+
+

And the python version is:

+
 1#!/usr/bin/env python3
+ 2
+ 3import tp
+ 4
+ 5pfile = '../data/zno/band.yaml'
+ 6dfile = '../data/zno/projected_dos.dat'
+ 7poscar = '../data/zno/POSCAR'
+ 8
+ 9colour = '#f0901f'
+10colours = {'Zn': '#d46ef9',
+11           'O':  '#7b8eff'}
+12location = 2
+13
+14# Axes
+15fig, ax, add_legend = tp.axes.small.one_dos()
+16
+17# Load
+18dispersion = tp.data.load.phonopy_dispersion(pfile)
+19dos = tp.data.load.phonopy_dos(dfile, poscar=poscar)
+20
+21# Plot
+22tp.plot.phonons.add_dispersion(ax[0], dispersion, colour=colour)
+23tp.plot.frequency.add_dos(ax[1], dos, colour=colours, invert=True, line=True)
+24
+25# Formatting
+26ax[1].set_ylim(ax[0].get_ylim())
+27add_legend(title='ZnO')
+28
+29# Save
+30fig.savefig('tutorial-03.png')
+
+
+
+

Axes (line 15)

+

Rather than discard the add_legend function, we now need to keep +it. We also a different axes function, one_dos, which contains a +standard set of axes and a small ancillary one for the DoS. As there +are multiple axes, ax is now a list of axes.

+
+
+

Plot (lines 22-23)

+

As ax is a list, we need to index it with [] to select which +one we want to plot on. The order is always the same as they appear on +the plot. As we want the DoS plot to share the frequency axes with the +dispersion, the invert argument is used. All plotting functions in +the frequency module have this argument. We also need to match the +axes together, which is done on line 26.

+

As an aside, in this case we have used a POSCAR to specify which atoms +are shown in the DoS, but this can also be specified manually with the +atoms argument. This takes a string of space-delimited items, which +are either atom names (e.g. Zn) or numbers corresponding to the +previous atom name. In this way, atoms in different environments can be +separated, or multiple unalike atoms can be plotted as one.

+
+
+

Legend (line 27)

+

add_legend places a legend at one of several pre-designed places, +depending on the axes function. The default is usually to the right of, +or above the axes, which could be specified by right or above +respectively, but it can also be placed inside a set of axes using +numbers, from left to right then top to bottom. Here, there is space in +the second (DoS) axes, so we have specified place 2. It also takes +most normal matplotlib legend arguments, such as title here. +For figures with more than one set of axes, the labels are consolidated +into one legend, with duplicates removed, which uses up the handles +and labels arguments, so in order to specify your own, you must set +custom=True (not necessary for single-axes figures). +tp.axes.legend.consolidate may also be useful for non-ThermoPlotter +endaevors, as will be discussed in Tutorial-05.

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/src/_build/html/tutorial-04.html b/docs/src/_build/html/tutorial-04.html new file mode 100644 index 0000000..b794b07 --- /dev/null +++ b/docs/src/_build/html/tutorial-04.html @@ -0,0 +1,239 @@ + + + + + + Tutorial-04: Layered Plots — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorial-04: Layered Plots

+Phonon dispersion convergence, density of states  and mean free path of BaSnO<sub>3</sub>. +

As well as plotting graphs on neighbouring axes, it can be informative +to plot them on the same axes to highlight links, for example how the +mean free paths of phonons in BaSnO<sub>3</sub> dip where Ba has a +strong contribution to the DoS, or how a phonon dispersion converges +with supercell size. Although this can start to make scripts more +complicated, and is not yet supported by the CLI, it is often worth the +effort.

+

The python version of this code is:

+
 1#!/usr/bin/env python3
+ 2
+ 3import tp
+ 4
+ 5scs = '222 333 444 555'.split()
+ 6pfiles = ['../data/basno3/band-{}.yaml'.format(s) for s in scs]
+ 7kfile = '../data/basno3/kappa-m363636.hdf5'
+ 8dfile = '../data/basno3/projected_dos.dat'
+ 9poscar = '../data/basno3/POSCAR'
+10
+11direction = 'avg'
+12temperature = 300
+13waterfall = 'mean_free_path'
+14quantities = ['waterfall', waterfall]
+15
+16colour = 'winter_r'
+17colours = {'Ba': '#ffcf06',
+18           'Sn': '#59c605',
+19           'O':  '#00b1f7'}
+20cmap = 'viridis'
+21
+22# You can ignore down to line 23!
+23from os import path
+24if not path.isfile(kfile) or (path.getsize(kfile) < 1024*1024*100):
+25    raise Exception('File not found, please use get-data.sh')
+26# Stop ignoring!
+27
+28# Axes
+29fig, ax, add_legend = tp.axes.small.two_h()
+30
+31# Load
+32dispersions = [tp.data.load.phonopy_dispersion(f) for f in pfiles]
+33kappa = tp.data.load.phono3py(kfile, quantities=quantities)
+34dos = tp.data.load.phonopy_dos(dfile, poscar=poscar)
+35
+36# Plot
+37tp.plot.phonons.add_multi(ax[0], dispersions, colour=colour, label=scs)
+38tp.plot.frequency.format_waterfall(ax[1], kappa, waterfall, direction=direction,
+39                                   temperature=temperature, invert=True)
+40tp.plot.frequency.add_dos(ax[1], dos, colour=colours, scale=True, main=False,
+41                          alpha=0.6, line=False, invert=True)
+42tp.plot.frequency.add_waterfall(ax[1], kappa, waterfall, colour=cmap,
+43                                direction=direction, temperature=temperature,
+44                                invert=True)
+45
+46# Formatting
+47
+48tp.plot.utilities.set_locators(ax[1], x='log', y='linear')
+49axlabels = tp.settings.labels()
+50ax[1].set_xlabel(axlabels['mean_free_path'])
+51ax[1].set_ylabel(axlabels['frequency'])
+52add_legend()
+53
+54# Save
+55fig.savefig('tutorial-04.png')
+
+
+
+

Axes (line 29)

+

Here we use two_h. h stands for horizontal, and there is a +corresponding vertical set of axes, two_v. They also come with +space for colourbars, by adding _colourbars to their names.

+
+
+

Load (line 32)

+

We need lists of files here, we’ve used list comprehensions to generate +the file names and load them, but you could also use something like:

+
from glob import glob
+pfiles = glob('band-*.yaml')
+
+
+

Although in that case, you would also need to define the labels.

+
+
+

Plot (lines 38-44)

+

add_dos and add_cumkappa have the arguments main and +scale, which enable them to be used on the same axes as plots with +other axis scales. main causes the axes ticks, labels and limits to +be set for the plot, so turning it off doesn’t interfere with the +current configuration. scale scales the data to the axes, rather +than the axes to the data, so everything is visible. If both main +and scale are set, the y-axis (or x, if invert) is scaled to +percent.

+

It can look better to have the waterfall plot above the DoS, but the +DoS should be scaled to the waterfall axes. Therefore, there is a +function, format_waterfall, which sets the scale without plotting +the waterfall plot. Running format_waterfall, then add_dos, +then add_waterfall solves this, however it doesn’t work properly if +line=True.

+
+
+

Formatting (lines 48-51)

+

Setting invert removes the y-axis labels and shortens the x-axis +one in anticipation of being a DoS-style set of axes, but this can be +reversed with some helper functions: set_locators sets the axis +scales and tick locators for each axis, and also has a DoS argument, +which removes the ticks and tick labels and the y axis label, while all +the default labels can be accessed with settings.labels. These will +be covered more in Tutorial-05.

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/src/_build/html/tutorial-05.html b/docs/src/_build/html/tutorial-05.html new file mode 100644 index 0000000..7940d95 --- /dev/null +++ b/docs/src/_build/html/tutorial-05.html @@ -0,0 +1,210 @@ + + + + + + Tutorial-05: Helper Functions — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorial-05: Helper Functions

+Electrical conductivity, Seebeck coefficient and lattice thermal conductivity of BaSnO\ :sub:`3` +

ThermoPlotter contains a number of helper functions that may be useful +even when not using the core functionality. We will cover several of +these here, however this particular example is also plottable via the +CLI:

+
tp plot transport ../data/basno3/transport_75x75x75.json -k ../data/basno3/kappa-m363636.hdf5 -q conductivity -q seebeck -q lattice_thermal_conductivity -n 1e18 -n 1e19 -n 1e20 -n 1e21 --tmin 0 --location 3
+
+
+

The full script is long and mostly irrelevant, but can be found here.

+
+

Axes (line 20)

+
plt.style.use('tp')
+
+
+

ThermoPlotter comes with two matplotlib styles, tp and +tp-large, for small and large axes respectively, which are +accessible any time using plt.style.use.

+
+
+

Resolve (lines 36 and 41)

+
tp.data.utilities.resolve(adata, q, direction=direction, doping=d)
+
+
+

tp.data.utilities.resolve resolves a data array by dependent +properties. As arguments, it takes a data dictionary, an array of the +names of the quantities to be resolved, and the dependent variable +values. This can be used easily with data loaded through ThermoPlotter, +but with some minor alterations, almost any data can be resolved.

+

Most ThermoPlotter data dictionaries come with a meta +subdictionary, which contains metadata including units, array shapes +and data source. For resolve to work, it needs a dimensions +subdictionary in meta, which should contain an array with the same +name as the variable to be resolved. This should contain the names of +the dependent variables in the order of the data dimensions, except +directions, which can be either 3 or 6. For example, +adata['meta']['dimensions']['seebeck'] == ['temperature', 'doping', 3, 3]. +The direction is represented by a 3x3 array. The other thing that is +needed is for the dependent variables to also be in the dictionary. +ThermoPlotter automatically loads dependent variables.

+

resolve does not interpolate, but rather rounds to the nearest data +point, which it saves to ['meta']['variable_name'], so you can be +sure what the data is. This is also useful in setting legend labels, as +on line 38.

+
+
+

Locators, Ticks and Labels (lines 45-49)

+
axlabels = tp.settings.labels()
+for i, q in enumerate([*quantities, q]):
+    ax[i].set_xlabel(axlabels['temperature'])
+    ax[i].set_ylabel(axlabels[q])
+    tp.plot.utilities.set_locators(ax[i], x='linear', y=scale[i])
+
+
+

There are several functions to aid in formatting axes. +tp.settings.labels, and its variations large_, long_, +medium_ and short_labels return a dictionary of axes labels +(more on these in 06-package-customisation). +tp.plot.utilities.set_locators sets the locators, if you provide a +set of axes and set x and y to either 'linear' or 'log' +as appropriate.

+
+
+

Legends (lines 51-54)

+
handles, labels = tp.axes.legend.consolidate(ax)
+ax[2].legend(loc='best', title=axlabels['doping'], handles=handles,
+             labels=labels)
+tp.axes.legend.alphabetise(ax, preset='roman', suffix=')', x=-0.12)
+
+
+

tp.axes.legend.consolidate consolidates the legends of a list of +axes into one, ensuring no duplicates, and returns the handles and +labels, which can then be passed to ax.legend.

+

Not exactly a legend, but tp.axes.legend.alphabetise adds labels +to the axes. preset``s are available for ``latin and greek +alphabetisation, and arabic and roman enumeration. +Capitalising the first letter (e.g. Greek) will capitalise the +labels where applicable. Fully custom labels can also be specified +using the labels argument, along with prefixes and +suffixes, and the position can be modified with x and y.

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/src/_build/html/tutorial-06.html b/docs/src/_build/html/tutorial-06.html new file mode 100644 index 0000000..b1b3f96 --- /dev/null +++ b/docs/src/_build/html/tutorial-06.html @@ -0,0 +1,176 @@ + + + + + + Tutorial-06: Package Customisation — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorial-06: Package Customisation

+

First we’ll look at the tprc.yaml, which can customise how +ThermoPlotter behaves, and then how you might expand it.

+
+

tprc.yaml

+

tprc.yaml is a configuration file which allows you to customise +many aspects of ThermoPlotter. A template is provided in the top +directory, but to use it it must be saved as ~/.config/tprc.yaml. +The file is basically a dictionary. If you prefer your own style sheet, +you can set it as default by setting style: yourstyle, and the same +for large_style, which will need a larger font size. To change the +number of ticks on an axis, you can change the locator, e.g. to get +a maximum of five major ticks, with 10 minor ticks each you would do:

+
locator:
+    major: 5
+    minor: 10
+
+
+

The quantity aliases, conversions, units and kwargs are all nested +dictionaries like the locators. The aliases are listed as:

+
to_xxx:
+    alias: xxx_name
+
+
+

If you add unit conversions, remember to update the units and labels +too! An example has been provided for converting from +S m-1 to S cm-1 here. +There are six labels dictionaries. long_, medium_ and +short_labels contain the actual labels of those lengths, while +labels, inverted_labels and large_labels point to which of +those you would like to default to for small, inverted and large axes, +respectively. For example, if you prefer to put a inverted DoSs in a +separate axes rather than a DoS axes, you may want to set +inverted_labels: long. Finally, there are the default kwargs +for each function, which are passed to the matplotlib plotting +function, such as plt.plot. These override defaults set in the +ThermoPlotter plotting function, but are overridden by arguments +specified by the user (in the Python inteface, extra arguments will be +passed on to the underlying matplotlib plotting function).

+
+
+

Extending ThermoPlotter

+

Due to its modular nature, extending ThermoPlotter should be relatively +easy. So long as it reads or writes data in the standard ThermoPlotter +format, a function can be added to a module without having to worry +about conflicts with the rest of the code. The exception are the +settings.py and tprc.yaml, which may need extra labels, kwargs, +etc. if a new function is added elsewhere. We welcome contributions!

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/src/_build/html/tutorial-0X.html b/docs/src/_build/html/tutorial-0X.html new file mode 100644 index 0000000..91c22c9 --- /dev/null +++ b/docs/src/_build/html/tutorial-0X.html @@ -0,0 +1,171 @@ + + + + + + Tutorial-0X: VASP Assists — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorial-0X: VASP Assists

+

Some of the calculations required to obtain the data to run e.g. AMSET +and Phono3py can be very expensive. To reduce that burden, there are a +few basic functions to make calculations more efficient, at least in +VASP.

+
+

Zero-Weighted k-points

+

AMSET and BoltzTraP require dense k-point grids to get accurate results. +Not all k-points are created equal, however, so we have provided a tool +to combine two KPOINTS files, the converged KPOINTS file which must be +weighted, and a second file of less equal k-points which can be zero- +weighted, to increase the population without costing so much as their +bretheren.

+
tp.setup.get_kpoint('weighted_KPOINTS', 'unweighted_KPOINTS')
+
+
+
tp gen kpoints -k weighted_KPOINTS -z unweighted_KPOINTS
+
+
+

When setting KPAR, unweighted k-points should not be considered. Our +KPAR generator suggests suitable KPAR values, ignoring the zero- +weighted k-points.

+
tp.setup.get_kpar('KPOINTS')
+
+
+
tp gen kpar-k KPOINTS
+
+
+
+
+

Target Lattice Thermal Conducitivity

+

While not related to VASP, here seems a good point to mention the +kappa-target plot, which shows what lattice thermal conductivity would +be required to achieve a specified ZT. If its too low, you may not want +to bother with the expensive third-order+ phonon caculations!

+
+
+

Merge

+

Bonus 2: tp.data.utilities.merge uses the tp metadata to combine +multiple data dictionaries, so one can obtain denser data for memory- +intensive calculations (such as AMSET) by running multiple times and +merging the data dictionaries before plotting.

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/src/_build/html/tutorials.html b/docs/src/_build/html/tutorials.html new file mode 100644 index 0000000..437ff05 --- /dev/null +++ b/docs/src/_build/html/tutorials.html @@ -0,0 +1,171 @@ + + + + + + Tutorials — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorials

+
+
+

Here we have compiled a series of tutorials hoping to introduce the +structure of tp (particularly tutorials 01-04), as well as more +specialised functions which may not be of interest to many users, but +may also be of more general use beyond the scope of this package +(mainly tutorials 05 and 06). We also have a number of examples of plot +types in the gallery.

+
+
Tutorial-00: CLI Fundamentals
    +
  • A brief tutorial on the command-line interface (CLI).

  • +
+
+
Tutorial-01: Python Foundations
    +
  • An introduction to the structure of ThermoPlotter when used as a +Python package.

  • +
+
+
Tutorial-02: Individual Customaisation
    +
  • Introduction to legends, abbreviations, customisation arguments and +cutom colourmaps.

  • +
+
+
Tutorial-03: Compound Axes
    +
  • Demonstration of more complex axes formats and arguments and +functions to facilitate this.

  • +
+
+
Tutorial-04: Layered Plots
    +
  • An example of how disparate dataset can share the same axes.

  • +
+
+
Tutorial-05: Helper Functions
    +
  • Examples of ancillary functions that can help tp and non-tp scripts +parse data and format plots.

  • +
+
+
Tutorial-06: Package Customisation
    +
  • Information on the tprc.yaml, which lets you customise default +units, labels and styles; and a note on expanding ThermoPlotter.

  • +
+
+
Tutorial-0X: VASP Assists
    +
  • A selection of scripts to help get the most out of VASP calculations, +and some extras.

  • +
+
+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/src/_static/alabaster.css b/docs/src/_static/alabaster.css index 000a482..df25ad4 100644 --- a/docs/src/_static/alabaster.css +++ b/docs/src/_static/alabaster.css @@ -1,701 +1,701 @@ -@import url("basic.css"); - -/* -- page layout ----------------------------------------------------------- */ - -body { - font-family: Georgia, serif; - font-size: 17px; - background-color: #fff; - color: #000; - margin: 0; - padding: 0; -} - - -div.document { - width: 1040px; - margin: 30px auto 0 auto; -} - -div.documentwrapper { - float: left; - width: 100%; -} - -div.bodywrapper { - margin: 0 0 0 240px; -} - -div.sphinxsidebar { - width: 240px; - font-size: 14px; - line-height: 1.5; -} - -hr { - border: 1px solid #B1B4B6; -} - -div.body { - background-color: #fff; - color: #3E4349; - padding: 0 30px 0 30px; -} - -div.body > .section { - text-align: left; -} - -div.footer { - width: 1040px; - margin: 20px auto 30px auto; - font-size: 14px; - color: #888; - text-align: right; -} - -div.footer a { - color: #888; -} - -p.caption { - font-family: inherit; - font-size: inherit; -} - - -div.relations { - display: none; -} - - -div.sphinxsidebar a { - color: #444; - text-decoration: none; - border-bottom: 1px dotted #999; -} - -div.sphinxsidebar a:hover { - border-bottom: 1px solid #999; -} - -div.sphinxsidebarwrapper { - padding: 18px 10px; -} - -div.sphinxsidebarwrapper p.logo { - padding: 0; - margin: -10px 0 0 0px; - text-align: center; -} - -div.sphinxsidebarwrapper h1.logo { - margin-top: -10px; - text-align: center; - margin-bottom: 5px; - text-align: left; -} - -div.sphinxsidebarwrapper h1.logo-name { - margin-top: 0px; -} - -div.sphinxsidebarwrapper p.blurb { - margin-top: 0; - font-style: normal; -} - -div.sphinxsidebar h3, -div.sphinxsidebar h4 { - font-family: Georgia, serif; - color: #444; - font-size: 24px; - font-weight: normal; - margin: 0 0 5px 0; - padding: 0; -} - -div.sphinxsidebar h4 { - font-size: 20px; -} - -div.sphinxsidebar h3 a { - color: #444; -} - -div.sphinxsidebar p.logo a, -div.sphinxsidebar h3 a, -div.sphinxsidebar p.logo a:hover, -div.sphinxsidebar h3 a:hover { - border: none; -} - -div.sphinxsidebar p { - color: #555; - margin: 10px 0; -} - -div.sphinxsidebar ul { - margin: 10px 0; - padding: 0; - color: #000; -} - -div.sphinxsidebar ul li.toctree-l1 > a { - font-size: 120%; -} - -div.sphinxsidebar ul li.toctree-l2 > a { - font-size: 110%; -} - -div.sphinxsidebar input { - border: 1px solid #CCC; - font-family: Georgia, serif; - font-size: 1em; -} - -div.sphinxsidebar hr { - border: none; - height: 1px; - color: #AAA; - background: #AAA; - - text-align: left; - margin-left: 0; - width: 50%; -} - -div.sphinxsidebar .badge { - border-bottom: none; -} - -div.sphinxsidebar .badge:hover { - border-bottom: none; -} - -/* To address an issue with donation coming after search */ -div.sphinxsidebar h3.donation { - margin-top: 10px; -} - -/* -- body styles ----------------------------------------------------------- */ - -a { - color: #004B6B; - text-decoration: underline; -} - -a:hover { - color: #6D4100; - text-decoration: underline; -} - -div.body h1, -div.body h2, -div.body h3, -div.body h4, -div.body h5, -div.body h6 { - font-family: Georgia, serif; - font-weight: normal; - margin: 30px 0px 10px 0px; - padding: 0; -} - -div.body h1 { margin-top: 0; padding-top: 0; font-size: 240%; } -div.body h2 { font-size: 180%; } -div.body h3 { font-size: 150%; } -div.body h4 { font-size: 130%; } -div.body h5 { font-size: 100%; } -div.body h6 { font-size: 100%; } - -a.headerlink { - color: #DDD; - padding: 0 4px; - text-decoration: none; -} - -a.headerlink:hover { - color: #444; - background: #EAEAEA; -} - -div.body p, div.body dd, div.body li { - line-height: 1.4em; -} - -div.admonition { - margin: 20px 0px; - padding: 10px 30px; - background-color: #EEE; - border: 1px solid #CCC; -} - -div.admonition tt.xref, div.admonition code.xref, div.admonition a tt { - background-color: #FBFBFB; - border-bottom: 1px solid #fafafa; -} - -div.admonition p.admonition-title { - font-family: Georgia, serif; - font-weight: normal; - font-size: 24px; - margin: 0 0 10px 0; - padding: 0; - line-height: 1; -} - -div.admonition p.last { - margin-bottom: 0; -} - -div.highlight { - background-color: #fff; -} - -dt:target, .highlight { - background: #FAF3E8; -} - -div.warning { - background-color: #FCC; - border: 1px solid #FAA; -} - -div.danger { - background-color: #FCC; - border: 1px solid #FAA; - -moz-box-shadow: 2px 2px 4px #D52C2C; - -webkit-box-shadow: 2px 2px 4px #D52C2C; - box-shadow: 2px 2px 4px #D52C2C; -} - -div.error { - background-color: #FCC; - border: 1px solid #FAA; - -moz-box-shadow: 2px 2px 4px #D52C2C; - -webkit-box-shadow: 2px 2px 4px #D52C2C; - box-shadow: 2px 2px 4px #D52C2C; -} - -div.caution { - background-color: #FCC; - border: 1px solid #FAA; -} - -div.attention { - background-color: #FCC; - border: 1px solid #FAA; -} - -div.important { - background-color: #EEE; - border: 1px solid #CCC; -} - -div.note { - background-color: #EEE; - border: 1px solid #CCC; -} - -div.tip { - background-color: #EEE; - border: 1px solid #CCC; -} - -div.hint { - background-color: #EEE; - border: 1px solid #CCC; -} - -div.seealso { - background-color: #EEE; - border: 1px solid #CCC; -} - -div.topic { - background-color: #EEE; -} - -p.admonition-title { - display: inline; -} - -p.admonition-title:after { - content: ":"; -} - -pre, tt, code { - font-family: 'Consolas', 'Menlo', 'DejaVu Sans Mono', 'Bitstream Vera Sans Mono', monospace; - font-size: 0.9em; -} - -.hll { - background-color: #FFC; - margin: 0 -12px; - padding: 0 12px; - display: block; -} - -img.screenshot { -} - -tt.descname, tt.descclassname, code.descname, code.descclassname { - font-size: 0.95em; -} - -tt.descname, code.descname { - padding-right: 0.08em; -} - -img.screenshot { - -moz-box-shadow: 2px 2px 4px #EEE; - -webkit-box-shadow: 2px 2px 4px #EEE; - box-shadow: 2px 2px 4px #EEE; -} - -table.docutils { - border: 1px solid #888; - -moz-box-shadow: 2px 2px 4px #EEE; - -webkit-box-shadow: 2px 2px 4px #EEE; - box-shadow: 2px 2px 4px #EEE; -} - -table.docutils td, table.docutils th { - border: 1px solid #888; - padding: 0.25em 0.7em; -} - -table.field-list, table.footnote { - border: none; - -moz-box-shadow: none; - -webkit-box-shadow: none; - box-shadow: none; -} - -table.footnote { - margin: 15px 0; - width: 100%; - border: 1px solid #EEE; - background: #FDFDFD; - font-size: 0.9em; -} - -table.footnote + table.footnote { - margin-top: -15px; - border-top: none; -} - -table.field-list th { - padding: 0 0.8em 0 0; -} - -table.field-list td { - padding: 0; -} - -table.field-list p { - margin-bottom: 0.8em; -} - -/* Cloned from - * https://github.com/sphinx-doc/sphinx/commit/ef60dbfce09286b20b7385333d63a60321784e68 - */ -.field-name { - -moz-hyphens: manual; - -ms-hyphens: manual; - -webkit-hyphens: manual; - hyphens: manual; -} - -table.footnote td.label { - width: .1px; - padding: 0.3em 0 0.3em 0.5em; -} - -table.footnote td { - padding: 0.3em 0.5em; -} - -dl { - margin: 0; - padding: 0; -} - -dl dd { - margin-left: 30px; -} - -blockquote { - margin: 0 0 0 30px; - padding: 0; -} - -ul, ol { - /* Matches the 30px from the narrow-screen "li > ul" selector below */ - margin: 10px 0 10px 30px; - padding: 0; -} - -pre { - background: #EEE; - padding: 7px 30px; - margin: 15px 0px; - line-height: 1.3em; -} - -div.viewcode-block:target { - background: #ffd; -} - -dl pre, blockquote pre, li pre { - margin-left: 0; - padding-left: 30px; -} - -tt, code { - background-color: #ecf0f3; - color: #222; - /* padding: 1px 2px; */ -} - -tt.xref, code.xref, a tt { - background-color: #FBFBFB; - border-bottom: 1px solid #fff; -} - -a.reference { - text-decoration: none; - border-bottom: 1px dotted #004B6B; -} - -/* Don't put an underline on images */ -a.image-reference, a.image-reference:hover { - border-bottom: none; -} - -a.reference:hover { - border-bottom: 1px solid #6D4100; -} - -a.footnote-reference { - text-decoration: none; - font-size: 0.7em; - vertical-align: top; - border-bottom: 1px dotted #004B6B; -} - -a.footnote-reference:hover { - border-bottom: 1px solid #6D4100; -} - -a:hover tt, a:hover code { - background: #EEE; -} - - -@media screen and (max-width: 870px) { - - div.sphinxsidebar { - display: none; - } - - div.document { - width: 100%; - - } - - div.documentwrapper { - margin-left: 0; - margin-top: 0; - margin-right: 0; - margin-bottom: 0; - } - - div.bodywrapper { - margin-top: 0; - margin-right: 0; - margin-bottom: 0; - margin-left: 0; - } - - ul { - margin-left: 0; - } - - li > ul { - /* Matches the 30px from the "ul, ol" selector above */ - margin-left: 30px; - } - - .document { - width: auto; - } - - .footer { - width: auto; - } - - .bodywrapper { - margin: 0; - } - - .footer { - width: auto; - } - - .github { - display: none; - } - - - -} - - - -@media screen and (max-width: 875px) { - - body { - margin: 0; - padding: 20px 30px; - } - - div.documentwrapper { - float: none; - background: #fff; - } - - div.sphinxsidebar { - display: block; - float: none; - width: 102.5%; - margin: 50px -30px -20px -30px; - padding: 10px 20px; - background: #333; - color: #FFF; - } - - div.sphinxsidebar h3, div.sphinxsidebar h4, div.sphinxsidebar p, - div.sphinxsidebar h3 a { - color: #fff; - } - - div.sphinxsidebar a { - color: #AAA; - } - - div.sphinxsidebar p.logo { - display: none; - } - - div.document { - width: 100%; - margin: 0; - } - - div.footer { - display: none; - } - - div.bodywrapper { - margin: 0; - } - - div.body { - min-height: 0; - padding: 0; - } - - .rtd_doc_footer { - display: none; - } - - .document { - width: auto; - } - - .footer { - width: auto; - } - - .footer { - width: auto; - } - - .github { - display: none; - } -} - - -/* misc. */ - -.revsys-inline { - display: none!important; -} - -/* Make nested-list/multi-paragraph items look better in Releases changelog - * pages. Without this, docutils' magical list fuckery causes inconsistent - * formatting between different release sub-lists. - */ -div#changelog > div.section > ul > li > p:only-child { - margin-bottom: 0; -} - -/* Hide fugly table cell borders in ..bibliography:: directive output */ -table.docutils.citation, table.docutils.citation td, table.docutils.citation th { - border: none; - /* Below needed in some edge cases; if not applied, bottom shadows appear */ - -moz-box-shadow: none; - -webkit-box-shadow: none; - box-shadow: none; -} - - -/* relbar */ - -.related { - line-height: 30px; - width: 100%; - font-size: 0.9rem; -} - -.related.top { - border-bottom: 1px solid #EEE; - margin-bottom: 20px; -} - -.related.bottom { - border-top: 1px solid #EEE; -} - -.related ul { - padding: 0; - margin: 0; - list-style: none; -} - -.related li { - display: inline; -} - -nav#rellinks { - float: right; -} - -nav#rellinks li+li:before { - content: "|"; -} - -nav#breadcrumbs li+li:before { - content: "\00BB"; -} - -/* Hide certain items when printing */ -@media print { - div.related { - display: none; - } +@import url("basic.css"); + +/* -- page layout ----------------------------------------------------------- */ + +body { + font-family: Georgia, serif; + font-size: 17px; + background-color: #fff; + color: #000; + margin: 0; + padding: 0; +} + + +div.document { + width: 1040px; + margin: 30px auto 0 auto; +} + +div.documentwrapper { + float: left; + width: 100%; +} + +div.bodywrapper { + margin: 0 0 0 240px; +} + +div.sphinxsidebar { + width: 240px; + font-size: 14px; + line-height: 1.5; +} + +hr { + border: 1px solid #B1B4B6; +} + +div.body { + background-color: #fff; + color: #3E4349; + padding: 0 30px 0 30px; +} + +div.body > .section { + text-align: left; +} + +div.footer { + width: 1040px; + margin: 20px auto 30px auto; + font-size: 14px; + color: #888; + text-align: right; +} + +div.footer a { + color: #888; +} + +p.caption { + font-family: inherit; + font-size: inherit; +} + + +div.relations { + display: none; +} + + +div.sphinxsidebar a { + color: #444; + text-decoration: none; + border-bottom: 1px dotted #999; +} + +div.sphinxsidebar a:hover { + border-bottom: 1px solid #999; +} + +div.sphinxsidebarwrapper { + padding: 18px 10px; +} + +div.sphinxsidebarwrapper p.logo { + padding: 0; + margin: -10px 0 0 0px; + text-align: center; +} + +div.sphinxsidebarwrapper h1.logo { + margin-top: -10px; + text-align: center; + margin-bottom: 5px; + text-align: left; +} + +div.sphinxsidebarwrapper h1.logo-name { + margin-top: 0px; +} + +div.sphinxsidebarwrapper p.blurb { + margin-top: 0; + font-style: normal; +} + +div.sphinxsidebar h3, +div.sphinxsidebar h4 { + font-family: Georgia, serif; + color: #444; + font-size: 24px; + font-weight: normal; + margin: 0 0 5px 0; + padding: 0; +} + +div.sphinxsidebar h4 { + font-size: 20px; +} + +div.sphinxsidebar h3 a { + color: #444; +} + +div.sphinxsidebar p.logo a, +div.sphinxsidebar h3 a, +div.sphinxsidebar p.logo a:hover, +div.sphinxsidebar h3 a:hover { + border: none; +} + +div.sphinxsidebar p { + color: #555; + margin: 10px 0; +} + +div.sphinxsidebar ul { + margin: 10px 0; + padding: 0; + color: #000; +} + +div.sphinxsidebar ul li.toctree-l1 > a { + font-size: 120%; +} + +div.sphinxsidebar ul li.toctree-l2 > a { + font-size: 110%; +} + +div.sphinxsidebar input { + border: 1px solid #CCC; + font-family: Georgia, serif; + font-size: 1em; +} + +div.sphinxsidebar hr { + border: none; + height: 1px; + color: #AAA; + background: #AAA; + + text-align: left; + margin-left: 0; + width: 50%; +} + +div.sphinxsidebar .badge { + border-bottom: none; +} + +div.sphinxsidebar .badge:hover { + border-bottom: none; +} + +/* To address an issue with donation coming after search */ +div.sphinxsidebar h3.donation { + margin-top: 10px; +} + +/* -- body styles ----------------------------------------------------------- */ + +a { + color: #004B6B; + text-decoration: underline; +} + +a:hover { + color: #6D4100; + text-decoration: underline; +} + +div.body h1, +div.body h2, +div.body h3, +div.body h4, +div.body h5, +div.body h6 { + font-family: Georgia, serif; + font-weight: normal; + margin: 30px 0px 10px 0px; + padding: 0; +} + +div.body h1 { margin-top: 0; padding-top: 0; font-size: 240%; } +div.body h2 { font-size: 180%; } +div.body h3 { font-size: 150%; } +div.body h4 { font-size: 130%; } +div.body h5 { font-size: 100%; } +div.body h6 { font-size: 100%; } + +a.headerlink { + color: #DDD; + padding: 0 4px; + text-decoration: none; +} + +a.headerlink:hover { + color: #444; + background: #EAEAEA; +} + +div.body p, div.body dd, div.body li { + line-height: 1.4em; +} + +div.admonition { + margin: 20px 0px; + padding: 10px 30px; + background-color: #EEE; + border: 1px solid #CCC; +} + +div.admonition tt.xref, div.admonition code.xref, div.admonition a tt { + background-color: #FBFBFB; + border-bottom: 1px solid #fafafa; +} + +div.admonition p.admonition-title { + font-family: Georgia, serif; + font-weight: normal; + font-size: 24px; + margin: 0 0 10px 0; + padding: 0; + line-height: 1; +} + +div.admonition p.last { + margin-bottom: 0; +} + +div.highlight { + background-color: #fff; +} + +dt:target, .highlight { + background: #FAF3E8; +} + +div.warning { + background-color: #FCC; + border: 1px solid #FAA; +} + +div.danger { + background-color: #FCC; + border: 1px solid #FAA; + -moz-box-shadow: 2px 2px 4px #D52C2C; + -webkit-box-shadow: 2px 2px 4px #D52C2C; + box-shadow: 2px 2px 4px #D52C2C; +} + +div.error { + background-color: #FCC; + border: 1px solid #FAA; + -moz-box-shadow: 2px 2px 4px #D52C2C; + -webkit-box-shadow: 2px 2px 4px #D52C2C; + box-shadow: 2px 2px 4px #D52C2C; +} + +div.caution { + background-color: #FCC; + border: 1px solid #FAA; +} + +div.attention { + background-color: #FCC; + border: 1px solid #FAA; +} + +div.important { + background-color: #EEE; + border: 1px solid #CCC; +} + +div.note { + background-color: #EEE; + border: 1px solid #CCC; +} + +div.tip { + background-color: #EEE; + border: 1px solid #CCC; +} + +div.hint { + background-color: #EEE; + border: 1px solid #CCC; +} + +div.seealso { + background-color: #EEE; + border: 1px solid #CCC; +} + +div.topic { + background-color: #EEE; +} + +p.admonition-title { + display: inline; +} + +p.admonition-title:after { + content: ":"; +} + +pre, tt, code { + font-family: 'Consolas', 'Menlo', 'DejaVu Sans Mono', 'Bitstream Vera Sans Mono', monospace; + font-size: 0.9em; +} + +.hll { + background-color: #FFC; + margin: 0 -12px; + padding: 0 12px; + display: block; +} + +img.screenshot { +} + +tt.descname, tt.descclassname, code.descname, code.descclassname { + font-size: 0.95em; +} + +tt.descname, code.descname { + padding-right: 0.08em; +} + +img.screenshot { + -moz-box-shadow: 2px 2px 4px #EEE; + -webkit-box-shadow: 2px 2px 4px #EEE; + box-shadow: 2px 2px 4px #EEE; +} + +table.docutils { + border: 1px solid #888; + -moz-box-shadow: 2px 2px 4px #EEE; + -webkit-box-shadow: 2px 2px 4px #EEE; + box-shadow: 2px 2px 4px #EEE; +} + +table.docutils td, table.docutils th { + border: 1px solid #888; + padding: 0.25em 0.7em; +} + +table.field-list, table.footnote { + border: none; + -moz-box-shadow: none; + -webkit-box-shadow: none; + box-shadow: none; +} + +table.footnote { + margin: 15px 0; + width: 100%; + border: 1px solid #EEE; + background: #FDFDFD; + font-size: 0.9em; +} + +table.footnote + table.footnote { + margin-top: -15px; + border-top: none; +} + +table.field-list th { + padding: 0 0.8em 0 0; +} + +table.field-list td { + padding: 0; +} + +table.field-list p { + margin-bottom: 0.8em; +} + +/* Cloned from + * https://github.com/sphinx-doc/sphinx/commit/ef60dbfce09286b20b7385333d63a60321784e68 + */ +.field-name { + -moz-hyphens: manual; + -ms-hyphens: manual; + -webkit-hyphens: manual; + hyphens: manual; +} + +table.footnote td.label { + width: .1px; + padding: 0.3em 0 0.3em 0.5em; +} + +table.footnote td { + padding: 0.3em 0.5em; +} + +dl { + margin: 0; + padding: 0; +} + +dl dd { + margin-left: 30px; +} + +blockquote { + margin: 0 0 0 30px; + padding: 0; +} + +ul, ol { + /* Matches the 30px from the narrow-screen "li > ul" selector below */ + margin: 10px 0 10px 30px; + padding: 0; +} + +pre { + background: #EEE; + padding: 7px 30px; + margin: 15px 0px; + line-height: 1.3em; +} + +div.viewcode-block:target { + background: #ffd; +} + +dl pre, blockquote pre, li pre { + margin-left: 0; + padding-left: 30px; +} + +tt, code { + background-color: #ecf0f3; + color: #222; + /* padding: 1px 2px; */ +} + +tt.xref, code.xref, a tt { + background-color: #FBFBFB; + border-bottom: 1px solid #fff; +} + +a.reference { + text-decoration: none; + border-bottom: 1px dotted #004B6B; +} + +/* Don't put an underline on images */ +a.image-reference, a.image-reference:hover { + border-bottom: none; +} + +a.reference:hover { + border-bottom: 1px solid #6D4100; +} + +a.footnote-reference { + text-decoration: none; + font-size: 0.7em; + vertical-align: top; + border-bottom: 1px dotted #004B6B; +} + +a.footnote-reference:hover { + border-bottom: 1px solid #6D4100; +} + +a:hover tt, a:hover code { + background: #EEE; +} + + +@media screen and (max-width: 870px) { + + div.sphinxsidebar { + display: none; + } + + div.document { + width: 100%; + + } + + div.documentwrapper { + margin-left: 0; + margin-top: 0; + margin-right: 0; + margin-bottom: 0; + } + + div.bodywrapper { + margin-top: 0; + margin-right: 0; + margin-bottom: 0; + margin-left: 0; + } + + ul { + margin-left: 0; + } + + li > ul { + /* Matches the 30px from the "ul, ol" selector above */ + margin-left: 30px; + } + + .document { + width: auto; + } + + .footer { + width: auto; + } + + .bodywrapper { + margin: 0; + } + + .footer { + width: auto; + } + + .github { + display: none; + } + + + +} + + + +@media screen and (max-width: 875px) { + + body { + margin: 0; + padding: 20px 30px; + } + + div.documentwrapper { + float: none; + background: #fff; + } + + div.sphinxsidebar { + display: block; + float: none; + width: 102.5%; + margin: 50px -30px -20px -30px; + padding: 10px 20px; + background: #333; + color: #FFF; + } + + div.sphinxsidebar h3, div.sphinxsidebar h4, div.sphinxsidebar p, + div.sphinxsidebar h3 a { + color: #fff; + } + + div.sphinxsidebar a { + color: #AAA; + } + + div.sphinxsidebar p.logo { + display: none; + } + + div.document { + width: 100%; + margin: 0; + } + + div.footer { + display: none; + } + + div.bodywrapper { + margin: 0; + } + + div.body { + min-height: 0; + padding: 0; + } + + .rtd_doc_footer { + display: none; + } + + .document { + width: auto; + } + + .footer { + width: auto; + } + + .footer { + width: auto; + } + + .github { + display: none; + } +} + + +/* misc. */ + +.revsys-inline { + display: none!important; +} + +/* Make nested-list/multi-paragraph items look better in Releases changelog + * pages. Without this, docutils' magical list fuckery causes inconsistent + * formatting between different release sub-lists. + */ +div#changelog > div.section > ul > li > p:only-child { + margin-bottom: 0; +} + +/* Hide fugly table cell borders in ..bibliography:: directive output */ +table.docutils.citation, table.docutils.citation td, table.docutils.citation th { + border: none; + /* Below needed in some edge cases; if not applied, bottom shadows appear */ + -moz-box-shadow: none; + -webkit-box-shadow: none; + box-shadow: none; +} + + +/* relbar */ + +.related { + line-height: 30px; + width: 100%; + font-size: 0.9rem; +} + +.related.top { + border-bottom: 1px solid #EEE; + margin-bottom: 20px; +} + +.related.bottom { + border-top: 1px solid #EEE; +} + +.related ul { + padding: 0; + margin: 0; + list-style: none; +} + +.related li { + display: inline; +} + +nav#rellinks { + float: right; +} + +nav#rellinks li+li:before { + content: "|"; +} + +nav#breadcrumbs li+li:before { + content: "\00BB"; +} + +/* Hide certain items when printing */ +@media print { + div.related { + display: none; + } } \ No newline at end of file diff --git a/docs/src/_static/custom.css b/docs/src/_static/custom.css index 2a924f1..589624e 100644 --- a/docs/src/_static/custom.css +++ b/docs/src/_static/custom.css @@ -1 +1 @@ -/* This file intentionally left blank. */ +/* This file intentionally left blank. */ diff --git a/docs/src/_static/fonts/fontawesome-webfont.svg b/docs/src/_static/fonts/fontawesome-webfont.svg index 855c845..d7534c9 100644 --- a/docs/src/_static/fonts/fontawesome-webfont.svg +++ b/docs/src/_static/fonts/fontawesome-webfont.svg @@ -1,2671 +1,2671 @@ - - - - -Created by FontForge 20120731 at Mon Oct 24 17:37:40 2016 - By ,,, -Copyright Dave Gandy 2016. All rights reserved. - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + + + +Created by FontForge 20120731 at Mon Oct 24 17:37:40 2016 + By ,,, +Copyright Dave Gandy 2016. All rights reserved. + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff --git a/docs/src/_static/jquery-3.4.1.js b/docs/src/_static/jquery-3.4.1.js index 773ad95..3b80758 100644 --- a/docs/src/_static/jquery-3.4.1.js +++ b/docs/src/_static/jquery-3.4.1.js @@ -1,10598 +1,10598 @@ -/*! - * jQuery JavaScript Library v3.4.1 - * https://jquery.com/ - * - * Includes Sizzle.js - * https://sizzlejs.com/ - * - * Copyright JS Foundation and other contributors - * Released under the MIT license - * https://jquery.org/license - * - * Date: 2019-05-01T21:04Z - */ -( function( global, factory ) { - - "use strict"; - - if ( typeof module === "object" && typeof module.exports === "object" ) { - - // For CommonJS and CommonJS-like environments where a proper `window` - // is present, execute the factory and get jQuery. - // For environments that do not have a `window` with a `document` - // (such as Node.js), expose a factory as module.exports. - // This accentuates the need for the creation of a real `window`. - // e.g. var jQuery = require("jquery")(window); - // See ticket #14549 for more info. - module.exports = global.document ? - factory( global, true ) : - function( w ) { - if ( !w.document ) { - throw new Error( "jQuery requires a window with a document" ); - } - return factory( w ); - }; - } else { - factory( global ); - } - -// Pass this if window is not defined yet -} )( typeof window !== "undefined" ? window : this, function( window, noGlobal ) { - -// Edge <= 12 - 13+, Firefox <=18 - 45+, IE 10 - 11, Safari 5.1 - 9+, iOS 6 - 9.1 -// throw exceptions when non-strict code (e.g., ASP.NET 4.5) accesses strict mode -// arguments.callee.caller (trac-13335). But as of jQuery 3.0 (2016), strict mode should be common -// enough that all such attempts are guarded in a try block. -"use strict"; - -var arr = []; - -var document = window.document; - -var getProto = Object.getPrototypeOf; - -var slice = arr.slice; - -var concat = arr.concat; - -var push = arr.push; - -var indexOf = arr.indexOf; - -var class2type = {}; - -var toString = class2type.toString; - -var hasOwn = class2type.hasOwnProperty; - -var fnToString = hasOwn.toString; - -var ObjectFunctionString = fnToString.call( Object ); - -var support = {}; - -var isFunction = function isFunction( obj ) { - - // Support: Chrome <=57, Firefox <=52 - // In some browsers, typeof returns "function" for HTML elements - // (i.e., `typeof document.createElement( "object" ) === "function"`). - // We don't want to classify *any* DOM node as a function. - return typeof obj === "function" && typeof obj.nodeType !== "number"; - }; - - -var isWindow = function isWindow( obj ) { - return obj != null && obj === obj.window; - }; - - - - - var preservedScriptAttributes = { - type: true, - src: true, - nonce: true, - noModule: true - }; - - function DOMEval( code, node, doc ) { - doc = doc || document; - - var i, val, - script = doc.createElement( "script" ); - - script.text = code; - if ( node ) { - for ( i in preservedScriptAttributes ) { - - // Support: Firefox 64+, Edge 18+ - // Some browsers don't support the "nonce" property on scripts. - // On the other hand, just using `getAttribute` is not enough as - // the `nonce` attribute is reset to an empty string whenever it - // becomes browsing-context connected. - // See https://github.com/whatwg/html/issues/2369 - // See https://html.spec.whatwg.org/#nonce-attributes - // The `node.getAttribute` check was added for the sake of - // `jQuery.globalEval` so that it can fake a nonce-containing node - // via an object. - val = node[ i ] || node.getAttribute && node.getAttribute( i ); - if ( val ) { - script.setAttribute( i, val ); - } - } - } - doc.head.appendChild( script ).parentNode.removeChild( script ); - } - - -function toType( obj ) { - if ( obj == null ) { - return obj + ""; - } - - // Support: Android <=2.3 only (functionish RegExp) - return typeof obj === "object" || typeof obj === "function" ? - class2type[ toString.call( obj ) ] || "object" : - typeof obj; -} -/* global Symbol */ -// Defining this global in .eslintrc.json would create a danger of using the global -// unguarded in another place, it seems safer to define global only for this module - - - -var - version = "3.4.1", - - // Define a local copy of jQuery - jQuery = function( selector, context ) { - - // The jQuery object is actually just the init constructor 'enhanced' - // Need init if jQuery is called (just allow error to be thrown if not included) - return new jQuery.fn.init( selector, context ); - }, - - // Support: Android <=4.0 only - // Make sure we trim BOM and NBSP - rtrim = /^[\s\uFEFF\xA0]+|[\s\uFEFF\xA0]+$/g; - -jQuery.fn = jQuery.prototype = { - - // The current version of jQuery being used - jquery: version, - - constructor: jQuery, - - // The default length of a jQuery object is 0 - length: 0, - - toArray: function() { - return slice.call( this ); - }, - - // Get the Nth element in the matched element set OR - // Get the whole matched element set as a clean array - get: function( num ) { - - // Return all the elements in a clean array - if ( num == null ) { - return slice.call( this ); - } - - // Return just the one element from the set - return num < 0 ? this[ num + this.length ] : this[ num ]; - }, - - // Take an array of elements and push it onto the stack - // (returning the new matched element set) - pushStack: function( elems ) { - - // Build a new jQuery matched element set - var ret = jQuery.merge( this.constructor(), elems ); - - // Add the old object onto the stack (as a reference) - ret.prevObject = this; - - // Return the newly-formed element set - return ret; - }, - - // Execute a callback for every element in the matched set. - each: function( callback ) { - return jQuery.each( this, callback ); - }, - - map: function( callback ) { - return this.pushStack( jQuery.map( this, function( elem, i ) { - return callback.call( elem, i, elem ); - } ) ); - }, - - slice: function() { - return this.pushStack( slice.apply( this, arguments ) ); - }, - - first: function() { - return this.eq( 0 ); - }, - - last: function() { - return this.eq( -1 ); - }, - - eq: function( i ) { - var len = this.length, - j = +i + ( i < 0 ? len : 0 ); - return this.pushStack( j >= 0 && j < len ? [ this[ j ] ] : [] ); - }, - - end: function() { - return this.prevObject || this.constructor(); - }, - - // For internal use only. - // Behaves like an Array's method, not like a jQuery method. - push: push, - sort: arr.sort, - splice: arr.splice -}; - -jQuery.extend = jQuery.fn.extend = function() { - var options, name, src, copy, copyIsArray, clone, - target = arguments[ 0 ] || {}, - i = 1, - length = arguments.length, - deep = false; - - // Handle a deep copy situation - if ( typeof target === "boolean" ) { - deep = target; - - // Skip the boolean and the target - target = arguments[ i ] || {}; - i++; - } - - // Handle case when target is a string or something (possible in deep copy) - if ( typeof target !== "object" && !isFunction( target ) ) { - target = {}; - } - - // Extend jQuery itself if only one argument is passed - if ( i === length ) { - target = this; - i--; - } - - for ( ; i < length; i++ ) { - - // Only deal with non-null/undefined values - if ( ( options = arguments[ i ] ) != null ) { - - // Extend the base object - for ( name in options ) { - copy = options[ name ]; - - // Prevent Object.prototype pollution - // Prevent never-ending loop - if ( name === "__proto__" || target === copy ) { - continue; - } - - // Recurse if we're merging plain objects or arrays - if ( deep && copy && ( jQuery.isPlainObject( copy ) || - ( copyIsArray = Array.isArray( copy ) ) ) ) { - src = target[ name ]; - - // Ensure proper type for the source value - if ( copyIsArray && !Array.isArray( src ) ) { - clone = []; - } else if ( !copyIsArray && !jQuery.isPlainObject( src ) ) { - clone = {}; - } else { - clone = src; - } - copyIsArray = false; - - // Never move original objects, clone them - target[ name ] = jQuery.extend( deep, clone, copy ); - - // Don't bring in undefined values - } else if ( copy !== undefined ) { - target[ name ] = copy; - } - } - } - } - - // Return the modified object - return target; -}; - -jQuery.extend( { - - // Unique for each copy of jQuery on the page - expando: "jQuery" + ( version + Math.random() ).replace( /\D/g, "" ), - - // Assume jQuery is ready without the ready module - isReady: true, - - error: function( msg ) { - throw new Error( msg ); - }, - - noop: function() {}, - - isPlainObject: function( obj ) { - var proto, Ctor; - - // Detect obvious negatives - // Use toString instead of jQuery.type to catch host objects - if ( !obj || toString.call( obj ) !== "[object Object]" ) { - return false; - } - - proto = getProto( obj ); - - // Objects with no prototype (e.g., `Object.create( null )`) are plain - if ( !proto ) { - return true; - } - - // Objects with prototype are plain iff they were constructed by a global Object function - Ctor = hasOwn.call( proto, "constructor" ) && proto.constructor; - return typeof Ctor === "function" && fnToString.call( Ctor ) === ObjectFunctionString; - }, - - isEmptyObject: function( obj ) { - var name; - - for ( name in obj ) { - return false; - } - return true; - }, - - // Evaluates a script in a global context - globalEval: function( code, options ) { - DOMEval( code, { nonce: options && options.nonce } ); - }, - - each: function( obj, callback ) { - var length, i = 0; - - if ( isArrayLike( obj ) ) { - length = obj.length; - for ( ; i < length; i++ ) { - if ( callback.call( obj[ i ], i, obj[ i ] ) === false ) { - break; - } - } - } else { - for ( i in obj ) { - if ( callback.call( obj[ i ], i, obj[ i ] ) === false ) { - break; - } - } - } - - return obj; - }, - - // Support: Android <=4.0 only - trim: function( text ) { - return text == null ? - "" : - ( text + "" ).replace( rtrim, "" ); - }, - - // results is for internal usage only - makeArray: function( arr, results ) { - var ret = results || []; - - if ( arr != null ) { - if ( isArrayLike( Object( arr ) ) ) { - jQuery.merge( ret, - typeof arr === "string" ? - [ arr ] : arr - ); - } else { - push.call( ret, arr ); - } - } - - return ret; - }, - - inArray: function( elem, arr, i ) { - return arr == null ? -1 : indexOf.call( arr, elem, i ); - }, - - // Support: Android <=4.0 only, PhantomJS 1 only - // push.apply(_, arraylike) throws on ancient WebKit - merge: function( first, second ) { - var len = +second.length, - j = 0, - i = first.length; - - for ( ; j < len; j++ ) { - first[ i++ ] = second[ j ]; - } - - first.length = i; - - return first; - }, - - grep: function( elems, callback, invert ) { - var callbackInverse, - matches = [], - i = 0, - length = elems.length, - callbackExpect = !invert; - - // Go through the array, only saving the items - // that pass the validator function - for ( ; i < length; i++ ) { - callbackInverse = !callback( elems[ i ], i ); - if ( callbackInverse !== callbackExpect ) { - matches.push( elems[ i ] ); - } - } - - return matches; - }, - - // arg is for internal usage only - map: function( elems, callback, arg ) { - var length, value, - i = 0, - ret = []; - - // Go through the array, translating each of the items to their new values - if ( isArrayLike( elems ) ) { - length = elems.length; - for ( ; i < length; i++ ) { - value = callback( elems[ i ], i, arg ); - - if ( value != null ) { - ret.push( value ); - } - } - - // Go through every key on the object, - } else { - for ( i in elems ) { - value = callback( elems[ i ], i, arg ); - - if ( value != null ) { - ret.push( value ); - } - } - } - - // Flatten any nested arrays - return concat.apply( [], ret ); - }, - - // A global GUID counter for objects - guid: 1, - - // jQuery.support is not used in Core but other projects attach their - // properties to it so it needs to exist. - support: support -} ); - -if ( typeof Symbol === "function" ) { - jQuery.fn[ Symbol.iterator ] = arr[ Symbol.iterator ]; -} - -// Populate the class2type map -jQuery.each( "Boolean Number String Function Array Date RegExp Object Error Symbol".split( " " ), -function( i, name ) { - class2type[ "[object " + name + "]" ] = name.toLowerCase(); -} ); - -function isArrayLike( obj ) { - - // Support: real iOS 8.2 only (not reproducible in simulator) - // `in` check used to prevent JIT error (gh-2145) - // hasOwn isn't used here due to false negatives - // regarding Nodelist length in IE - var length = !!obj && "length" in obj && obj.length, - type = toType( obj ); - - if ( isFunction( obj ) || isWindow( obj ) ) { - return false; - } - - return type === "array" || length === 0 || - typeof length === "number" && length > 0 && ( length - 1 ) in obj; -} -var Sizzle = -/*! - * Sizzle CSS Selector Engine v2.3.4 - * https://sizzlejs.com/ - * - * Copyright JS Foundation and other contributors - * Released under the MIT license - * https://js.foundation/ - * - * Date: 2019-04-08 - */ -(function( window ) { - -var i, - support, - Expr, - getText, - isXML, - tokenize, - compile, - select, - outermostContext, - sortInput, - hasDuplicate, - - // Local document vars - setDocument, - document, - docElem, - documentIsHTML, - rbuggyQSA, - rbuggyMatches, - matches, - contains, - - // Instance-specific data - expando = "sizzle" + 1 * new Date(), - preferredDoc = window.document, - dirruns = 0, - done = 0, - classCache = createCache(), - tokenCache = createCache(), - compilerCache = createCache(), - nonnativeSelectorCache = createCache(), - sortOrder = function( a, b ) { - if ( a === b ) { - hasDuplicate = true; - } - return 0; - }, - - // Instance methods - hasOwn = ({}).hasOwnProperty, - arr = [], - pop = arr.pop, - push_native = arr.push, - push = arr.push, - slice = arr.slice, - // Use a stripped-down indexOf as it's faster than native - // https://jsperf.com/thor-indexof-vs-for/5 - indexOf = function( list, elem ) { - var i = 0, - len = list.length; - for ( ; i < len; i++ ) { - if ( list[i] === elem ) { - return i; - } - } - return -1; - }, - - booleans = "checked|selected|async|autofocus|autoplay|controls|defer|disabled|hidden|ismap|loop|multiple|open|readonly|required|scoped", - - // Regular expressions - - // http://www.w3.org/TR/css3-selectors/#whitespace - whitespace = "[\\x20\\t\\r\\n\\f]", - - // http://www.w3.org/TR/CSS21/syndata.html#value-def-identifier - identifier = "(?:\\\\.|[\\w-]|[^\0-\\xa0])+", - - // Attribute selectors: http://www.w3.org/TR/selectors/#attribute-selectors - attributes = "\\[" + whitespace + "*(" + identifier + ")(?:" + whitespace + - // Operator (capture 2) - "*([*^$|!~]?=)" + whitespace + - // "Attribute values must be CSS identifiers [capture 5] or strings [capture 3 or capture 4]" - "*(?:'((?:\\\\.|[^\\\\'])*)'|\"((?:\\\\.|[^\\\\\"])*)\"|(" + identifier + "))|)" + whitespace + - "*\\]", - - pseudos = ":(" + identifier + ")(?:\\((" + - // To reduce the number of selectors needing tokenize in the preFilter, prefer arguments: - // 1. quoted (capture 3; capture 4 or capture 5) - "('((?:\\\\.|[^\\\\'])*)'|\"((?:\\\\.|[^\\\\\"])*)\")|" + - // 2. simple (capture 6) - "((?:\\\\.|[^\\\\()[\\]]|" + attributes + ")*)|" + - // 3. anything else (capture 2) - ".*" + - ")\\)|)", - - // Leading and non-escaped trailing whitespace, capturing some non-whitespace characters preceding the latter - rwhitespace = new RegExp( whitespace + "+", "g" ), - rtrim = new RegExp( "^" + whitespace + "+|((?:^|[^\\\\])(?:\\\\.)*)" + whitespace + "+$", "g" ), - - rcomma = new RegExp( "^" + whitespace + "*," + whitespace + "*" ), - rcombinators = new RegExp( "^" + whitespace + "*([>+~]|" + whitespace + ")" + whitespace + "*" ), - rdescend = new RegExp( whitespace + "|>" ), - - rpseudo = new RegExp( pseudos ), - ridentifier = new RegExp( "^" + identifier + "$" ), - - matchExpr = { - "ID": new RegExp( "^#(" + identifier + ")" ), - "CLASS": new RegExp( "^\\.(" + identifier + ")" ), - "TAG": new RegExp( "^(" + identifier + "|[*])" ), - "ATTR": new RegExp( "^" + attributes ), - "PSEUDO": new RegExp( "^" + pseudos ), - "CHILD": new RegExp( "^:(only|first|last|nth|nth-last)-(child|of-type)(?:\\(" + whitespace + - "*(even|odd|(([+-]|)(\\d*)n|)" + whitespace + "*(?:([+-]|)" + whitespace + - "*(\\d+)|))" + whitespace + "*\\)|)", "i" ), - "bool": new RegExp( "^(?:" + booleans + ")$", "i" ), - // For use in libraries implementing .is() - // We use this for POS matching in `select` - "needsContext": new RegExp( "^" + whitespace + "*[>+~]|:(even|odd|eq|gt|lt|nth|first|last)(?:\\(" + - whitespace + "*((?:-\\d)?\\d*)" + whitespace + "*\\)|)(?=[^-]|$)", "i" ) - }, - - rhtml = /HTML$/i, - rinputs = /^(?:input|select|textarea|button)$/i, - rheader = /^h\d$/i, - - rnative = /^[^{]+\{\s*\[native \w/, - - // Easily-parseable/retrievable ID or TAG or CLASS selectors - rquickExpr = /^(?:#([\w-]+)|(\w+)|\.([\w-]+))$/, - - rsibling = /[+~]/, - - // CSS escapes - // http://www.w3.org/TR/CSS21/syndata.html#escaped-characters - runescape = new RegExp( "\\\\([\\da-f]{1,6}" + whitespace + "?|(" + whitespace + ")|.)", "ig" ), - funescape = function( _, escaped, escapedWhitespace ) { - var high = "0x" + escaped - 0x10000; - // NaN means non-codepoint - // Support: Firefox<24 - // Workaround erroneous numeric interpretation of +"0x" - return high !== high || escapedWhitespace ? - escaped : - high < 0 ? - // BMP codepoint - String.fromCharCode( high + 0x10000 ) : - // Supplemental Plane codepoint (surrogate pair) - String.fromCharCode( high >> 10 | 0xD800, high & 0x3FF | 0xDC00 ); - }, - - // CSS string/identifier serialization - // https://drafts.csswg.org/cssom/#common-serializing-idioms - rcssescape = /([\0-\x1f\x7f]|^-?\d)|^-$|[^\0-\x1f\x7f-\uFFFF\w-]/g, - fcssescape = function( ch, asCodePoint ) { - if ( asCodePoint ) { - - // U+0000 NULL becomes U+FFFD REPLACEMENT CHARACTER - if ( ch === "\0" ) { - return "\uFFFD"; - } - - // Control characters and (dependent upon position) numbers get escaped as code points - return ch.slice( 0, -1 ) + "\\" + ch.charCodeAt( ch.length - 1 ).toString( 16 ) + " "; - } - - // Other potentially-special ASCII characters get backslash-escaped - return "\\" + ch; - }, - - // Used for iframes - // See setDocument() - // Removing the function wrapper causes a "Permission Denied" - // error in IE - unloadHandler = function() { - setDocument(); - }, - - inDisabledFieldset = addCombinator( - function( elem ) { - return elem.disabled === true && elem.nodeName.toLowerCase() === "fieldset"; - }, - { dir: "parentNode", next: "legend" } - ); - -// Optimize for push.apply( _, NodeList ) -try { - push.apply( - (arr = slice.call( preferredDoc.childNodes )), - preferredDoc.childNodes - ); - // Support: Android<4.0 - // Detect silently failing push.apply - arr[ preferredDoc.childNodes.length ].nodeType; -} catch ( e ) { - push = { apply: arr.length ? - - // Leverage slice if possible - function( target, els ) { - push_native.apply( target, slice.call(els) ); - } : - - // Support: IE<9 - // Otherwise append directly - function( target, els ) { - var j = target.length, - i = 0; - // Can't trust NodeList.length - while ( (target[j++] = els[i++]) ) {} - target.length = j - 1; - } - }; -} - -function Sizzle( selector, context, results, seed ) { - var m, i, elem, nid, match, groups, newSelector, - newContext = context && context.ownerDocument, - - // nodeType defaults to 9, since context defaults to document - nodeType = context ? context.nodeType : 9; - - results = results || []; - - // Return early from calls with invalid selector or context - if ( typeof selector !== "string" || !selector || - nodeType !== 1 && nodeType !== 9 && nodeType !== 11 ) { - - return results; - } - - // Try to shortcut find operations (as opposed to filters) in HTML documents - if ( !seed ) { - - if ( ( context ? context.ownerDocument || context : preferredDoc ) !== document ) { - setDocument( context ); - } - context = context || document; - - if ( documentIsHTML ) { - - // If the selector is sufficiently simple, try using a "get*By*" DOM method - // (excepting DocumentFragment context, where the methods don't exist) - if ( nodeType !== 11 && (match = rquickExpr.exec( selector )) ) { - - // ID selector - if ( (m = match[1]) ) { - - // Document context - if ( nodeType === 9 ) { - if ( (elem = context.getElementById( m )) ) { - - // Support: IE, Opera, Webkit - // TODO: identify versions - // getElementById can match elements by name instead of ID - if ( elem.id === m ) { - results.push( elem ); - return results; - } - } else { - return results; - } - - // Element context - } else { - - // Support: IE, Opera, Webkit - // TODO: identify versions - // getElementById can match elements by name instead of ID - if ( newContext && (elem = newContext.getElementById( m )) && - contains( context, elem ) && - elem.id === m ) { - - results.push( elem ); - return results; - } - } - - // Type selector - } else if ( match[2] ) { - push.apply( results, context.getElementsByTagName( selector ) ); - return results; - - // Class selector - } else if ( (m = match[3]) && support.getElementsByClassName && - context.getElementsByClassName ) { - - push.apply( results, context.getElementsByClassName( m ) ); - return results; - } - } - - // Take advantage of querySelectorAll - if ( support.qsa && - !nonnativeSelectorCache[ selector + " " ] && - (!rbuggyQSA || !rbuggyQSA.test( selector )) && - - // Support: IE 8 only - // Exclude object elements - (nodeType !== 1 || context.nodeName.toLowerCase() !== "object") ) { - - newSelector = selector; - newContext = context; - - // qSA considers elements outside a scoping root when evaluating child or - // descendant combinators, which is not what we want. - // In such cases, we work around the behavior by prefixing every selector in the - // list with an ID selector referencing the scope context. - // Thanks to Andrew Dupont for this technique. - if ( nodeType === 1 && rdescend.test( selector ) ) { - - // Capture the context ID, setting it first if necessary - if ( (nid = context.getAttribute( "id" )) ) { - nid = nid.replace( rcssescape, fcssescape ); - } else { - context.setAttribute( "id", (nid = expando) ); - } - - // Prefix every selector in the list - groups = tokenize( selector ); - i = groups.length; - while ( i-- ) { - groups[i] = "#" + nid + " " + toSelector( groups[i] ); - } - newSelector = groups.join( "," ); - - // Expand context for sibling selectors - newContext = rsibling.test( selector ) && testContext( context.parentNode ) || - context; - } - - try { - push.apply( results, - newContext.querySelectorAll( newSelector ) - ); - return results; - } catch ( qsaError ) { - nonnativeSelectorCache( selector, true ); - } finally { - if ( nid === expando ) { - context.removeAttribute( "id" ); - } - } - } - } - } - - // All others - return select( selector.replace( rtrim, "$1" ), context, results, seed ); -} - -/** - * Create key-value caches of limited size - * @returns {function(string, object)} Returns the Object data after storing it on itself with - * property name the (space-suffixed) string and (if the cache is larger than Expr.cacheLength) - * deleting the oldest entry - */ -function createCache() { - var keys = []; - - function cache( key, value ) { - // Use (key + " ") to avoid collision with native prototype properties (see Issue #157) - if ( keys.push( key + " " ) > Expr.cacheLength ) { - // Only keep the most recent entries - delete cache[ keys.shift() ]; - } - return (cache[ key + " " ] = value); - } - return cache; -} - -/** - * Mark a function for special use by Sizzle - * @param {Function} fn The function to mark - */ -function markFunction( fn ) { - fn[ expando ] = true; - return fn; -} - -/** - * Support testing using an element - * @param {Function} fn Passed the created element and returns a boolean result - */ -function assert( fn ) { - var el = document.createElement("fieldset"); - - try { - return !!fn( el ); - } catch (e) { - return false; - } finally { - // Remove from its parent by default - if ( el.parentNode ) { - el.parentNode.removeChild( el ); - } - // release memory in IE - el = null; - } -} - -/** - * Adds the same handler for all of the specified attrs - * @param {String} attrs Pipe-separated list of attributes - * @param {Function} handler The method that will be applied - */ -function addHandle( attrs, handler ) { - var arr = attrs.split("|"), - i = arr.length; - - while ( i-- ) { - Expr.attrHandle[ arr[i] ] = handler; - } -} - -/** - * Checks document order of two siblings - * @param {Element} a - * @param {Element} b - * @returns {Number} Returns less than 0 if a precedes b, greater than 0 if a follows b - */ -function siblingCheck( a, b ) { - var cur = b && a, - diff = cur && a.nodeType === 1 && b.nodeType === 1 && - a.sourceIndex - b.sourceIndex; - - // Use IE sourceIndex if available on both nodes - if ( diff ) { - return diff; - } - - // Check if b follows a - if ( cur ) { - while ( (cur = cur.nextSibling) ) { - if ( cur === b ) { - return -1; - } - } - } - - return a ? 1 : -1; -} - -/** - * Returns a function to use in pseudos for input types - * @param {String} type - */ -function createInputPseudo( type ) { - return function( elem ) { - var name = elem.nodeName.toLowerCase(); - return name === "input" && elem.type === type; - }; -} - -/** - * Returns a function to use in pseudos for buttons - * @param {String} type - */ -function createButtonPseudo( type ) { - return function( elem ) { - var name = elem.nodeName.toLowerCase(); - return (name === "input" || name === "button") && elem.type === type; - }; -} - -/** - * Returns a function to use in pseudos for :enabled/:disabled - * @param {Boolean} disabled true for :disabled; false for :enabled - */ -function createDisabledPseudo( disabled ) { - - // Known :disabled false positives: fieldset[disabled] > legend:nth-of-type(n+2) :can-disable - return function( elem ) { - - // Only certain elements can match :enabled or :disabled - // https://html.spec.whatwg.org/multipage/scripting.html#selector-enabled - // https://html.spec.whatwg.org/multipage/scripting.html#selector-disabled - if ( "form" in elem ) { - - // Check for inherited disabledness on relevant non-disabled elements: - // * listed form-associated elements in a disabled fieldset - // https://html.spec.whatwg.org/multipage/forms.html#category-listed - // https://html.spec.whatwg.org/multipage/forms.html#concept-fe-disabled - // * option elements in a disabled optgroup - // https://html.spec.whatwg.org/multipage/forms.html#concept-option-disabled - // All such elements have a "form" property. - if ( elem.parentNode && elem.disabled === false ) { - - // Option elements defer to a parent optgroup if present - if ( "label" in elem ) { - if ( "label" in elem.parentNode ) { - return elem.parentNode.disabled === disabled; - } else { - return elem.disabled === disabled; - } - } - - // Support: IE 6 - 11 - // Use the isDisabled shortcut property to check for disabled fieldset ancestors - return elem.isDisabled === disabled || - - // Where there is no isDisabled, check manually - /* jshint -W018 */ - elem.isDisabled !== !disabled && - inDisabledFieldset( elem ) === disabled; - } - - return elem.disabled === disabled; - - // Try to winnow out elements that can't be disabled before trusting the disabled property. - // Some victims get caught in our net (label, legend, menu, track), but it shouldn't - // even exist on them, let alone have a boolean value. - } else if ( "label" in elem ) { - return elem.disabled === disabled; - } - - // Remaining elements are neither :enabled nor :disabled - return false; - }; -} - -/** - * Returns a function to use in pseudos for positionals - * @param {Function} fn - */ -function createPositionalPseudo( fn ) { - return markFunction(function( argument ) { - argument = +argument; - return markFunction(function( seed, matches ) { - var j, - matchIndexes = fn( [], seed.length, argument ), - i = matchIndexes.length; - - // Match elements found at the specified indexes - while ( i-- ) { - if ( seed[ (j = matchIndexes[i]) ] ) { - seed[j] = !(matches[j] = seed[j]); - } - } - }); - }); -} - -/** - * Checks a node for validity as a Sizzle context - * @param {Element|Object=} context - * @returns {Element|Object|Boolean} The input node if acceptable, otherwise a falsy value - */ -function testContext( context ) { - return context && typeof context.getElementsByTagName !== "undefined" && context; -} - -// Expose support vars for convenience -support = Sizzle.support = {}; - -/** - * Detects XML nodes - * @param {Element|Object} elem An element or a document - * @returns {Boolean} True iff elem is a non-HTML XML node - */ -isXML = Sizzle.isXML = function( elem ) { - var namespace = elem.namespaceURI, - docElem = (elem.ownerDocument || elem).documentElement; - - // Support: IE <=8 - // Assume HTML when documentElement doesn't yet exist, such as inside loading iframes - // https://bugs.jquery.com/ticket/4833 - return !rhtml.test( namespace || docElem && docElem.nodeName || "HTML" ); -}; - -/** - * Sets document-related variables once based on the current document - * @param {Element|Object} [doc] An element or document object to use to set the document - * @returns {Object} Returns the current document - */ -setDocument = Sizzle.setDocument = function( node ) { - var hasCompare, subWindow, - doc = node ? node.ownerDocument || node : preferredDoc; - - // Return early if doc is invalid or already selected - if ( doc === document || doc.nodeType !== 9 || !doc.documentElement ) { - return document; - } - - // Update global variables - document = doc; - docElem = document.documentElement; - documentIsHTML = !isXML( document ); - - // Support: IE 9-11, Edge - // Accessing iframe documents after unload throws "permission denied" errors (jQuery #13936) - if ( preferredDoc !== document && - (subWindow = document.defaultView) && subWindow.top !== subWindow ) { - - // Support: IE 11, Edge - if ( subWindow.addEventListener ) { - subWindow.addEventListener( "unload", unloadHandler, false ); - - // Support: IE 9 - 10 only - } else if ( subWindow.attachEvent ) { - subWindow.attachEvent( "onunload", unloadHandler ); - } - } - - /* Attributes - ---------------------------------------------------------------------- */ - - // Support: IE<8 - // Verify that getAttribute really returns attributes and not properties - // (excepting IE8 booleans) - support.attributes = assert(function( el ) { - el.className = "i"; - return !el.getAttribute("className"); - }); - - /* getElement(s)By* - ---------------------------------------------------------------------- */ - - // Check if getElementsByTagName("*") returns only elements - support.getElementsByTagName = assert(function( el ) { - el.appendChild( document.createComment("") ); - return !el.getElementsByTagName("*").length; - }); - - // Support: IE<9 - support.getElementsByClassName = rnative.test( document.getElementsByClassName ); - - // Support: IE<10 - // Check if getElementById returns elements by name - // The broken getElementById methods don't pick up programmatically-set names, - // so use a roundabout getElementsByName test - support.getById = assert(function( el ) { - docElem.appendChild( el ).id = expando; - return !document.getElementsByName || !document.getElementsByName( expando ).length; - }); - - // ID filter and find - if ( support.getById ) { - Expr.filter["ID"] = function( id ) { - var attrId = id.replace( runescape, funescape ); - return function( elem ) { - return elem.getAttribute("id") === attrId; - }; - }; - Expr.find["ID"] = function( id, context ) { - if ( typeof context.getElementById !== "undefined" && documentIsHTML ) { - var elem = context.getElementById( id ); - return elem ? [ elem ] : []; - } - }; - } else { - Expr.filter["ID"] = function( id ) { - var attrId = id.replace( runescape, funescape ); - return function( elem ) { - var node = typeof elem.getAttributeNode !== "undefined" && - elem.getAttributeNode("id"); - return node && node.value === attrId; - }; - }; - - // Support: IE 6 - 7 only - // getElementById is not reliable as a find shortcut - Expr.find["ID"] = function( id, context ) { - if ( typeof context.getElementById !== "undefined" && documentIsHTML ) { - var node, i, elems, - elem = context.getElementById( id ); - - if ( elem ) { - - // Verify the id attribute - node = elem.getAttributeNode("id"); - if ( node && node.value === id ) { - return [ elem ]; - } - - // Fall back on getElementsByName - elems = context.getElementsByName( id ); - i = 0; - while ( (elem = elems[i++]) ) { - node = elem.getAttributeNode("id"); - if ( node && node.value === id ) { - return [ elem ]; - } - } - } - - return []; - } - }; - } - - // Tag - Expr.find["TAG"] = support.getElementsByTagName ? - function( tag, context ) { - if ( typeof context.getElementsByTagName !== "undefined" ) { - return context.getElementsByTagName( tag ); - - // DocumentFragment nodes don't have gEBTN - } else if ( support.qsa ) { - return context.querySelectorAll( tag ); - } - } : - - function( tag, context ) { - var elem, - tmp = [], - i = 0, - // By happy coincidence, a (broken) gEBTN appears on DocumentFragment nodes too - results = context.getElementsByTagName( tag ); - - // Filter out possible comments - if ( tag === "*" ) { - while ( (elem = results[i++]) ) { - if ( elem.nodeType === 1 ) { - tmp.push( elem ); - } - } - - return tmp; - } - return results; - }; - - // Class - Expr.find["CLASS"] = support.getElementsByClassName && function( className, context ) { - if ( typeof context.getElementsByClassName !== "undefined" && documentIsHTML ) { - return context.getElementsByClassName( className ); - } - }; - - /* QSA/matchesSelector - ---------------------------------------------------------------------- */ - - // QSA and matchesSelector support - - // matchesSelector(:active) reports false when true (IE9/Opera 11.5) - rbuggyMatches = []; - - // qSa(:focus) reports false when true (Chrome 21) - // We allow this because of a bug in IE8/9 that throws an error - // whenever `document.activeElement` is accessed on an iframe - // So, we allow :focus to pass through QSA all the time to avoid the IE error - // See https://bugs.jquery.com/ticket/13378 - rbuggyQSA = []; - - if ( (support.qsa = rnative.test( document.querySelectorAll )) ) { - // Build QSA regex - // Regex strategy adopted from Diego Perini - assert(function( el ) { - // Select is set to empty string on purpose - // This is to test IE's treatment of not explicitly - // setting a boolean content attribute, - // since its presence should be enough - // https://bugs.jquery.com/ticket/12359 - docElem.appendChild( el ).innerHTML = "" + - ""; - - // Support: IE8, Opera 11-12.16 - // Nothing should be selected when empty strings follow ^= or $= or *= - // The test attribute must be unknown in Opera but "safe" for WinRT - // https://msdn.microsoft.com/en-us/library/ie/hh465388.aspx#attribute_section - if ( el.querySelectorAll("[msallowcapture^='']").length ) { - rbuggyQSA.push( "[*^$]=" + whitespace + "*(?:''|\"\")" ); - } - - // Support: IE8 - // Boolean attributes and "value" are not treated correctly - if ( !el.querySelectorAll("[selected]").length ) { - rbuggyQSA.push( "\\[" + whitespace + "*(?:value|" + booleans + ")" ); - } - - // Support: Chrome<29, Android<4.4, Safari<7.0+, iOS<7.0+, PhantomJS<1.9.8+ - if ( !el.querySelectorAll( "[id~=" + expando + "-]" ).length ) { - rbuggyQSA.push("~="); - } - - // Webkit/Opera - :checked should return selected option elements - // http://www.w3.org/TR/2011/REC-css3-selectors-20110929/#checked - // IE8 throws error here and will not see later tests - if ( !el.querySelectorAll(":checked").length ) { - rbuggyQSA.push(":checked"); - } - - // Support: Safari 8+, iOS 8+ - // https://bugs.webkit.org/show_bug.cgi?id=136851 - // In-page `selector#id sibling-combinator selector` fails - if ( !el.querySelectorAll( "a#" + expando + "+*" ).length ) { - rbuggyQSA.push(".#.+[+~]"); - } - }); - - assert(function( el ) { - el.innerHTML = "" + - ""; - - // Support: Windows 8 Native Apps - // The type and name attributes are restricted during .innerHTML assignment - var input = document.createElement("input"); - input.setAttribute( "type", "hidden" ); - el.appendChild( input ).setAttribute( "name", "D" ); - - // Support: IE8 - // Enforce case-sensitivity of name attribute - if ( el.querySelectorAll("[name=d]").length ) { - rbuggyQSA.push( "name" + whitespace + "*[*^$|!~]?=" ); - } - - // FF 3.5 - :enabled/:disabled and hidden elements (hidden elements are still enabled) - // IE8 throws error here and will not see later tests - if ( el.querySelectorAll(":enabled").length !== 2 ) { - rbuggyQSA.push( ":enabled", ":disabled" ); - } - - // Support: IE9-11+ - // IE's :disabled selector does not pick up the children of disabled fieldsets - docElem.appendChild( el ).disabled = true; - if ( el.querySelectorAll(":disabled").length !== 2 ) { - rbuggyQSA.push( ":enabled", ":disabled" ); - } - - // Opera 10-11 does not throw on post-comma invalid pseudos - el.querySelectorAll("*,:x"); - rbuggyQSA.push(",.*:"); - }); - } - - if ( (support.matchesSelector = rnative.test( (matches = docElem.matches || - docElem.webkitMatchesSelector || - docElem.mozMatchesSelector || - docElem.oMatchesSelector || - docElem.msMatchesSelector) )) ) { - - assert(function( el ) { - // Check to see if it's possible to do matchesSelector - // on a disconnected node (IE 9) - support.disconnectedMatch = matches.call( el, "*" ); - - // This should fail with an exception - // Gecko does not error, returns false instead - matches.call( el, "[s!='']:x" ); - rbuggyMatches.push( "!=", pseudos ); - }); - } - - rbuggyQSA = rbuggyQSA.length && new RegExp( rbuggyQSA.join("|") ); - rbuggyMatches = rbuggyMatches.length && new RegExp( rbuggyMatches.join("|") ); - - /* Contains - ---------------------------------------------------------------------- */ - hasCompare = rnative.test( docElem.compareDocumentPosition ); - - // Element contains another - // Purposefully self-exclusive - // As in, an element does not contain itself - contains = hasCompare || rnative.test( docElem.contains ) ? - function( a, b ) { - var adown = a.nodeType === 9 ? a.documentElement : a, - bup = b && b.parentNode; - return a === bup || !!( bup && bup.nodeType === 1 && ( - adown.contains ? - adown.contains( bup ) : - a.compareDocumentPosition && a.compareDocumentPosition( bup ) & 16 - )); - } : - function( a, b ) { - if ( b ) { - while ( (b = b.parentNode) ) { - if ( b === a ) { - return true; - } - } - } - return false; - }; - - /* Sorting - ---------------------------------------------------------------------- */ - - // Document order sorting - sortOrder = hasCompare ? - function( a, b ) { - - // Flag for duplicate removal - if ( a === b ) { - hasDuplicate = true; - return 0; - } - - // Sort on method existence if only one input has compareDocumentPosition - var compare = !a.compareDocumentPosition - !b.compareDocumentPosition; - if ( compare ) { - return compare; - } - - // Calculate position if both inputs belong to the same document - compare = ( a.ownerDocument || a ) === ( b.ownerDocument || b ) ? - a.compareDocumentPosition( b ) : - - // Otherwise we know they are disconnected - 1; - - // Disconnected nodes - if ( compare & 1 || - (!support.sortDetached && b.compareDocumentPosition( a ) === compare) ) { - - // Choose the first element that is related to our preferred document - if ( a === document || a.ownerDocument === preferredDoc && contains(preferredDoc, a) ) { - return -1; - } - if ( b === document || b.ownerDocument === preferredDoc && contains(preferredDoc, b) ) { - return 1; - } - - // Maintain original order - return sortInput ? - ( indexOf( sortInput, a ) - indexOf( sortInput, b ) ) : - 0; - } - - return compare & 4 ? -1 : 1; - } : - function( a, b ) { - // Exit early if the nodes are identical - if ( a === b ) { - hasDuplicate = true; - return 0; - } - - var cur, - i = 0, - aup = a.parentNode, - bup = b.parentNode, - ap = [ a ], - bp = [ b ]; - - // Parentless nodes are either documents or disconnected - if ( !aup || !bup ) { - return a === document ? -1 : - b === document ? 1 : - aup ? -1 : - bup ? 1 : - sortInput ? - ( indexOf( sortInput, a ) - indexOf( sortInput, b ) ) : - 0; - - // If the nodes are siblings, we can do a quick check - } else if ( aup === bup ) { - return siblingCheck( a, b ); - } - - // Otherwise we need full lists of their ancestors for comparison - cur = a; - while ( (cur = cur.parentNode) ) { - ap.unshift( cur ); - } - cur = b; - while ( (cur = cur.parentNode) ) { - bp.unshift( cur ); - } - - // Walk down the tree looking for a discrepancy - while ( ap[i] === bp[i] ) { - i++; - } - - return i ? - // Do a sibling check if the nodes have a common ancestor - siblingCheck( ap[i], bp[i] ) : - - // Otherwise nodes in our document sort first - ap[i] === preferredDoc ? -1 : - bp[i] === preferredDoc ? 1 : - 0; - }; - - return document; -}; - -Sizzle.matches = function( expr, elements ) { - return Sizzle( expr, null, null, elements ); -}; - -Sizzle.matchesSelector = function( elem, expr ) { - // Set document vars if needed - if ( ( elem.ownerDocument || elem ) !== document ) { - setDocument( elem ); - } - - if ( support.matchesSelector && documentIsHTML && - !nonnativeSelectorCache[ expr + " " ] && - ( !rbuggyMatches || !rbuggyMatches.test( expr ) ) && - ( !rbuggyQSA || !rbuggyQSA.test( expr ) ) ) { - - try { - var ret = matches.call( elem, expr ); - - // IE 9's matchesSelector returns false on disconnected nodes - if ( ret || support.disconnectedMatch || - // As well, disconnected nodes are said to be in a document - // fragment in IE 9 - elem.document && elem.document.nodeType !== 11 ) { - return ret; - } - } catch (e) { - nonnativeSelectorCache( expr, true ); - } - } - - return Sizzle( expr, document, null, [ elem ] ).length > 0; -}; - -Sizzle.contains = function( context, elem ) { - // Set document vars if needed - if ( ( context.ownerDocument || context ) !== document ) { - setDocument( context ); - } - return contains( context, elem ); -}; - -Sizzle.attr = function( elem, name ) { - // Set document vars if needed - if ( ( elem.ownerDocument || elem ) !== document ) { - setDocument( elem ); - } - - var fn = Expr.attrHandle[ name.toLowerCase() ], - // Don't get fooled by Object.prototype properties (jQuery #13807) - val = fn && hasOwn.call( Expr.attrHandle, name.toLowerCase() ) ? - fn( elem, name, !documentIsHTML ) : - undefined; - - return val !== undefined ? - val : - support.attributes || !documentIsHTML ? - elem.getAttribute( name ) : - (val = elem.getAttributeNode(name)) && val.specified ? - val.value : - null; -}; - -Sizzle.escape = function( sel ) { - return (sel + "").replace( rcssescape, fcssescape ); -}; - -Sizzle.error = function( msg ) { - throw new Error( "Syntax error, unrecognized expression: " + msg ); -}; - -/** - * Document sorting and removing duplicates - * @param {ArrayLike} results - */ -Sizzle.uniqueSort = function( results ) { - var elem, - duplicates = [], - j = 0, - i = 0; - - // Unless we *know* we can detect duplicates, assume their presence - hasDuplicate = !support.detectDuplicates; - sortInput = !support.sortStable && results.slice( 0 ); - results.sort( sortOrder ); - - if ( hasDuplicate ) { - while ( (elem = results[i++]) ) { - if ( elem === results[ i ] ) { - j = duplicates.push( i ); - } - } - while ( j-- ) { - results.splice( duplicates[ j ], 1 ); - } - } - - // Clear input after sorting to release objects - // See https://github.com/jquery/sizzle/pull/225 - sortInput = null; - - return results; -}; - -/** - * Utility function for retrieving the text value of an array of DOM nodes - * @param {Array|Element} elem - */ -getText = Sizzle.getText = function( elem ) { - var node, - ret = "", - i = 0, - nodeType = elem.nodeType; - - if ( !nodeType ) { - // If no nodeType, this is expected to be an array - while ( (node = elem[i++]) ) { - // Do not traverse comment nodes - ret += getText( node ); - } - } else if ( nodeType === 1 || nodeType === 9 || nodeType === 11 ) { - // Use textContent for elements - // innerText usage removed for consistency of new lines (jQuery #11153) - if ( typeof elem.textContent === "string" ) { - return elem.textContent; - } else { - // Traverse its children - for ( elem = elem.firstChild; elem; elem = elem.nextSibling ) { - ret += getText( elem ); - } - } - } else if ( nodeType === 3 || nodeType === 4 ) { - return elem.nodeValue; - } - // Do not include comment or processing instruction nodes - - return ret; -}; - -Expr = Sizzle.selectors = { - - // Can be adjusted by the user - cacheLength: 50, - - createPseudo: markFunction, - - match: matchExpr, - - attrHandle: {}, - - find: {}, - - relative: { - ">": { dir: "parentNode", first: true }, - " ": { dir: "parentNode" }, - "+": { dir: "previousSibling", first: true }, - "~": { dir: "previousSibling" } - }, - - preFilter: { - "ATTR": function( match ) { - match[1] = match[1].replace( runescape, funescape ); - - // Move the given value to match[3] whether quoted or unquoted - match[3] = ( match[3] || match[4] || match[5] || "" ).replace( runescape, funescape ); - - if ( match[2] === "~=" ) { - match[3] = " " + match[3] + " "; - } - - return match.slice( 0, 4 ); - }, - - "CHILD": function( match ) { - /* matches from matchExpr["CHILD"] - 1 type (only|nth|...) - 2 what (child|of-type) - 3 argument (even|odd|\d*|\d*n([+-]\d+)?|...) - 4 xn-component of xn+y argument ([+-]?\d*n|) - 5 sign of xn-component - 6 x of xn-component - 7 sign of y-component - 8 y of y-component - */ - match[1] = match[1].toLowerCase(); - - if ( match[1].slice( 0, 3 ) === "nth" ) { - // nth-* requires argument - if ( !match[3] ) { - Sizzle.error( match[0] ); - } - - // numeric x and y parameters for Expr.filter.CHILD - // remember that false/true cast respectively to 0/1 - match[4] = +( match[4] ? match[5] + (match[6] || 1) : 2 * ( match[3] === "even" || match[3] === "odd" ) ); - match[5] = +( ( match[7] + match[8] ) || match[3] === "odd" ); - - // other types prohibit arguments - } else if ( match[3] ) { - Sizzle.error( match[0] ); - } - - return match; - }, - - "PSEUDO": function( match ) { - var excess, - unquoted = !match[6] && match[2]; - - if ( matchExpr["CHILD"].test( match[0] ) ) { - return null; - } - - // Accept quoted arguments as-is - if ( match[3] ) { - match[2] = match[4] || match[5] || ""; - - // Strip excess characters from unquoted arguments - } else if ( unquoted && rpseudo.test( unquoted ) && - // Get excess from tokenize (recursively) - (excess = tokenize( unquoted, true )) && - // advance to the next closing parenthesis - (excess = unquoted.indexOf( ")", unquoted.length - excess ) - unquoted.length) ) { - - // excess is a negative index - match[0] = match[0].slice( 0, excess ); - match[2] = unquoted.slice( 0, excess ); - } - - // Return only captures needed by the pseudo filter method (type and argument) - return match.slice( 0, 3 ); - } - }, - - filter: { - - "TAG": function( nodeNameSelector ) { - var nodeName = nodeNameSelector.replace( runescape, funescape ).toLowerCase(); - return nodeNameSelector === "*" ? - function() { return true; } : - function( elem ) { - return elem.nodeName && elem.nodeName.toLowerCase() === nodeName; - }; - }, - - "CLASS": function( className ) { - var pattern = classCache[ className + " " ]; - - return pattern || - (pattern = new RegExp( "(^|" + whitespace + ")" + className + "(" + whitespace + "|$)" )) && - classCache( className, function( elem ) { - return pattern.test( typeof elem.className === "string" && elem.className || typeof elem.getAttribute !== "undefined" && elem.getAttribute("class") || "" ); - }); - }, - - "ATTR": function( name, operator, check ) { - return function( elem ) { - var result = Sizzle.attr( elem, name ); - - if ( result == null ) { - return operator === "!="; - } - if ( !operator ) { - return true; - } - - result += ""; - - return operator === "=" ? result === check : - operator === "!=" ? result !== check : - operator === "^=" ? check && result.indexOf( check ) === 0 : - operator === "*=" ? check && result.indexOf( check ) > -1 : - operator === "$=" ? check && result.slice( -check.length ) === check : - operator === "~=" ? ( " " + result.replace( rwhitespace, " " ) + " " ).indexOf( check ) > -1 : - operator === "|=" ? result === check || result.slice( 0, check.length + 1 ) === check + "-" : - false; - }; - }, - - "CHILD": function( type, what, argument, first, last ) { - var simple = type.slice( 0, 3 ) !== "nth", - forward = type.slice( -4 ) !== "last", - ofType = what === "of-type"; - - return first === 1 && last === 0 ? - - // Shortcut for :nth-*(n) - function( elem ) { - return !!elem.parentNode; - } : - - function( elem, context, xml ) { - var cache, uniqueCache, outerCache, node, nodeIndex, start, - dir = simple !== forward ? "nextSibling" : "previousSibling", - parent = elem.parentNode, - name = ofType && elem.nodeName.toLowerCase(), - useCache = !xml && !ofType, - diff = false; - - if ( parent ) { - - // :(first|last|only)-(child|of-type) - if ( simple ) { - while ( dir ) { - node = elem; - while ( (node = node[ dir ]) ) { - if ( ofType ? - node.nodeName.toLowerCase() === name : - node.nodeType === 1 ) { - - return false; - } - } - // Reverse direction for :only-* (if we haven't yet done so) - start = dir = type === "only" && !start && "nextSibling"; - } - return true; - } - - start = [ forward ? parent.firstChild : parent.lastChild ]; - - // non-xml :nth-child(...) stores cache data on `parent` - if ( forward && useCache ) { - - // Seek `elem` from a previously-cached index - - // ...in a gzip-friendly way - node = parent; - outerCache = node[ expando ] || (node[ expando ] = {}); - - // Support: IE <9 only - // Defend against cloned attroperties (jQuery gh-1709) - uniqueCache = outerCache[ node.uniqueID ] || - (outerCache[ node.uniqueID ] = {}); - - cache = uniqueCache[ type ] || []; - nodeIndex = cache[ 0 ] === dirruns && cache[ 1 ]; - diff = nodeIndex && cache[ 2 ]; - node = nodeIndex && parent.childNodes[ nodeIndex ]; - - while ( (node = ++nodeIndex && node && node[ dir ] || - - // Fallback to seeking `elem` from the start - (diff = nodeIndex = 0) || start.pop()) ) { - - // When found, cache indexes on `parent` and break - if ( node.nodeType === 1 && ++diff && node === elem ) { - uniqueCache[ type ] = [ dirruns, nodeIndex, diff ]; - break; - } - } - - } else { - // Use previously-cached element index if available - if ( useCache ) { - // ...in a gzip-friendly way - node = elem; - outerCache = node[ expando ] || (node[ expando ] = {}); - - // Support: IE <9 only - // Defend against cloned attroperties (jQuery gh-1709) - uniqueCache = outerCache[ node.uniqueID ] || - (outerCache[ node.uniqueID ] = {}); - - cache = uniqueCache[ type ] || []; - nodeIndex = cache[ 0 ] === dirruns && cache[ 1 ]; - diff = nodeIndex; - } - - // xml :nth-child(...) - // or :nth-last-child(...) or :nth(-last)?-of-type(...) - if ( diff === false ) { - // Use the same loop as above to seek `elem` from the start - while ( (node = ++nodeIndex && node && node[ dir ] || - (diff = nodeIndex = 0) || start.pop()) ) { - - if ( ( ofType ? - node.nodeName.toLowerCase() === name : - node.nodeType === 1 ) && - ++diff ) { - - // Cache the index of each encountered element - if ( useCache ) { - outerCache = node[ expando ] || (node[ expando ] = {}); - - // Support: IE <9 only - // Defend against cloned attroperties (jQuery gh-1709) - uniqueCache = outerCache[ node.uniqueID ] || - (outerCache[ node.uniqueID ] = {}); - - uniqueCache[ type ] = [ dirruns, diff ]; - } - - if ( node === elem ) { - break; - } - } - } - } - } - - // Incorporate the offset, then check against cycle size - diff -= last; - return diff === first || ( diff % first === 0 && diff / first >= 0 ); - } - }; - }, - - "PSEUDO": function( pseudo, argument ) { - // pseudo-class names are case-insensitive - // http://www.w3.org/TR/selectors/#pseudo-classes - // Prioritize by case sensitivity in case custom pseudos are added with uppercase letters - // Remember that setFilters inherits from pseudos - var args, - fn = Expr.pseudos[ pseudo ] || Expr.setFilters[ pseudo.toLowerCase() ] || - Sizzle.error( "unsupported pseudo: " + pseudo ); - - // The user may use createPseudo to indicate that - // arguments are needed to create the filter function - // just as Sizzle does - if ( fn[ expando ] ) { - return fn( argument ); - } - - // But maintain support for old signatures - if ( fn.length > 1 ) { - args = [ pseudo, pseudo, "", argument ]; - return Expr.setFilters.hasOwnProperty( pseudo.toLowerCase() ) ? - markFunction(function( seed, matches ) { - var idx, - matched = fn( seed, argument ), - i = matched.length; - while ( i-- ) { - idx = indexOf( seed, matched[i] ); - seed[ idx ] = !( matches[ idx ] = matched[i] ); - } - }) : - function( elem ) { - return fn( elem, 0, args ); - }; - } - - return fn; - } - }, - - pseudos: { - // Potentially complex pseudos - "not": markFunction(function( selector ) { - // Trim the selector passed to compile - // to avoid treating leading and trailing - // spaces as combinators - var input = [], - results = [], - matcher = compile( selector.replace( rtrim, "$1" ) ); - - return matcher[ expando ] ? - markFunction(function( seed, matches, context, xml ) { - var elem, - unmatched = matcher( seed, null, xml, [] ), - i = seed.length; - - // Match elements unmatched by `matcher` - while ( i-- ) { - if ( (elem = unmatched[i]) ) { - seed[i] = !(matches[i] = elem); - } - } - }) : - function( elem, context, xml ) { - input[0] = elem; - matcher( input, null, xml, results ); - // Don't keep the element (issue #299) - input[0] = null; - return !results.pop(); - }; - }), - - "has": markFunction(function( selector ) { - return function( elem ) { - return Sizzle( selector, elem ).length > 0; - }; - }), - - "contains": markFunction(function( text ) { - text = text.replace( runescape, funescape ); - return function( elem ) { - return ( elem.textContent || getText( elem ) ).indexOf( text ) > -1; - }; - }), - - // "Whether an element is represented by a :lang() selector - // is based solely on the element's language value - // being equal to the identifier C, - // or beginning with the identifier C immediately followed by "-". - // The matching of C against the element's language value is performed case-insensitively. - // The identifier C does not have to be a valid language name." - // http://www.w3.org/TR/selectors/#lang-pseudo - "lang": markFunction( function( lang ) { - // lang value must be a valid identifier - if ( !ridentifier.test(lang || "") ) { - Sizzle.error( "unsupported lang: " + lang ); - } - lang = lang.replace( runescape, funescape ).toLowerCase(); - return function( elem ) { - var elemLang; - do { - if ( (elemLang = documentIsHTML ? - elem.lang : - elem.getAttribute("xml:lang") || elem.getAttribute("lang")) ) { - - elemLang = elemLang.toLowerCase(); - return elemLang === lang || elemLang.indexOf( lang + "-" ) === 0; - } - } while ( (elem = elem.parentNode) && elem.nodeType === 1 ); - return false; - }; - }), - - // Miscellaneous - "target": function( elem ) { - var hash = window.location && window.location.hash; - return hash && hash.slice( 1 ) === elem.id; - }, - - "root": function( elem ) { - return elem === docElem; - }, - - "focus": function( elem ) { - return elem === document.activeElement && (!document.hasFocus || document.hasFocus()) && !!(elem.type || elem.href || ~elem.tabIndex); - }, - - // Boolean properties - "enabled": createDisabledPseudo( false ), - "disabled": createDisabledPseudo( true ), - - "checked": function( elem ) { - // In CSS3, :checked should return both checked and selected elements - // http://www.w3.org/TR/2011/REC-css3-selectors-20110929/#checked - var nodeName = elem.nodeName.toLowerCase(); - return (nodeName === "input" && !!elem.checked) || (nodeName === "option" && !!elem.selected); - }, - - "selected": function( elem ) { - // Accessing this property makes selected-by-default - // options in Safari work properly - if ( elem.parentNode ) { - elem.parentNode.selectedIndex; - } - - return elem.selected === true; - }, - - // Contents - "empty": function( elem ) { - // http://www.w3.org/TR/selectors/#empty-pseudo - // :empty is negated by element (1) or content nodes (text: 3; cdata: 4; entity ref: 5), - // but not by others (comment: 8; processing instruction: 7; etc.) - // nodeType < 6 works because attributes (2) do not appear as children - for ( elem = elem.firstChild; elem; elem = elem.nextSibling ) { - if ( elem.nodeType < 6 ) { - return false; - } - } - return true; - }, - - "parent": function( elem ) { - return !Expr.pseudos["empty"]( elem ); - }, - - // Element/input types - "header": function( elem ) { - return rheader.test( elem.nodeName ); - }, - - "input": function( elem ) { - return rinputs.test( elem.nodeName ); - }, - - "button": function( elem ) { - var name = elem.nodeName.toLowerCase(); - return name === "input" && elem.type === "button" || name === "button"; - }, - - "text": function( elem ) { - var attr; - return elem.nodeName.toLowerCase() === "input" && - elem.type === "text" && - - // Support: IE<8 - // New HTML5 attribute values (e.g., "search") appear with elem.type === "text" - ( (attr = elem.getAttribute("type")) == null || attr.toLowerCase() === "text" ); - }, - - // Position-in-collection - "first": createPositionalPseudo(function() { - return [ 0 ]; - }), - - "last": createPositionalPseudo(function( matchIndexes, length ) { - return [ length - 1 ]; - }), - - "eq": createPositionalPseudo(function( matchIndexes, length, argument ) { - return [ argument < 0 ? argument + length : argument ]; - }), - - "even": createPositionalPseudo(function( matchIndexes, length ) { - var i = 0; - for ( ; i < length; i += 2 ) { - matchIndexes.push( i ); - } - return matchIndexes; - }), - - "odd": createPositionalPseudo(function( matchIndexes, length ) { - var i = 1; - for ( ; i < length; i += 2 ) { - matchIndexes.push( i ); - } - return matchIndexes; - }), - - "lt": createPositionalPseudo(function( matchIndexes, length, argument ) { - var i = argument < 0 ? - argument + length : - argument > length ? - length : - argument; - for ( ; --i >= 0; ) { - matchIndexes.push( i ); - } - return matchIndexes; - }), - - "gt": createPositionalPseudo(function( matchIndexes, length, argument ) { - var i = argument < 0 ? argument + length : argument; - for ( ; ++i < length; ) { - matchIndexes.push( i ); - } - return matchIndexes; - }) - } -}; - -Expr.pseudos["nth"] = Expr.pseudos["eq"]; - -// Add button/input type pseudos -for ( i in { radio: true, checkbox: true, file: true, password: true, image: true } ) { - Expr.pseudos[ i ] = createInputPseudo( i ); -} -for ( i in { submit: true, reset: true } ) { - Expr.pseudos[ i ] = createButtonPseudo( i ); -} - -// Easy API for creating new setFilters -function setFilters() {} -setFilters.prototype = Expr.filters = Expr.pseudos; -Expr.setFilters = new setFilters(); - -tokenize = Sizzle.tokenize = function( selector, parseOnly ) { - var matched, match, tokens, type, - soFar, groups, preFilters, - cached = tokenCache[ selector + " " ]; - - if ( cached ) { - return parseOnly ? 0 : cached.slice( 0 ); - } - - soFar = selector; - groups = []; - preFilters = Expr.preFilter; - - while ( soFar ) { - - // Comma and first run - if ( !matched || (match = rcomma.exec( soFar )) ) { - if ( match ) { - // Don't consume trailing commas as valid - soFar = soFar.slice( match[0].length ) || soFar; - } - groups.push( (tokens = []) ); - } - - matched = false; - - // Combinators - if ( (match = rcombinators.exec( soFar )) ) { - matched = match.shift(); - tokens.push({ - value: matched, - // Cast descendant combinators to space - type: match[0].replace( rtrim, " " ) - }); - soFar = soFar.slice( matched.length ); - } - - // Filters - for ( type in Expr.filter ) { - if ( (match = matchExpr[ type ].exec( soFar )) && (!preFilters[ type ] || - (match = preFilters[ type ]( match ))) ) { - matched = match.shift(); - tokens.push({ - value: matched, - type: type, - matches: match - }); - soFar = soFar.slice( matched.length ); - } - } - - if ( !matched ) { - break; - } - } - - // Return the length of the invalid excess - // if we're just parsing - // Otherwise, throw an error or return tokens - return parseOnly ? - soFar.length : - soFar ? - Sizzle.error( selector ) : - // Cache the tokens - tokenCache( selector, groups ).slice( 0 ); -}; - -function toSelector( tokens ) { - var i = 0, - len = tokens.length, - selector = ""; - for ( ; i < len; i++ ) { - selector += tokens[i].value; - } - return selector; -} - -function addCombinator( matcher, combinator, base ) { - var dir = combinator.dir, - skip = combinator.next, - key = skip || dir, - checkNonElements = base && key === "parentNode", - doneName = done++; - - return combinator.first ? - // Check against closest ancestor/preceding element - function( elem, context, xml ) { - while ( (elem = elem[ dir ]) ) { - if ( elem.nodeType === 1 || checkNonElements ) { - return matcher( elem, context, xml ); - } - } - return false; - } : - - // Check against all ancestor/preceding elements - function( elem, context, xml ) { - var oldCache, uniqueCache, outerCache, - newCache = [ dirruns, doneName ]; - - // We can't set arbitrary data on XML nodes, so they don't benefit from combinator caching - if ( xml ) { - while ( (elem = elem[ dir ]) ) { - if ( elem.nodeType === 1 || checkNonElements ) { - if ( matcher( elem, context, xml ) ) { - return true; - } - } - } - } else { - while ( (elem = elem[ dir ]) ) { - if ( elem.nodeType === 1 || checkNonElements ) { - outerCache = elem[ expando ] || (elem[ expando ] = {}); - - // Support: IE <9 only - // Defend against cloned attroperties (jQuery gh-1709) - uniqueCache = outerCache[ elem.uniqueID ] || (outerCache[ elem.uniqueID ] = {}); - - if ( skip && skip === elem.nodeName.toLowerCase() ) { - elem = elem[ dir ] || elem; - } else if ( (oldCache = uniqueCache[ key ]) && - oldCache[ 0 ] === dirruns && oldCache[ 1 ] === doneName ) { - - // Assign to newCache so results back-propagate to previous elements - return (newCache[ 2 ] = oldCache[ 2 ]); - } else { - // Reuse newcache so results back-propagate to previous elements - uniqueCache[ key ] = newCache; - - // A match means we're done; a fail means we have to keep checking - if ( (newCache[ 2 ] = matcher( elem, context, xml )) ) { - return true; - } - } - } - } - } - return false; - }; -} - -function elementMatcher( matchers ) { - return matchers.length > 1 ? - function( elem, context, xml ) { - var i = matchers.length; - while ( i-- ) { - if ( !matchers[i]( elem, context, xml ) ) { - return false; - } - } - return true; - } : - matchers[0]; -} - -function multipleContexts( selector, contexts, results ) { - var i = 0, - len = contexts.length; - for ( ; i < len; i++ ) { - Sizzle( selector, contexts[i], results ); - } - return results; -} - -function condense( unmatched, map, filter, context, xml ) { - var elem, - newUnmatched = [], - i = 0, - len = unmatched.length, - mapped = map != null; - - for ( ; i < len; i++ ) { - if ( (elem = unmatched[i]) ) { - if ( !filter || filter( elem, context, xml ) ) { - newUnmatched.push( elem ); - if ( mapped ) { - map.push( i ); - } - } - } - } - - return newUnmatched; -} - -function setMatcher( preFilter, selector, matcher, postFilter, postFinder, postSelector ) { - if ( postFilter && !postFilter[ expando ] ) { - postFilter = setMatcher( postFilter ); - } - if ( postFinder && !postFinder[ expando ] ) { - postFinder = setMatcher( postFinder, postSelector ); - } - return markFunction(function( seed, results, context, xml ) { - var temp, i, elem, - preMap = [], - postMap = [], - preexisting = results.length, - - // Get initial elements from seed or context - elems = seed || multipleContexts( selector || "*", context.nodeType ? [ context ] : context, [] ), - - // Prefilter to get matcher input, preserving a map for seed-results synchronization - matcherIn = preFilter && ( seed || !selector ) ? - condense( elems, preMap, preFilter, context, xml ) : - elems, - - matcherOut = matcher ? - // If we have a postFinder, or filtered seed, or non-seed postFilter or preexisting results, - postFinder || ( seed ? preFilter : preexisting || postFilter ) ? - - // ...intermediate processing is necessary - [] : - - // ...otherwise use results directly - results : - matcherIn; - - // Find primary matches - if ( matcher ) { - matcher( matcherIn, matcherOut, context, xml ); - } - - // Apply postFilter - if ( postFilter ) { - temp = condense( matcherOut, postMap ); - postFilter( temp, [], context, xml ); - - // Un-match failing elements by moving them back to matcherIn - i = temp.length; - while ( i-- ) { - if ( (elem = temp[i]) ) { - matcherOut[ postMap[i] ] = !(matcherIn[ postMap[i] ] = elem); - } - } - } - - if ( seed ) { - if ( postFinder || preFilter ) { - if ( postFinder ) { - // Get the final matcherOut by condensing this intermediate into postFinder contexts - temp = []; - i = matcherOut.length; - while ( i-- ) { - if ( (elem = matcherOut[i]) ) { - // Restore matcherIn since elem is not yet a final match - temp.push( (matcherIn[i] = elem) ); - } - } - postFinder( null, (matcherOut = []), temp, xml ); - } - - // Move matched elements from seed to results to keep them synchronized - i = matcherOut.length; - while ( i-- ) { - if ( (elem = matcherOut[i]) && - (temp = postFinder ? indexOf( seed, elem ) : preMap[i]) > -1 ) { - - seed[temp] = !(results[temp] = elem); - } - } - } - - // Add elements to results, through postFinder if defined - } else { - matcherOut = condense( - matcherOut === results ? - matcherOut.splice( preexisting, matcherOut.length ) : - matcherOut - ); - if ( postFinder ) { - postFinder( null, results, matcherOut, xml ); - } else { - push.apply( results, matcherOut ); - } - } - }); -} - -function matcherFromTokens( tokens ) { - var checkContext, matcher, j, - len = tokens.length, - leadingRelative = Expr.relative[ tokens[0].type ], - implicitRelative = leadingRelative || Expr.relative[" "], - i = leadingRelative ? 1 : 0, - - // The foundational matcher ensures that elements are reachable from top-level context(s) - matchContext = addCombinator( function( elem ) { - return elem === checkContext; - }, implicitRelative, true ), - matchAnyContext = addCombinator( function( elem ) { - return indexOf( checkContext, elem ) > -1; - }, implicitRelative, true ), - matchers = [ function( elem, context, xml ) { - var ret = ( !leadingRelative && ( xml || context !== outermostContext ) ) || ( - (checkContext = context).nodeType ? - matchContext( elem, context, xml ) : - matchAnyContext( elem, context, xml ) ); - // Avoid hanging onto element (issue #299) - checkContext = null; - return ret; - } ]; - - for ( ; i < len; i++ ) { - if ( (matcher = Expr.relative[ tokens[i].type ]) ) { - matchers = [ addCombinator(elementMatcher( matchers ), matcher) ]; - } else { - matcher = Expr.filter[ tokens[i].type ].apply( null, tokens[i].matches ); - - // Return special upon seeing a positional matcher - if ( matcher[ expando ] ) { - // Find the next relative operator (if any) for proper handling - j = ++i; - for ( ; j < len; j++ ) { - if ( Expr.relative[ tokens[j].type ] ) { - break; - } - } - return setMatcher( - i > 1 && elementMatcher( matchers ), - i > 1 && toSelector( - // If the preceding token was a descendant combinator, insert an implicit any-element `*` - tokens.slice( 0, i - 1 ).concat({ value: tokens[ i - 2 ].type === " " ? "*" : "" }) - ).replace( rtrim, "$1" ), - matcher, - i < j && matcherFromTokens( tokens.slice( i, j ) ), - j < len && matcherFromTokens( (tokens = tokens.slice( j )) ), - j < len && toSelector( tokens ) - ); - } - matchers.push( matcher ); - } - } - - return elementMatcher( matchers ); -} - -function matcherFromGroupMatchers( elementMatchers, setMatchers ) { - var bySet = setMatchers.length > 0, - byElement = elementMatchers.length > 0, - superMatcher = function( seed, context, xml, results, outermost ) { - var elem, j, matcher, - matchedCount = 0, - i = "0", - unmatched = seed && [], - setMatched = [], - contextBackup = outermostContext, - // We must always have either seed elements or outermost context - elems = seed || byElement && Expr.find["TAG"]( "*", outermost ), - // Use integer dirruns iff this is the outermost matcher - dirrunsUnique = (dirruns += contextBackup == null ? 1 : Math.random() || 0.1), - len = elems.length; - - if ( outermost ) { - outermostContext = context === document || context || outermost; - } - - // Add elements passing elementMatchers directly to results - // Support: IE<9, Safari - // Tolerate NodeList properties (IE: "length"; Safari: ) matching elements by id - for ( ; i !== len && (elem = elems[i]) != null; i++ ) { - if ( byElement && elem ) { - j = 0; - if ( !context && elem.ownerDocument !== document ) { - setDocument( elem ); - xml = !documentIsHTML; - } - while ( (matcher = elementMatchers[j++]) ) { - if ( matcher( elem, context || document, xml) ) { - results.push( elem ); - break; - } - } - if ( outermost ) { - dirruns = dirrunsUnique; - } - } - - // Track unmatched elements for set filters - if ( bySet ) { - // They will have gone through all possible matchers - if ( (elem = !matcher && elem) ) { - matchedCount--; - } - - // Lengthen the array for every element, matched or not - if ( seed ) { - unmatched.push( elem ); - } - } - } - - // `i` is now the count of elements visited above, and adding it to `matchedCount` - // makes the latter nonnegative. - matchedCount += i; - - // Apply set filters to unmatched elements - // NOTE: This can be skipped if there are no unmatched elements (i.e., `matchedCount` - // equals `i`), unless we didn't visit _any_ elements in the above loop because we have - // no element matchers and no seed. - // Incrementing an initially-string "0" `i` allows `i` to remain a string only in that - // case, which will result in a "00" `matchedCount` that differs from `i` but is also - // numerically zero. - if ( bySet && i !== matchedCount ) { - j = 0; - while ( (matcher = setMatchers[j++]) ) { - matcher( unmatched, setMatched, context, xml ); - } - - if ( seed ) { - // Reintegrate element matches to eliminate the need for sorting - if ( matchedCount > 0 ) { - while ( i-- ) { - if ( !(unmatched[i] || setMatched[i]) ) { - setMatched[i] = pop.call( results ); - } - } - } - - // Discard index placeholder values to get only actual matches - setMatched = condense( setMatched ); - } - - // Add matches to results - push.apply( results, setMatched ); - - // Seedless set matches succeeding multiple successful matchers stipulate sorting - if ( outermost && !seed && setMatched.length > 0 && - ( matchedCount + setMatchers.length ) > 1 ) { - - Sizzle.uniqueSort( results ); - } - } - - // Override manipulation of globals by nested matchers - if ( outermost ) { - dirruns = dirrunsUnique; - outermostContext = contextBackup; - } - - return unmatched; - }; - - return bySet ? - markFunction( superMatcher ) : - superMatcher; -} - -compile = Sizzle.compile = function( selector, match /* Internal Use Only */ ) { - var i, - setMatchers = [], - elementMatchers = [], - cached = compilerCache[ selector + " " ]; - - if ( !cached ) { - // Generate a function of recursive functions that can be used to check each element - if ( !match ) { - match = tokenize( selector ); - } - i = match.length; - while ( i-- ) { - cached = matcherFromTokens( match[i] ); - if ( cached[ expando ] ) { - setMatchers.push( cached ); - } else { - elementMatchers.push( cached ); - } - } - - // Cache the compiled function - cached = compilerCache( selector, matcherFromGroupMatchers( elementMatchers, setMatchers ) ); - - // Save selector and tokenization - cached.selector = selector; - } - return cached; -}; - -/** - * A low-level selection function that works with Sizzle's compiled - * selector functions - * @param {String|Function} selector A selector or a pre-compiled - * selector function built with Sizzle.compile - * @param {Element} context - * @param {Array} [results] - * @param {Array} [seed] A set of elements to match against - */ -select = Sizzle.select = function( selector, context, results, seed ) { - var i, tokens, token, type, find, - compiled = typeof selector === "function" && selector, - match = !seed && tokenize( (selector = compiled.selector || selector) ); - - results = results || []; - - // Try to minimize operations if there is only one selector in the list and no seed - // (the latter of which guarantees us context) - if ( match.length === 1 ) { - - // Reduce context if the leading compound selector is an ID - tokens = match[0] = match[0].slice( 0 ); - if ( tokens.length > 2 && (token = tokens[0]).type === "ID" && - context.nodeType === 9 && documentIsHTML && Expr.relative[ tokens[1].type ] ) { - - context = ( Expr.find["ID"]( token.matches[0].replace(runescape, funescape), context ) || [] )[0]; - if ( !context ) { - return results; - - // Precompiled matchers will still verify ancestry, so step up a level - } else if ( compiled ) { - context = context.parentNode; - } - - selector = selector.slice( tokens.shift().value.length ); - } - - // Fetch a seed set for right-to-left matching - i = matchExpr["needsContext"].test( selector ) ? 0 : tokens.length; - while ( i-- ) { - token = tokens[i]; - - // Abort if we hit a combinator - if ( Expr.relative[ (type = token.type) ] ) { - break; - } - if ( (find = Expr.find[ type ]) ) { - // Search, expanding context for leading sibling combinators - if ( (seed = find( - token.matches[0].replace( runescape, funescape ), - rsibling.test( tokens[0].type ) && testContext( context.parentNode ) || context - )) ) { - - // If seed is empty or no tokens remain, we can return early - tokens.splice( i, 1 ); - selector = seed.length && toSelector( tokens ); - if ( !selector ) { - push.apply( results, seed ); - return results; - } - - break; - } - } - } - } - - // Compile and execute a filtering function if one is not provided - // Provide `match` to avoid retokenization if we modified the selector above - ( compiled || compile( selector, match ) )( - seed, - context, - !documentIsHTML, - results, - !context || rsibling.test( selector ) && testContext( context.parentNode ) || context - ); - return results; -}; - -// One-time assignments - -// Sort stability -support.sortStable = expando.split("").sort( sortOrder ).join("") === expando; - -// Support: Chrome 14-35+ -// Always assume duplicates if they aren't passed to the comparison function -support.detectDuplicates = !!hasDuplicate; - -// Initialize against the default document -setDocument(); - -// Support: Webkit<537.32 - Safari 6.0.3/Chrome 25 (fixed in Chrome 27) -// Detached nodes confoundingly follow *each other* -support.sortDetached = assert(function( el ) { - // Should return 1, but returns 4 (following) - return el.compareDocumentPosition( document.createElement("fieldset") ) & 1; -}); - -// Support: IE<8 -// Prevent attribute/property "interpolation" -// https://msdn.microsoft.com/en-us/library/ms536429%28VS.85%29.aspx -if ( !assert(function( el ) { - el.innerHTML = ""; - return el.firstChild.getAttribute("href") === "#" ; -}) ) { - addHandle( "type|href|height|width", function( elem, name, isXML ) { - if ( !isXML ) { - return elem.getAttribute( name, name.toLowerCase() === "type" ? 1 : 2 ); - } - }); -} - -// Support: IE<9 -// Use defaultValue in place of getAttribute("value") -if ( !support.attributes || !assert(function( el ) { - el.innerHTML = ""; - el.firstChild.setAttribute( "value", "" ); - return el.firstChild.getAttribute( "value" ) === ""; -}) ) { - addHandle( "value", function( elem, name, isXML ) { - if ( !isXML && elem.nodeName.toLowerCase() === "input" ) { - return elem.defaultValue; - } - }); -} - -// Support: IE<9 -// Use getAttributeNode to fetch booleans when getAttribute lies -if ( !assert(function( el ) { - return el.getAttribute("disabled") == null; -}) ) { - addHandle( booleans, function( elem, name, isXML ) { - var val; - if ( !isXML ) { - return elem[ name ] === true ? name.toLowerCase() : - (val = elem.getAttributeNode( name )) && val.specified ? - val.value : - null; - } - }); -} - -return Sizzle; - -})( window ); - - - -jQuery.find = Sizzle; -jQuery.expr = Sizzle.selectors; - -// Deprecated -jQuery.expr[ ":" ] = jQuery.expr.pseudos; -jQuery.uniqueSort = jQuery.unique = Sizzle.uniqueSort; -jQuery.text = Sizzle.getText; -jQuery.isXMLDoc = Sizzle.isXML; -jQuery.contains = Sizzle.contains; -jQuery.escapeSelector = Sizzle.escape; - - - - -var dir = function( elem, dir, until ) { - var matched = [], - truncate = until !== undefined; - - while ( ( elem = elem[ dir ] ) && elem.nodeType !== 9 ) { - if ( elem.nodeType === 1 ) { - if ( truncate && jQuery( elem ).is( until ) ) { - break; - } - matched.push( elem ); - } - } - return matched; -}; - - -var siblings = function( n, elem ) { - var matched = []; - - for ( ; n; n = n.nextSibling ) { - if ( n.nodeType === 1 && n !== elem ) { - matched.push( n ); - } - } - - return matched; -}; - - -var rneedsContext = jQuery.expr.match.needsContext; - - - -function nodeName( elem, name ) { - - return elem.nodeName && elem.nodeName.toLowerCase() === name.toLowerCase(); - -}; -var rsingleTag = ( /^<([a-z][^\/\0>:\x20\t\r\n\f]*)[\x20\t\r\n\f]*\/?>(?:<\/\1>|)$/i ); - - - -// Implement the identical functionality for filter and not -function winnow( elements, qualifier, not ) { - if ( isFunction( qualifier ) ) { - return jQuery.grep( elements, function( elem, i ) { - return !!qualifier.call( elem, i, elem ) !== not; - } ); - } - - // Single element - if ( qualifier.nodeType ) { - return jQuery.grep( elements, function( elem ) { - return ( elem === qualifier ) !== not; - } ); - } - - // Arraylike of elements (jQuery, arguments, Array) - if ( typeof qualifier !== "string" ) { - return jQuery.grep( elements, function( elem ) { - return ( indexOf.call( qualifier, elem ) > -1 ) !== not; - } ); - } - - // Filtered directly for both simple and complex selectors - return jQuery.filter( qualifier, elements, not ); -} - -jQuery.filter = function( expr, elems, not ) { - var elem = elems[ 0 ]; - - if ( not ) { - expr = ":not(" + expr + ")"; - } - - if ( elems.length === 1 && elem.nodeType === 1 ) { - return jQuery.find.matchesSelector( elem, expr ) ? [ elem ] : []; - } - - return jQuery.find.matches( expr, jQuery.grep( elems, function( elem ) { - return elem.nodeType === 1; - } ) ); -}; - -jQuery.fn.extend( { - find: function( selector ) { - var i, ret, - len = this.length, - self = this; - - if ( typeof selector !== "string" ) { - return this.pushStack( jQuery( selector ).filter( function() { - for ( i = 0; i < len; i++ ) { - if ( jQuery.contains( self[ i ], this ) ) { - return true; - } - } - } ) ); - } - - ret = this.pushStack( [] ); - - for ( i = 0; i < len; i++ ) { - jQuery.find( selector, self[ i ], ret ); - } - - return len > 1 ? jQuery.uniqueSort( ret ) : ret; - }, - filter: function( selector ) { - return this.pushStack( winnow( this, selector || [], false ) ); - }, - not: function( selector ) { - return this.pushStack( winnow( this, selector || [], true ) ); - }, - is: function( selector ) { - return !!winnow( - this, - - // If this is a positional/relative selector, check membership in the returned set - // so $("p:first").is("p:last") won't return true for a doc with two "p". - typeof selector === "string" && rneedsContext.test( selector ) ? - jQuery( selector ) : - selector || [], - false - ).length; - } -} ); - - -// Initialize a jQuery object - - -// A central reference to the root jQuery(document) -var rootjQuery, - - // A simple way to check for HTML strings - // Prioritize #id over to avoid XSS via location.hash (#9521) - // Strict HTML recognition (#11290: must start with <) - // Shortcut simple #id case for speed - rquickExpr = /^(?:\s*(<[\w\W]+>)[^>]*|#([\w-]+))$/, - - init = jQuery.fn.init = function( selector, context, root ) { - var match, elem; - - // HANDLE: $(""), $(null), $(undefined), $(false) - if ( !selector ) { - return this; - } - - // Method init() accepts an alternate rootjQuery - // so migrate can support jQuery.sub (gh-2101) - root = root || rootjQuery; - - // Handle HTML strings - if ( typeof selector === "string" ) { - if ( selector[ 0 ] === "<" && - selector[ selector.length - 1 ] === ">" && - selector.length >= 3 ) { - - // Assume that strings that start and end with <> are HTML and skip the regex check - match = [ null, selector, null ]; - - } else { - match = rquickExpr.exec( selector ); - } - - // Match html or make sure no context is specified for #id - if ( match && ( match[ 1 ] || !context ) ) { - - // HANDLE: $(html) -> $(array) - if ( match[ 1 ] ) { - context = context instanceof jQuery ? context[ 0 ] : context; - - // Option to run scripts is true for back-compat - // Intentionally let the error be thrown if parseHTML is not present - jQuery.merge( this, jQuery.parseHTML( - match[ 1 ], - context && context.nodeType ? context.ownerDocument || context : document, - true - ) ); - - // HANDLE: $(html, props) - if ( rsingleTag.test( match[ 1 ] ) && jQuery.isPlainObject( context ) ) { - for ( match in context ) { - - // Properties of context are called as methods if possible - if ( isFunction( this[ match ] ) ) { - this[ match ]( context[ match ] ); - - // ...and otherwise set as attributes - } else { - this.attr( match, context[ match ] ); - } - } - } - - return this; - - // HANDLE: $(#id) - } else { - elem = document.getElementById( match[ 2 ] ); - - if ( elem ) { - - // Inject the element directly into the jQuery object - this[ 0 ] = elem; - this.length = 1; - } - return this; - } - - // HANDLE: $(expr, $(...)) - } else if ( !context || context.jquery ) { - return ( context || root ).find( selector ); - - // HANDLE: $(expr, context) - // (which is just equivalent to: $(context).find(expr) - } else { - return this.constructor( context ).find( selector ); - } - - // HANDLE: $(DOMElement) - } else if ( selector.nodeType ) { - this[ 0 ] = selector; - this.length = 1; - return this; - - // HANDLE: $(function) - // Shortcut for document ready - } else if ( isFunction( selector ) ) { - return root.ready !== undefined ? - root.ready( selector ) : - - // Execute immediately if ready is not present - selector( jQuery ); - } - - return jQuery.makeArray( selector, this ); - }; - -// Give the init function the jQuery prototype for later instantiation -init.prototype = jQuery.fn; - -// Initialize central reference -rootjQuery = jQuery( document ); - - -var rparentsprev = /^(?:parents|prev(?:Until|All))/, - - // Methods guaranteed to produce a unique set when starting from a unique set - guaranteedUnique = { - children: true, - contents: true, - next: true, - prev: true - }; - -jQuery.fn.extend( { - has: function( target ) { - var targets = jQuery( target, this ), - l = targets.length; - - return this.filter( function() { - var i = 0; - for ( ; i < l; i++ ) { - if ( jQuery.contains( this, targets[ i ] ) ) { - return true; - } - } - } ); - }, - - closest: function( selectors, context ) { - var cur, - i = 0, - l = this.length, - matched = [], - targets = typeof selectors !== "string" && jQuery( selectors ); - - // Positional selectors never match, since there's no _selection_ context - if ( !rneedsContext.test( selectors ) ) { - for ( ; i < l; i++ ) { - for ( cur = this[ i ]; cur && cur !== context; cur = cur.parentNode ) { - - // Always skip document fragments - if ( cur.nodeType < 11 && ( targets ? - targets.index( cur ) > -1 : - - // Don't pass non-elements to Sizzle - cur.nodeType === 1 && - jQuery.find.matchesSelector( cur, selectors ) ) ) { - - matched.push( cur ); - break; - } - } - } - } - - return this.pushStack( matched.length > 1 ? jQuery.uniqueSort( matched ) : matched ); - }, - - // Determine the position of an element within the set - index: function( elem ) { - - // No argument, return index in parent - if ( !elem ) { - return ( this[ 0 ] && this[ 0 ].parentNode ) ? this.first().prevAll().length : -1; - } - - // Index in selector - if ( typeof elem === "string" ) { - return indexOf.call( jQuery( elem ), this[ 0 ] ); - } - - // Locate the position of the desired element - return indexOf.call( this, - - // If it receives a jQuery object, the first element is used - elem.jquery ? elem[ 0 ] : elem - ); - }, - - add: function( selector, context ) { - return this.pushStack( - jQuery.uniqueSort( - jQuery.merge( this.get(), jQuery( selector, context ) ) - ) - ); - }, - - addBack: function( selector ) { - return this.add( selector == null ? - this.prevObject : this.prevObject.filter( selector ) - ); - } -} ); - -function sibling( cur, dir ) { - while ( ( cur = cur[ dir ] ) && cur.nodeType !== 1 ) {} - return cur; -} - -jQuery.each( { - parent: function( elem ) { - var parent = elem.parentNode; - return parent && parent.nodeType !== 11 ? parent : null; - }, - parents: function( elem ) { - return dir( elem, "parentNode" ); - }, - parentsUntil: function( elem, i, until ) { - return dir( elem, "parentNode", until ); - }, - next: function( elem ) { - return sibling( elem, "nextSibling" ); - }, - prev: function( elem ) { - return sibling( elem, "previousSibling" ); - }, - nextAll: function( elem ) { - return dir( elem, "nextSibling" ); - }, - prevAll: function( elem ) { - return dir( elem, "previousSibling" ); - }, - nextUntil: function( elem, i, until ) { - return dir( elem, "nextSibling", until ); - }, - prevUntil: function( elem, i, until ) { - return dir( elem, "previousSibling", until ); - }, - siblings: function( elem ) { - return siblings( ( elem.parentNode || {} ).firstChild, elem ); - }, - children: function( elem ) { - return siblings( elem.firstChild ); - }, - contents: function( elem ) { - if ( typeof elem.contentDocument !== "undefined" ) { - return elem.contentDocument; - } - - // Support: IE 9 - 11 only, iOS 7 only, Android Browser <=4.3 only - // Treat the template element as a regular one in browsers that - // don't support it. - if ( nodeName( elem, "template" ) ) { - elem = elem.content || elem; - } - - return jQuery.merge( [], elem.childNodes ); - } -}, function( name, fn ) { - jQuery.fn[ name ] = function( until, selector ) { - var matched = jQuery.map( this, fn, until ); - - if ( name.slice( -5 ) !== "Until" ) { - selector = until; - } - - if ( selector && typeof selector === "string" ) { - matched = jQuery.filter( selector, matched ); - } - - if ( this.length > 1 ) { - - // Remove duplicates - if ( !guaranteedUnique[ name ] ) { - jQuery.uniqueSort( matched ); - } - - // Reverse order for parents* and prev-derivatives - if ( rparentsprev.test( name ) ) { - matched.reverse(); - } - } - - return this.pushStack( matched ); - }; -} ); -var rnothtmlwhite = ( /[^\x20\t\r\n\f]+/g ); - - - -// Convert String-formatted options into Object-formatted ones -function createOptions( options ) { - var object = {}; - jQuery.each( options.match( rnothtmlwhite ) || [], function( _, flag ) { - object[ flag ] = true; - } ); - return object; -} - -/* - * Create a callback list using the following parameters: - * - * options: an optional list of space-separated options that will change how - * the callback list behaves or a more traditional option object - * - * By default a callback list will act like an event callback list and can be - * "fired" multiple times. - * - * Possible options: - * - * once: will ensure the callback list can only be fired once (like a Deferred) - * - * memory: will keep track of previous values and will call any callback added - * after the list has been fired right away with the latest "memorized" - * values (like a Deferred) - * - * unique: will ensure a callback can only be added once (no duplicate in the list) - * - * stopOnFalse: interrupt callings when a callback returns false - * - */ -jQuery.Callbacks = function( options ) { - - // Convert options from String-formatted to Object-formatted if needed - // (we check in cache first) - options = typeof options === "string" ? - createOptions( options ) : - jQuery.extend( {}, options ); - - var // Flag to know if list is currently firing - firing, - - // Last fire value for non-forgettable lists - memory, - - // Flag to know if list was already fired - fired, - - // Flag to prevent firing - locked, - - // Actual callback list - list = [], - - // Queue of execution data for repeatable lists - queue = [], - - // Index of currently firing callback (modified by add/remove as needed) - firingIndex = -1, - - // Fire callbacks - fire = function() { - - // Enforce single-firing - locked = locked || options.once; - - // Execute callbacks for all pending executions, - // respecting firingIndex overrides and runtime changes - fired = firing = true; - for ( ; queue.length; firingIndex = -1 ) { - memory = queue.shift(); - while ( ++firingIndex < list.length ) { - - // Run callback and check for early termination - if ( list[ firingIndex ].apply( memory[ 0 ], memory[ 1 ] ) === false && - options.stopOnFalse ) { - - // Jump to end and forget the data so .add doesn't re-fire - firingIndex = list.length; - memory = false; - } - } - } - - // Forget the data if we're done with it - if ( !options.memory ) { - memory = false; - } - - firing = false; - - // Clean up if we're done firing for good - if ( locked ) { - - // Keep an empty list if we have data for future add calls - if ( memory ) { - list = []; - - // Otherwise, this object is spent - } else { - list = ""; - } - } - }, - - // Actual Callbacks object - self = { - - // Add a callback or a collection of callbacks to the list - add: function() { - if ( list ) { - - // If we have memory from a past run, we should fire after adding - if ( memory && !firing ) { - firingIndex = list.length - 1; - queue.push( memory ); - } - - ( function add( args ) { - jQuery.each( args, function( _, arg ) { - if ( isFunction( arg ) ) { - if ( !options.unique || !self.has( arg ) ) { - list.push( arg ); - } - } else if ( arg && arg.length && toType( arg ) !== "string" ) { - - // Inspect recursively - add( arg ); - } - } ); - } )( arguments ); - - if ( memory && !firing ) { - fire(); - } - } - return this; - }, - - // Remove a callback from the list - remove: function() { - jQuery.each( arguments, function( _, arg ) { - var index; - while ( ( index = jQuery.inArray( arg, list, index ) ) > -1 ) { - list.splice( index, 1 ); - - // Handle firing indexes - if ( index <= firingIndex ) { - firingIndex--; - } - } - } ); - return this; - }, - - // Check if a given callback is in the list. - // If no argument is given, return whether or not list has callbacks attached. - has: function( fn ) { - return fn ? - jQuery.inArray( fn, list ) > -1 : - list.length > 0; - }, - - // Remove all callbacks from the list - empty: function() { - if ( list ) { - list = []; - } - return this; - }, - - // Disable .fire and .add - // Abort any current/pending executions - // Clear all callbacks and values - disable: function() { - locked = queue = []; - list = memory = ""; - return this; - }, - disabled: function() { - return !list; - }, - - // Disable .fire - // Also disable .add unless we have memory (since it would have no effect) - // Abort any pending executions - lock: function() { - locked = queue = []; - if ( !memory && !firing ) { - list = memory = ""; - } - return this; - }, - locked: function() { - return !!locked; - }, - - // Call all callbacks with the given context and arguments - fireWith: function( context, args ) { - if ( !locked ) { - args = args || []; - args = [ context, args.slice ? args.slice() : args ]; - queue.push( args ); - if ( !firing ) { - fire(); - } - } - return this; - }, - - // Call all the callbacks with the given arguments - fire: function() { - self.fireWith( this, arguments ); - return this; - }, - - // To know if the callbacks have already been called at least once - fired: function() { - return !!fired; - } - }; - - return self; -}; - - -function Identity( v ) { - return v; -} -function Thrower( ex ) { - throw ex; -} - -function adoptValue( value, resolve, reject, noValue ) { - var method; - - try { - - // Check for promise aspect first to privilege synchronous behavior - if ( value && isFunction( ( method = value.promise ) ) ) { - method.call( value ).done( resolve ).fail( reject ); - - // Other thenables - } else if ( value && isFunction( ( method = value.then ) ) ) { - method.call( value, resolve, reject ); - - // Other non-thenables - } else { - - // Control `resolve` arguments by letting Array#slice cast boolean `noValue` to integer: - // * false: [ value ].slice( 0 ) => resolve( value ) - // * true: [ value ].slice( 1 ) => resolve() - resolve.apply( undefined, [ value ].slice( noValue ) ); - } - - // For Promises/A+, convert exceptions into rejections - // Since jQuery.when doesn't unwrap thenables, we can skip the extra checks appearing in - // Deferred#then to conditionally suppress rejection. - } catch ( value ) { - - // Support: Android 4.0 only - // Strict mode functions invoked without .call/.apply get global-object context - reject.apply( undefined, [ value ] ); - } -} - -jQuery.extend( { - - Deferred: function( func ) { - var tuples = [ - - // action, add listener, callbacks, - // ... .then handlers, argument index, [final state] - [ "notify", "progress", jQuery.Callbacks( "memory" ), - jQuery.Callbacks( "memory" ), 2 ], - [ "resolve", "done", jQuery.Callbacks( "once memory" ), - jQuery.Callbacks( "once memory" ), 0, "resolved" ], - [ "reject", "fail", jQuery.Callbacks( "once memory" ), - jQuery.Callbacks( "once memory" ), 1, "rejected" ] - ], - state = "pending", - promise = { - state: function() { - return state; - }, - always: function() { - deferred.done( arguments ).fail( arguments ); - return this; - }, - "catch": function( fn ) { - return promise.then( null, fn ); - }, - - // Keep pipe for back-compat - pipe: function( /* fnDone, fnFail, fnProgress */ ) { - var fns = arguments; - - return jQuery.Deferred( function( newDefer ) { - jQuery.each( tuples, function( i, tuple ) { - - // Map tuples (progress, done, fail) to arguments (done, fail, progress) - var fn = isFunction( fns[ tuple[ 4 ] ] ) && fns[ tuple[ 4 ] ]; - - // deferred.progress(function() { bind to newDefer or newDefer.notify }) - // deferred.done(function() { bind to newDefer or newDefer.resolve }) - // deferred.fail(function() { bind to newDefer or newDefer.reject }) - deferred[ tuple[ 1 ] ]( function() { - var returned = fn && fn.apply( this, arguments ); - if ( returned && isFunction( returned.promise ) ) { - returned.promise() - .progress( newDefer.notify ) - .done( newDefer.resolve ) - .fail( newDefer.reject ); - } else { - newDefer[ tuple[ 0 ] + "With" ]( - this, - fn ? [ returned ] : arguments - ); - } - } ); - } ); - fns = null; - } ).promise(); - }, - then: function( onFulfilled, onRejected, onProgress ) { - var maxDepth = 0; - function resolve( depth, deferred, handler, special ) { - return function() { - var that = this, - args = arguments, - mightThrow = function() { - var returned, then; - - // Support: Promises/A+ section 2.3.3.3.3 - // https://promisesaplus.com/#point-59 - // Ignore double-resolution attempts - if ( depth < maxDepth ) { - return; - } - - returned = handler.apply( that, args ); - - // Support: Promises/A+ section 2.3.1 - // https://promisesaplus.com/#point-48 - if ( returned === deferred.promise() ) { - throw new TypeError( "Thenable self-resolution" ); - } - - // Support: Promises/A+ sections 2.3.3.1, 3.5 - // https://promisesaplus.com/#point-54 - // https://promisesaplus.com/#point-75 - // Retrieve `then` only once - then = returned && - - // Support: Promises/A+ section 2.3.4 - // https://promisesaplus.com/#point-64 - // Only check objects and functions for thenability - ( typeof returned === "object" || - typeof returned === "function" ) && - returned.then; - - // Handle a returned thenable - if ( isFunction( then ) ) { - - // Special processors (notify) just wait for resolution - if ( special ) { - then.call( - returned, - resolve( maxDepth, deferred, Identity, special ), - resolve( maxDepth, deferred, Thrower, special ) - ); - - // Normal processors (resolve) also hook into progress - } else { - - // ...and disregard older resolution values - maxDepth++; - - then.call( - returned, - resolve( maxDepth, deferred, Identity, special ), - resolve( maxDepth, deferred, Thrower, special ), - resolve( maxDepth, deferred, Identity, - deferred.notifyWith ) - ); - } - - // Handle all other returned values - } else { - - // Only substitute handlers pass on context - // and multiple values (non-spec behavior) - if ( handler !== Identity ) { - that = undefined; - args = [ returned ]; - } - - // Process the value(s) - // Default process is resolve - ( special || deferred.resolveWith )( that, args ); - } - }, - - // Only normal processors (resolve) catch and reject exceptions - process = special ? - mightThrow : - function() { - try { - mightThrow(); - } catch ( e ) { - - if ( jQuery.Deferred.exceptionHook ) { - jQuery.Deferred.exceptionHook( e, - process.stackTrace ); - } - - // Support: Promises/A+ section 2.3.3.3.4.1 - // https://promisesaplus.com/#point-61 - // Ignore post-resolution exceptions - if ( depth + 1 >= maxDepth ) { - - // Only substitute handlers pass on context - // and multiple values (non-spec behavior) - if ( handler !== Thrower ) { - that = undefined; - args = [ e ]; - } - - deferred.rejectWith( that, args ); - } - } - }; - - // Support: Promises/A+ section 2.3.3.3.1 - // https://promisesaplus.com/#point-57 - // Re-resolve promises immediately to dodge false rejection from - // subsequent errors - if ( depth ) { - process(); - } else { - - // Call an optional hook to record the stack, in case of exception - // since it's otherwise lost when execution goes async - if ( jQuery.Deferred.getStackHook ) { - process.stackTrace = jQuery.Deferred.getStackHook(); - } - window.setTimeout( process ); - } - }; - } - - return jQuery.Deferred( function( newDefer ) { - - // progress_handlers.add( ... ) - tuples[ 0 ][ 3 ].add( - resolve( - 0, - newDefer, - isFunction( onProgress ) ? - onProgress : - Identity, - newDefer.notifyWith - ) - ); - - // fulfilled_handlers.add( ... ) - tuples[ 1 ][ 3 ].add( - resolve( - 0, - newDefer, - isFunction( onFulfilled ) ? - onFulfilled : - Identity - ) - ); - - // rejected_handlers.add( ... ) - tuples[ 2 ][ 3 ].add( - resolve( - 0, - newDefer, - isFunction( onRejected ) ? - onRejected : - Thrower - ) - ); - } ).promise(); - }, - - // Get a promise for this deferred - // If obj is provided, the promise aspect is added to the object - promise: function( obj ) { - return obj != null ? jQuery.extend( obj, promise ) : promise; - } - }, - deferred = {}; - - // Add list-specific methods - jQuery.each( tuples, function( i, tuple ) { - var list = tuple[ 2 ], - stateString = tuple[ 5 ]; - - // promise.progress = list.add - // promise.done = list.add - // promise.fail = list.add - promise[ tuple[ 1 ] ] = list.add; - - // Handle state - if ( stateString ) { - list.add( - function() { - - // state = "resolved" (i.e., fulfilled) - // state = "rejected" - state = stateString; - }, - - // rejected_callbacks.disable - // fulfilled_callbacks.disable - tuples[ 3 - i ][ 2 ].disable, - - // rejected_handlers.disable - // fulfilled_handlers.disable - tuples[ 3 - i ][ 3 ].disable, - - // progress_callbacks.lock - tuples[ 0 ][ 2 ].lock, - - // progress_handlers.lock - tuples[ 0 ][ 3 ].lock - ); - } - - // progress_handlers.fire - // fulfilled_handlers.fire - // rejected_handlers.fire - list.add( tuple[ 3 ].fire ); - - // deferred.notify = function() { deferred.notifyWith(...) } - // deferred.resolve = function() { deferred.resolveWith(...) } - // deferred.reject = function() { deferred.rejectWith(...) } - deferred[ tuple[ 0 ] ] = function() { - deferred[ tuple[ 0 ] + "With" ]( this === deferred ? undefined : this, arguments ); - return this; - }; - - // deferred.notifyWith = list.fireWith - // deferred.resolveWith = list.fireWith - // deferred.rejectWith = list.fireWith - deferred[ tuple[ 0 ] + "With" ] = list.fireWith; - } ); - - // Make the deferred a promise - promise.promise( deferred ); - - // Call given func if any - if ( func ) { - func.call( deferred, deferred ); - } - - // All done! - return deferred; - }, - - // Deferred helper - when: function( singleValue ) { - var - - // count of uncompleted subordinates - remaining = arguments.length, - - // count of unprocessed arguments - i = remaining, - - // subordinate fulfillment data - resolveContexts = Array( i ), - resolveValues = slice.call( arguments ), - - // the master Deferred - master = jQuery.Deferred(), - - // subordinate callback factory - updateFunc = function( i ) { - return function( value ) { - resolveContexts[ i ] = this; - resolveValues[ i ] = arguments.length > 1 ? slice.call( arguments ) : value; - if ( !( --remaining ) ) { - master.resolveWith( resolveContexts, resolveValues ); - } - }; - }; - - // Single- and empty arguments are adopted like Promise.resolve - if ( remaining <= 1 ) { - adoptValue( singleValue, master.done( updateFunc( i ) ).resolve, master.reject, - !remaining ); - - // Use .then() to unwrap secondary thenables (cf. gh-3000) - if ( master.state() === "pending" || - isFunction( resolveValues[ i ] && resolveValues[ i ].then ) ) { - - return master.then(); - } - } - - // Multiple arguments are aggregated like Promise.all array elements - while ( i-- ) { - adoptValue( resolveValues[ i ], updateFunc( i ), master.reject ); - } - - return master.promise(); - } -} ); - - -// These usually indicate a programmer mistake during development, -// warn about them ASAP rather than swallowing them by default. -var rerrorNames = /^(Eval|Internal|Range|Reference|Syntax|Type|URI)Error$/; - -jQuery.Deferred.exceptionHook = function( error, stack ) { - - // Support: IE 8 - 9 only - // Console exists when dev tools are open, which can happen at any time - if ( window.console && window.console.warn && error && rerrorNames.test( error.name ) ) { - window.console.warn( "jQuery.Deferred exception: " + error.message, error.stack, stack ); - } -}; - - - - -jQuery.readyException = function( error ) { - window.setTimeout( function() { - throw error; - } ); -}; - - - - -// The deferred used on DOM ready -var readyList = jQuery.Deferred(); - -jQuery.fn.ready = function( fn ) { - - readyList - .then( fn ) - - // Wrap jQuery.readyException in a function so that the lookup - // happens at the time of error handling instead of callback - // registration. - .catch( function( error ) { - jQuery.readyException( error ); - } ); - - return this; -}; - -jQuery.extend( { - - // Is the DOM ready to be used? Set to true once it occurs. - isReady: false, - - // A counter to track how many items to wait for before - // the ready event fires. See #6781 - readyWait: 1, - - // Handle when the DOM is ready - ready: function( wait ) { - - // Abort if there are pending holds or we're already ready - if ( wait === true ? --jQuery.readyWait : jQuery.isReady ) { - return; - } - - // Remember that the DOM is ready - jQuery.isReady = true; - - // If a normal DOM Ready event fired, decrement, and wait if need be - if ( wait !== true && --jQuery.readyWait > 0 ) { - return; - } - - // If there are functions bound, to execute - readyList.resolveWith( document, [ jQuery ] ); - } -} ); - -jQuery.ready.then = readyList.then; - -// The ready event handler and self cleanup method -function completed() { - document.removeEventListener( "DOMContentLoaded", completed ); - window.removeEventListener( "load", completed ); - jQuery.ready(); -} - -// Catch cases where $(document).ready() is called -// after the browser event has already occurred. -// Support: IE <=9 - 10 only -// Older IE sometimes signals "interactive" too soon -if ( document.readyState === "complete" || - ( document.readyState !== "loading" && !document.documentElement.doScroll ) ) { - - // Handle it asynchronously to allow scripts the opportunity to delay ready - window.setTimeout( jQuery.ready ); - -} else { - - // Use the handy event callback - document.addEventListener( "DOMContentLoaded", completed ); - - // A fallback to window.onload, that will always work - window.addEventListener( "load", completed ); -} - - - - -// Multifunctional method to get and set values of a collection -// The value/s can optionally be executed if it's a function -var access = function( elems, fn, key, value, chainable, emptyGet, raw ) { - var i = 0, - len = elems.length, - bulk = key == null; - - // Sets many values - if ( toType( key ) === "object" ) { - chainable = true; - for ( i in key ) { - access( elems, fn, i, key[ i ], true, emptyGet, raw ); - } - - // Sets one value - } else if ( value !== undefined ) { - chainable = true; - - if ( !isFunction( value ) ) { - raw = true; - } - - if ( bulk ) { - - // Bulk operations run against the entire set - if ( raw ) { - fn.call( elems, value ); - fn = null; - - // ...except when executing function values - } else { - bulk = fn; - fn = function( elem, key, value ) { - return bulk.call( jQuery( elem ), value ); - }; - } - } - - if ( fn ) { - for ( ; i < len; i++ ) { - fn( - elems[ i ], key, raw ? - value : - value.call( elems[ i ], i, fn( elems[ i ], key ) ) - ); - } - } - } - - if ( chainable ) { - return elems; - } - - // Gets - if ( bulk ) { - return fn.call( elems ); - } - - return len ? fn( elems[ 0 ], key ) : emptyGet; -}; - - -// Matches dashed string for camelizing -var rmsPrefix = /^-ms-/, - rdashAlpha = /-([a-z])/g; - -// Used by camelCase as callback to replace() -function fcamelCase( all, letter ) { - return letter.toUpperCase(); -} - -// Convert dashed to camelCase; used by the css and data modules -// Support: IE <=9 - 11, Edge 12 - 15 -// Microsoft forgot to hump their vendor prefix (#9572) -function camelCase( string ) { - return string.replace( rmsPrefix, "ms-" ).replace( rdashAlpha, fcamelCase ); -} -var acceptData = function( owner ) { - - // Accepts only: - // - Node - // - Node.ELEMENT_NODE - // - Node.DOCUMENT_NODE - // - Object - // - Any - return owner.nodeType === 1 || owner.nodeType === 9 || !( +owner.nodeType ); -}; - - - - -function Data() { - this.expando = jQuery.expando + Data.uid++; -} - -Data.uid = 1; - -Data.prototype = { - - cache: function( owner ) { - - // Check if the owner object already has a cache - var value = owner[ this.expando ]; - - // If not, create one - if ( !value ) { - value = {}; - - // We can accept data for non-element nodes in modern browsers, - // but we should not, see #8335. - // Always return an empty object. - if ( acceptData( owner ) ) { - - // If it is a node unlikely to be stringify-ed or looped over - // use plain assignment - if ( owner.nodeType ) { - owner[ this.expando ] = value; - - // Otherwise secure it in a non-enumerable property - // configurable must be true to allow the property to be - // deleted when data is removed - } else { - Object.defineProperty( owner, this.expando, { - value: value, - configurable: true - } ); - } - } - } - - return value; - }, - set: function( owner, data, value ) { - var prop, - cache = this.cache( owner ); - - // Handle: [ owner, key, value ] args - // Always use camelCase key (gh-2257) - if ( typeof data === "string" ) { - cache[ camelCase( data ) ] = value; - - // Handle: [ owner, { properties } ] args - } else { - - // Copy the properties one-by-one to the cache object - for ( prop in data ) { - cache[ camelCase( prop ) ] = data[ prop ]; - } - } - return cache; - }, - get: function( owner, key ) { - return key === undefined ? - this.cache( owner ) : - - // Always use camelCase key (gh-2257) - owner[ this.expando ] && owner[ this.expando ][ camelCase( key ) ]; - }, - access: function( owner, key, value ) { - - // In cases where either: - // - // 1. No key was specified - // 2. A string key was specified, but no value provided - // - // Take the "read" path and allow the get method to determine - // which value to return, respectively either: - // - // 1. The entire cache object - // 2. The data stored at the key - // - if ( key === undefined || - ( ( key && typeof key === "string" ) && value === undefined ) ) { - - return this.get( owner, key ); - } - - // When the key is not a string, or both a key and value - // are specified, set or extend (existing objects) with either: - // - // 1. An object of properties - // 2. A key and value - // - this.set( owner, key, value ); - - // Since the "set" path can have two possible entry points - // return the expected data based on which path was taken[*] - return value !== undefined ? value : key; - }, - remove: function( owner, key ) { - var i, - cache = owner[ this.expando ]; - - if ( cache === undefined ) { - return; - } - - if ( key !== undefined ) { - - // Support array or space separated string of keys - if ( Array.isArray( key ) ) { - - // If key is an array of keys... - // We always set camelCase keys, so remove that. - key = key.map( camelCase ); - } else { - key = camelCase( key ); - - // If a key with the spaces exists, use it. - // Otherwise, create an array by matching non-whitespace - key = key in cache ? - [ key ] : - ( key.match( rnothtmlwhite ) || [] ); - } - - i = key.length; - - while ( i-- ) { - delete cache[ key[ i ] ]; - } - } - - // Remove the expando if there's no more data - if ( key === undefined || jQuery.isEmptyObject( cache ) ) { - - // Support: Chrome <=35 - 45 - // Webkit & Blink performance suffers when deleting properties - // from DOM nodes, so set to undefined instead - // https://bugs.chromium.org/p/chromium/issues/detail?id=378607 (bug restricted) - if ( owner.nodeType ) { - owner[ this.expando ] = undefined; - } else { - delete owner[ this.expando ]; - } - } - }, - hasData: function( owner ) { - var cache = owner[ this.expando ]; - return cache !== undefined && !jQuery.isEmptyObject( cache ); - } -}; -var dataPriv = new Data(); - -var dataUser = new Data(); - - - -// Implementation Summary -// -// 1. Enforce API surface and semantic compatibility with 1.9.x branch -// 2. Improve the module's maintainability by reducing the storage -// paths to a single mechanism. -// 3. Use the same single mechanism to support "private" and "user" data. -// 4. _Never_ expose "private" data to user code (TODO: Drop _data, _removeData) -// 5. Avoid exposing implementation details on user objects (eg. expando properties) -// 6. Provide a clear path for implementation upgrade to WeakMap in 2014 - -var rbrace = /^(?:\{[\w\W]*\}|\[[\w\W]*\])$/, - rmultiDash = /[A-Z]/g; - -function getData( data ) { - if ( data === "true" ) { - return true; - } - - if ( data === "false" ) { - return false; - } - - if ( data === "null" ) { - return null; - } - - // Only convert to a number if it doesn't change the string - if ( data === +data + "" ) { - return +data; - } - - if ( rbrace.test( data ) ) { - return JSON.parse( data ); - } - - return data; -} - -function dataAttr( elem, key, data ) { - var name; - - // If nothing was found internally, try to fetch any - // data from the HTML5 data-* attribute - if ( data === undefined && elem.nodeType === 1 ) { - name = "data-" + key.replace( rmultiDash, "-$&" ).toLowerCase(); - data = elem.getAttribute( name ); - - if ( typeof data === "string" ) { - try { - data = getData( data ); - } catch ( e ) {} - - // Make sure we set the data so it isn't changed later - dataUser.set( elem, key, data ); - } else { - data = undefined; - } - } - return data; -} - -jQuery.extend( { - hasData: function( elem ) { - return dataUser.hasData( elem ) || dataPriv.hasData( elem ); - }, - - data: function( elem, name, data ) { - return dataUser.access( elem, name, data ); - }, - - removeData: function( elem, name ) { - dataUser.remove( elem, name ); - }, - - // TODO: Now that all calls to _data and _removeData have been replaced - // with direct calls to dataPriv methods, these can be deprecated. - _data: function( elem, name, data ) { - return dataPriv.access( elem, name, data ); - }, - - _removeData: function( elem, name ) { - dataPriv.remove( elem, name ); - } -} ); - -jQuery.fn.extend( { - data: function( key, value ) { - var i, name, data, - elem = this[ 0 ], - attrs = elem && elem.attributes; - - // Gets all values - if ( key === undefined ) { - if ( this.length ) { - data = dataUser.get( elem ); - - if ( elem.nodeType === 1 && !dataPriv.get( elem, "hasDataAttrs" ) ) { - i = attrs.length; - while ( i-- ) { - - // Support: IE 11 only - // The attrs elements can be null (#14894) - if ( attrs[ i ] ) { - name = attrs[ i ].name; - if ( name.indexOf( "data-" ) === 0 ) { - name = camelCase( name.slice( 5 ) ); - dataAttr( elem, name, data[ name ] ); - } - } - } - dataPriv.set( elem, "hasDataAttrs", true ); - } - } - - return data; - } - - // Sets multiple values - if ( typeof key === "object" ) { - return this.each( function() { - dataUser.set( this, key ); - } ); - } - - return access( this, function( value ) { - var data; - - // The calling jQuery object (element matches) is not empty - // (and therefore has an element appears at this[ 0 ]) and the - // `value` parameter was not undefined. An empty jQuery object - // will result in `undefined` for elem = this[ 0 ] which will - // throw an exception if an attempt to read a data cache is made. - if ( elem && value === undefined ) { - - // Attempt to get data from the cache - // The key will always be camelCased in Data - data = dataUser.get( elem, key ); - if ( data !== undefined ) { - return data; - } - - // Attempt to "discover" the data in - // HTML5 custom data-* attrs - data = dataAttr( elem, key ); - if ( data !== undefined ) { - return data; - } - - // We tried really hard, but the data doesn't exist. - return; - } - - // Set the data... - this.each( function() { - - // We always store the camelCased key - dataUser.set( this, key, value ); - } ); - }, null, value, arguments.length > 1, null, true ); - }, - - removeData: function( key ) { - return this.each( function() { - dataUser.remove( this, key ); - } ); - } -} ); - - -jQuery.extend( { - queue: function( elem, type, data ) { - var queue; - - if ( elem ) { - type = ( type || "fx" ) + "queue"; - queue = dataPriv.get( elem, type ); - - // Speed up dequeue by getting out quickly if this is just a lookup - if ( data ) { - if ( !queue || Array.isArray( data ) ) { - queue = dataPriv.access( elem, type, jQuery.makeArray( data ) ); - } else { - queue.push( data ); - } - } - return queue || []; - } - }, - - dequeue: function( elem, type ) { - type = type || "fx"; - - var queue = jQuery.queue( elem, type ), - startLength = queue.length, - fn = queue.shift(), - hooks = jQuery._queueHooks( elem, type ), - next = function() { - jQuery.dequeue( elem, type ); - }; - - // If the fx queue is dequeued, always remove the progress sentinel - if ( fn === "inprogress" ) { - fn = queue.shift(); - startLength--; - } - - if ( fn ) { - - // Add a progress sentinel to prevent the fx queue from being - // automatically dequeued - if ( type === "fx" ) { - queue.unshift( "inprogress" ); - } - - // Clear up the last queue stop function - delete hooks.stop; - fn.call( elem, next, hooks ); - } - - if ( !startLength && hooks ) { - hooks.empty.fire(); - } - }, - - // Not public - generate a queueHooks object, or return the current one - _queueHooks: function( elem, type ) { - var key = type + "queueHooks"; - return dataPriv.get( elem, key ) || dataPriv.access( elem, key, { - empty: jQuery.Callbacks( "once memory" ).add( function() { - dataPriv.remove( elem, [ type + "queue", key ] ); - } ) - } ); - } -} ); - -jQuery.fn.extend( { - queue: function( type, data ) { - var setter = 2; - - if ( typeof type !== "string" ) { - data = type; - type = "fx"; - setter--; - } - - if ( arguments.length < setter ) { - return jQuery.queue( this[ 0 ], type ); - } - - return data === undefined ? - this : - this.each( function() { - var queue = jQuery.queue( this, type, data ); - - // Ensure a hooks for this queue - jQuery._queueHooks( this, type ); - - if ( type === "fx" && queue[ 0 ] !== "inprogress" ) { - jQuery.dequeue( this, type ); - } - } ); - }, - dequeue: function( type ) { - return this.each( function() { - jQuery.dequeue( this, type ); - } ); - }, - clearQueue: function( type ) { - return this.queue( type || "fx", [] ); - }, - - // Get a promise resolved when queues of a certain type - // are emptied (fx is the type by default) - promise: function( type, obj ) { - var tmp, - count = 1, - defer = jQuery.Deferred(), - elements = this, - i = this.length, - resolve = function() { - if ( !( --count ) ) { - defer.resolveWith( elements, [ elements ] ); - } - }; - - if ( typeof type !== "string" ) { - obj = type; - type = undefined; - } - type = type || "fx"; - - while ( i-- ) { - tmp = dataPriv.get( elements[ i ], type + "queueHooks" ); - if ( tmp && tmp.empty ) { - count++; - tmp.empty.add( resolve ); - } - } - resolve(); - return defer.promise( obj ); - } -} ); -var pnum = ( /[+-]?(?:\d*\.|)\d+(?:[eE][+-]?\d+|)/ ).source; - -var rcssNum = new RegExp( "^(?:([+-])=|)(" + pnum + ")([a-z%]*)$", "i" ); - - -var cssExpand = [ "Top", "Right", "Bottom", "Left" ]; - -var documentElement = document.documentElement; - - - - var isAttached = function( elem ) { - return jQuery.contains( elem.ownerDocument, elem ); - }, - composed = { composed: true }; - - // Support: IE 9 - 11+, Edge 12 - 18+, iOS 10.0 - 10.2 only - // Check attachment across shadow DOM boundaries when possible (gh-3504) - // Support: iOS 10.0-10.2 only - // Early iOS 10 versions support `attachShadow` but not `getRootNode`, - // leading to errors. We need to check for `getRootNode`. - if ( documentElement.getRootNode ) { - isAttached = function( elem ) { - return jQuery.contains( elem.ownerDocument, elem ) || - elem.getRootNode( composed ) === elem.ownerDocument; - }; - } -var isHiddenWithinTree = function( elem, el ) { - - // isHiddenWithinTree might be called from jQuery#filter function; - // in that case, element will be second argument - elem = el || elem; - - // Inline style trumps all - return elem.style.display === "none" || - elem.style.display === "" && - - // Otherwise, check computed style - // Support: Firefox <=43 - 45 - // Disconnected elements can have computed display: none, so first confirm that elem is - // in the document. - isAttached( elem ) && - - jQuery.css( elem, "display" ) === "none"; - }; - -var swap = function( elem, options, callback, args ) { - var ret, name, - old = {}; - - // Remember the old values, and insert the new ones - for ( name in options ) { - old[ name ] = elem.style[ name ]; - elem.style[ name ] = options[ name ]; - } - - ret = callback.apply( elem, args || [] ); - - // Revert the old values - for ( name in options ) { - elem.style[ name ] = old[ name ]; - } - - return ret; -}; - - - - -function adjustCSS( elem, prop, valueParts, tween ) { - var adjusted, scale, - maxIterations = 20, - currentValue = tween ? - function() { - return tween.cur(); - } : - function() { - return jQuery.css( elem, prop, "" ); - }, - initial = currentValue(), - unit = valueParts && valueParts[ 3 ] || ( jQuery.cssNumber[ prop ] ? "" : "px" ), - - // Starting value computation is required for potential unit mismatches - initialInUnit = elem.nodeType && - ( jQuery.cssNumber[ prop ] || unit !== "px" && +initial ) && - rcssNum.exec( jQuery.css( elem, prop ) ); - - if ( initialInUnit && initialInUnit[ 3 ] !== unit ) { - - // Support: Firefox <=54 - // Halve the iteration target value to prevent interference from CSS upper bounds (gh-2144) - initial = initial / 2; - - // Trust units reported by jQuery.css - unit = unit || initialInUnit[ 3 ]; - - // Iteratively approximate from a nonzero starting point - initialInUnit = +initial || 1; - - while ( maxIterations-- ) { - - // Evaluate and update our best guess (doubling guesses that zero out). - // Finish if the scale equals or crosses 1 (making the old*new product non-positive). - jQuery.style( elem, prop, initialInUnit + unit ); - if ( ( 1 - scale ) * ( 1 - ( scale = currentValue() / initial || 0.5 ) ) <= 0 ) { - maxIterations = 0; - } - initialInUnit = initialInUnit / scale; - - } - - initialInUnit = initialInUnit * 2; - jQuery.style( elem, prop, initialInUnit + unit ); - - // Make sure we update the tween properties later on - valueParts = valueParts || []; - } - - if ( valueParts ) { - initialInUnit = +initialInUnit || +initial || 0; - - // Apply relative offset (+=/-=) if specified - adjusted = valueParts[ 1 ] ? - initialInUnit + ( valueParts[ 1 ] + 1 ) * valueParts[ 2 ] : - +valueParts[ 2 ]; - if ( tween ) { - tween.unit = unit; - tween.start = initialInUnit; - tween.end = adjusted; - } - } - return adjusted; -} - - -var defaultDisplayMap = {}; - -function getDefaultDisplay( elem ) { - var temp, - doc = elem.ownerDocument, - nodeName = elem.nodeName, - display = defaultDisplayMap[ nodeName ]; - - if ( display ) { - return display; - } - - temp = doc.body.appendChild( doc.createElement( nodeName ) ); - display = jQuery.css( temp, "display" ); - - temp.parentNode.removeChild( temp ); - - if ( display === "none" ) { - display = "block"; - } - defaultDisplayMap[ nodeName ] = display; - - return display; -} - -function showHide( elements, show ) { - var display, elem, - values = [], - index = 0, - length = elements.length; - - // Determine new display value for elements that need to change - for ( ; index < length; index++ ) { - elem = elements[ index ]; - if ( !elem.style ) { - continue; - } - - display = elem.style.display; - if ( show ) { - - // Since we force visibility upon cascade-hidden elements, an immediate (and slow) - // check is required in this first loop unless we have a nonempty display value (either - // inline or about-to-be-restored) - if ( display === "none" ) { - values[ index ] = dataPriv.get( elem, "display" ) || null; - if ( !values[ index ] ) { - elem.style.display = ""; - } - } - if ( elem.style.display === "" && isHiddenWithinTree( elem ) ) { - values[ index ] = getDefaultDisplay( elem ); - } - } else { - if ( display !== "none" ) { - values[ index ] = "none"; - - // Remember what we're overwriting - dataPriv.set( elem, "display", display ); - } - } - } - - // Set the display of the elements in a second loop to avoid constant reflow - for ( index = 0; index < length; index++ ) { - if ( values[ index ] != null ) { - elements[ index ].style.display = values[ index ]; - } - } - - return elements; -} - -jQuery.fn.extend( { - show: function() { - return showHide( this, true ); - }, - hide: function() { - return showHide( this ); - }, - toggle: function( state ) { - if ( typeof state === "boolean" ) { - return state ? this.show() : this.hide(); - } - - return this.each( function() { - if ( isHiddenWithinTree( this ) ) { - jQuery( this ).show(); - } else { - jQuery( this ).hide(); - } - } ); - } -} ); -var rcheckableType = ( /^(?:checkbox|radio)$/i ); - -var rtagName = ( /<([a-z][^\/\0>\x20\t\r\n\f]*)/i ); - -var rscriptType = ( /^$|^module$|\/(?:java|ecma)script/i ); - - - -// We have to close these tags to support XHTML (#13200) -var wrapMap = { - - // Support: IE <=9 only - option: [ 1, "" ], - - // XHTML parsers do not magically insert elements in the - // same way that tag soup parsers do. So we cannot shorten - // this by omitting or other required elements. - thead: [ 1, "", "
" ], - col: [ 2, "", "
" ], - tr: [ 2, "", "
" ], - td: [ 3, "", "
" ], - - _default: [ 0, "", "" ] -}; - -// Support: IE <=9 only -wrapMap.optgroup = wrapMap.option; - -wrapMap.tbody = wrapMap.tfoot = wrapMap.colgroup = wrapMap.caption = wrapMap.thead; -wrapMap.th = wrapMap.td; - - -function getAll( context, tag ) { - - // Support: IE <=9 - 11 only - // Use typeof to avoid zero-argument method invocation on host objects (#15151) - var ret; - - if ( typeof context.getElementsByTagName !== "undefined" ) { - ret = context.getElementsByTagName( tag || "*" ); - - } else if ( typeof context.querySelectorAll !== "undefined" ) { - ret = context.querySelectorAll( tag || "*" ); - - } else { - ret = []; - } - - if ( tag === undefined || tag && nodeName( context, tag ) ) { - return jQuery.merge( [ context ], ret ); - } - - return ret; -} - - -// Mark scripts as having already been evaluated -function setGlobalEval( elems, refElements ) { - var i = 0, - l = elems.length; - - for ( ; i < l; i++ ) { - dataPriv.set( - elems[ i ], - "globalEval", - !refElements || dataPriv.get( refElements[ i ], "globalEval" ) - ); - } -} - - -var rhtml = /<|&#?\w+;/; - -function buildFragment( elems, context, scripts, selection, ignored ) { - var elem, tmp, tag, wrap, attached, j, - fragment = context.createDocumentFragment(), - nodes = [], - i = 0, - l = elems.length; - - for ( ; i < l; i++ ) { - elem = elems[ i ]; - - if ( elem || elem === 0 ) { - - // Add nodes directly - if ( toType( elem ) === "object" ) { - - // Support: Android <=4.0 only, PhantomJS 1 only - // push.apply(_, arraylike) throws on ancient WebKit - jQuery.merge( nodes, elem.nodeType ? [ elem ] : elem ); - - // Convert non-html into a text node - } else if ( !rhtml.test( elem ) ) { - nodes.push( context.createTextNode( elem ) ); - - // Convert html into DOM nodes - } else { - tmp = tmp || fragment.appendChild( context.createElement( "div" ) ); - - // Deserialize a standard representation - tag = ( rtagName.exec( elem ) || [ "", "" ] )[ 1 ].toLowerCase(); - wrap = wrapMap[ tag ] || wrapMap._default; - tmp.innerHTML = wrap[ 1 ] + jQuery.htmlPrefilter( elem ) + wrap[ 2 ]; - - // Descend through wrappers to the right content - j = wrap[ 0 ]; - while ( j-- ) { - tmp = tmp.lastChild; - } - - // Support: Android <=4.0 only, PhantomJS 1 only - // push.apply(_, arraylike) throws on ancient WebKit - jQuery.merge( nodes, tmp.childNodes ); - - // Remember the top-level container - tmp = fragment.firstChild; - - // Ensure the created nodes are orphaned (#12392) - tmp.textContent = ""; - } - } - } - - // Remove wrapper from fragment - fragment.textContent = ""; - - i = 0; - while ( ( elem = nodes[ i++ ] ) ) { - - // Skip elements already in the context collection (trac-4087) - if ( selection && jQuery.inArray( elem, selection ) > -1 ) { - if ( ignored ) { - ignored.push( elem ); - } - continue; - } - - attached = isAttached( elem ); - - // Append to fragment - tmp = getAll( fragment.appendChild( elem ), "script" ); - - // Preserve script evaluation history - if ( attached ) { - setGlobalEval( tmp ); - } - - // Capture executables - if ( scripts ) { - j = 0; - while ( ( elem = tmp[ j++ ] ) ) { - if ( rscriptType.test( elem.type || "" ) ) { - scripts.push( elem ); - } - } - } - } - - return fragment; -} - - -( function() { - var fragment = document.createDocumentFragment(), - div = fragment.appendChild( document.createElement( "div" ) ), - input = document.createElement( "input" ); - - // Support: Android 4.0 - 4.3 only - // Check state lost if the name is set (#11217) - // Support: Windows Web Apps (WWA) - // `name` and `type` must use .setAttribute for WWA (#14901) - input.setAttribute( "type", "radio" ); - input.setAttribute( "checked", "checked" ); - input.setAttribute( "name", "t" ); - - div.appendChild( input ); - - // Support: Android <=4.1 only - // Older WebKit doesn't clone checked state correctly in fragments - support.checkClone = div.cloneNode( true ).cloneNode( true ).lastChild.checked; - - // Support: IE <=11 only - // Make sure textarea (and checkbox) defaultValue is properly cloned - div.innerHTML = ""; - support.noCloneChecked = !!div.cloneNode( true ).lastChild.defaultValue; -} )(); - - -var - rkeyEvent = /^key/, - rmouseEvent = /^(?:mouse|pointer|contextmenu|drag|drop)|click/, - rtypenamespace = /^([^.]*)(?:\.(.+)|)/; - -function returnTrue() { - return true; -} - -function returnFalse() { - return false; -} - -// Support: IE <=9 - 11+ -// focus() and blur() are asynchronous, except when they are no-op. -// So expect focus to be synchronous when the element is already active, -// and blur to be synchronous when the element is not already active. -// (focus and blur are always synchronous in other supported browsers, -// this just defines when we can count on it). -function expectSync( elem, type ) { - return ( elem === safeActiveElement() ) === ( type === "focus" ); -} - -// Support: IE <=9 only -// Accessing document.activeElement can throw unexpectedly -// https://bugs.jquery.com/ticket/13393 -function safeActiveElement() { - try { - return document.activeElement; - } catch ( err ) { } -} - -function on( elem, types, selector, data, fn, one ) { - var origFn, type; - - // Types can be a map of types/handlers - if ( typeof types === "object" ) { - - // ( types-Object, selector, data ) - if ( typeof selector !== "string" ) { - - // ( types-Object, data ) - data = data || selector; - selector = undefined; - } - for ( type in types ) { - on( elem, type, selector, data, types[ type ], one ); - } - return elem; - } - - if ( data == null && fn == null ) { - - // ( types, fn ) - fn = selector; - data = selector = undefined; - } else if ( fn == null ) { - if ( typeof selector === "string" ) { - - // ( types, selector, fn ) - fn = data; - data = undefined; - } else { - - // ( types, data, fn ) - fn = data; - data = selector; - selector = undefined; - } - } - if ( fn === false ) { - fn = returnFalse; - } else if ( !fn ) { - return elem; - } - - if ( one === 1 ) { - origFn = fn; - fn = function( event ) { - - // Can use an empty set, since event contains the info - jQuery().off( event ); - return origFn.apply( this, arguments ); - }; - - // Use same guid so caller can remove using origFn - fn.guid = origFn.guid || ( origFn.guid = jQuery.guid++ ); - } - return elem.each( function() { - jQuery.event.add( this, types, fn, data, selector ); - } ); -} - -/* - * Helper functions for managing events -- not part of the public interface. - * Props to Dean Edwards' addEvent library for many of the ideas. - */ -jQuery.event = { - - global: {}, - - add: function( elem, types, handler, data, selector ) { - - var handleObjIn, eventHandle, tmp, - events, t, handleObj, - special, handlers, type, namespaces, origType, - elemData = dataPriv.get( elem ); - - // Don't attach events to noData or text/comment nodes (but allow plain objects) - if ( !elemData ) { - return; - } - - // Caller can pass in an object of custom data in lieu of the handler - if ( handler.handler ) { - handleObjIn = handler; - handler = handleObjIn.handler; - selector = handleObjIn.selector; - } - - // Ensure that invalid selectors throw exceptions at attach time - // Evaluate against documentElement in case elem is a non-element node (e.g., document) - if ( selector ) { - jQuery.find.matchesSelector( documentElement, selector ); - } - - // Make sure that the handler has a unique ID, used to find/remove it later - if ( !handler.guid ) { - handler.guid = jQuery.guid++; - } - - // Init the element's event structure and main handler, if this is the first - if ( !( events = elemData.events ) ) { - events = elemData.events = {}; - } - if ( !( eventHandle = elemData.handle ) ) { - eventHandle = elemData.handle = function( e ) { - - // Discard the second event of a jQuery.event.trigger() and - // when an event is called after a page has unloaded - return typeof jQuery !== "undefined" && jQuery.event.triggered !== e.type ? - jQuery.event.dispatch.apply( elem, arguments ) : undefined; - }; - } - - // Handle multiple events separated by a space - types = ( types || "" ).match( rnothtmlwhite ) || [ "" ]; - t = types.length; - while ( t-- ) { - tmp = rtypenamespace.exec( types[ t ] ) || []; - type = origType = tmp[ 1 ]; - namespaces = ( tmp[ 2 ] || "" ).split( "." ).sort(); - - // There *must* be a type, no attaching namespace-only handlers - if ( !type ) { - continue; - } - - // If event changes its type, use the special event handlers for the changed type - special = jQuery.event.special[ type ] || {}; - - // If selector defined, determine special event api type, otherwise given type - type = ( selector ? special.delegateType : special.bindType ) || type; - - // Update special based on newly reset type - special = jQuery.event.special[ type ] || {}; - - // handleObj is passed to all event handlers - handleObj = jQuery.extend( { - type: type, - origType: origType, - data: data, - handler: handler, - guid: handler.guid, - selector: selector, - needsContext: selector && jQuery.expr.match.needsContext.test( selector ), - namespace: namespaces.join( "." ) - }, handleObjIn ); - - // Init the event handler queue if we're the first - if ( !( handlers = events[ type ] ) ) { - handlers = events[ type ] = []; - handlers.delegateCount = 0; - - // Only use addEventListener if the special events handler returns false - if ( !special.setup || - special.setup.call( elem, data, namespaces, eventHandle ) === false ) { - - if ( elem.addEventListener ) { - elem.addEventListener( type, eventHandle ); - } - } - } - - if ( special.add ) { - special.add.call( elem, handleObj ); - - if ( !handleObj.handler.guid ) { - handleObj.handler.guid = handler.guid; - } - } - - // Add to the element's handler list, delegates in front - if ( selector ) { - handlers.splice( handlers.delegateCount++, 0, handleObj ); - } else { - handlers.push( handleObj ); - } - - // Keep track of which events have ever been used, for event optimization - jQuery.event.global[ type ] = true; - } - - }, - - // Detach an event or set of events from an element - remove: function( elem, types, handler, selector, mappedTypes ) { - - var j, origCount, tmp, - events, t, handleObj, - special, handlers, type, namespaces, origType, - elemData = dataPriv.hasData( elem ) && dataPriv.get( elem ); - - if ( !elemData || !( events = elemData.events ) ) { - return; - } - - // Once for each type.namespace in types; type may be omitted - types = ( types || "" ).match( rnothtmlwhite ) || [ "" ]; - t = types.length; - while ( t-- ) { - tmp = rtypenamespace.exec( types[ t ] ) || []; - type = origType = tmp[ 1 ]; - namespaces = ( tmp[ 2 ] || "" ).split( "." ).sort(); - - // Unbind all events (on this namespace, if provided) for the element - if ( !type ) { - for ( type in events ) { - jQuery.event.remove( elem, type + types[ t ], handler, selector, true ); - } - continue; - } - - special = jQuery.event.special[ type ] || {}; - type = ( selector ? special.delegateType : special.bindType ) || type; - handlers = events[ type ] || []; - tmp = tmp[ 2 ] && - new RegExp( "(^|\\.)" + namespaces.join( "\\.(?:.*\\.|)" ) + "(\\.|$)" ); - - // Remove matching events - origCount = j = handlers.length; - while ( j-- ) { - handleObj = handlers[ j ]; - - if ( ( mappedTypes || origType === handleObj.origType ) && - ( !handler || handler.guid === handleObj.guid ) && - ( !tmp || tmp.test( handleObj.namespace ) ) && - ( !selector || selector === handleObj.selector || - selector === "**" && handleObj.selector ) ) { - handlers.splice( j, 1 ); - - if ( handleObj.selector ) { - handlers.delegateCount--; - } - if ( special.remove ) { - special.remove.call( elem, handleObj ); - } - } - } - - // Remove generic event handler if we removed something and no more handlers exist - // (avoids potential for endless recursion during removal of special event handlers) - if ( origCount && !handlers.length ) { - if ( !special.teardown || - special.teardown.call( elem, namespaces, elemData.handle ) === false ) { - - jQuery.removeEvent( elem, type, elemData.handle ); - } - - delete events[ type ]; - } - } - - // Remove data and the expando if it's no longer used - if ( jQuery.isEmptyObject( events ) ) { - dataPriv.remove( elem, "handle events" ); - } - }, - - dispatch: function( nativeEvent ) { - - // Make a writable jQuery.Event from the native event object - var event = jQuery.event.fix( nativeEvent ); - - var i, j, ret, matched, handleObj, handlerQueue, - args = new Array( arguments.length ), - handlers = ( dataPriv.get( this, "events" ) || {} )[ event.type ] || [], - special = jQuery.event.special[ event.type ] || {}; - - // Use the fix-ed jQuery.Event rather than the (read-only) native event - args[ 0 ] = event; - - for ( i = 1; i < arguments.length; i++ ) { - args[ i ] = arguments[ i ]; - } - - event.delegateTarget = this; - - // Call the preDispatch hook for the mapped type, and let it bail if desired - if ( special.preDispatch && special.preDispatch.call( this, event ) === false ) { - return; - } - - // Determine handlers - handlerQueue = jQuery.event.handlers.call( this, event, handlers ); - - // Run delegates first; they may want to stop propagation beneath us - i = 0; - while ( ( matched = handlerQueue[ i++ ] ) && !event.isPropagationStopped() ) { - event.currentTarget = matched.elem; - - j = 0; - while ( ( handleObj = matched.handlers[ j++ ] ) && - !event.isImmediatePropagationStopped() ) { - - // If the event is namespaced, then each handler is only invoked if it is - // specially universal or its namespaces are a superset of the event's. - if ( !event.rnamespace || handleObj.namespace === false || - event.rnamespace.test( handleObj.namespace ) ) { - - event.handleObj = handleObj; - event.data = handleObj.data; - - ret = ( ( jQuery.event.special[ handleObj.origType ] || {} ).handle || - handleObj.handler ).apply( matched.elem, args ); - - if ( ret !== undefined ) { - if ( ( event.result = ret ) === false ) { - event.preventDefault(); - event.stopPropagation(); - } - } - } - } - } - - // Call the postDispatch hook for the mapped type - if ( special.postDispatch ) { - special.postDispatch.call( this, event ); - } - - return event.result; - }, - - handlers: function( event, handlers ) { - var i, handleObj, sel, matchedHandlers, matchedSelectors, - handlerQueue = [], - delegateCount = handlers.delegateCount, - cur = event.target; - - // Find delegate handlers - if ( delegateCount && - - // Support: IE <=9 - // Black-hole SVG instance trees (trac-13180) - cur.nodeType && - - // Support: Firefox <=42 - // Suppress spec-violating clicks indicating a non-primary pointer button (trac-3861) - // https://www.w3.org/TR/DOM-Level-3-Events/#event-type-click - // Support: IE 11 only - // ...but not arrow key "clicks" of radio inputs, which can have `button` -1 (gh-2343) - !( event.type === "click" && event.button >= 1 ) ) { - - for ( ; cur !== this; cur = cur.parentNode || this ) { - - // Don't check non-elements (#13208) - // Don't process clicks on disabled elements (#6911, #8165, #11382, #11764) - if ( cur.nodeType === 1 && !( event.type === "click" && cur.disabled === true ) ) { - matchedHandlers = []; - matchedSelectors = {}; - for ( i = 0; i < delegateCount; i++ ) { - handleObj = handlers[ i ]; - - // Don't conflict with Object.prototype properties (#13203) - sel = handleObj.selector + " "; - - if ( matchedSelectors[ sel ] === undefined ) { - matchedSelectors[ sel ] = handleObj.needsContext ? - jQuery( sel, this ).index( cur ) > -1 : - jQuery.find( sel, this, null, [ cur ] ).length; - } - if ( matchedSelectors[ sel ] ) { - matchedHandlers.push( handleObj ); - } - } - if ( matchedHandlers.length ) { - handlerQueue.push( { elem: cur, handlers: matchedHandlers } ); - } - } - } - } - - // Add the remaining (directly-bound) handlers - cur = this; - if ( delegateCount < handlers.length ) { - handlerQueue.push( { elem: cur, handlers: handlers.slice( delegateCount ) } ); - } - - return handlerQueue; - }, - - addProp: function( name, hook ) { - Object.defineProperty( jQuery.Event.prototype, name, { - enumerable: true, - configurable: true, - - get: isFunction( hook ) ? - function() { - if ( this.originalEvent ) { - return hook( this.originalEvent ); - } - } : - function() { - if ( this.originalEvent ) { - return this.originalEvent[ name ]; - } - }, - - set: function( value ) { - Object.defineProperty( this, name, { - enumerable: true, - configurable: true, - writable: true, - value: value - } ); - } - } ); - }, - - fix: function( originalEvent ) { - return originalEvent[ jQuery.expando ] ? - originalEvent : - new jQuery.Event( originalEvent ); - }, - - special: { - load: { - - // Prevent triggered image.load events from bubbling to window.load - noBubble: true - }, - click: { - - // Utilize native event to ensure correct state for checkable inputs - setup: function( data ) { - - // For mutual compressibility with _default, replace `this` access with a local var. - // `|| data` is dead code meant only to preserve the variable through minification. - var el = this || data; - - // Claim the first handler - if ( rcheckableType.test( el.type ) && - el.click && nodeName( el, "input" ) ) { - - // dataPriv.set( el, "click", ... ) - leverageNative( el, "click", returnTrue ); - } - - // Return false to allow normal processing in the caller - return false; - }, - trigger: function( data ) { - - // For mutual compressibility with _default, replace `this` access with a local var. - // `|| data` is dead code meant only to preserve the variable through minification. - var el = this || data; - - // Force setup before triggering a click - if ( rcheckableType.test( el.type ) && - el.click && nodeName( el, "input" ) ) { - - leverageNative( el, "click" ); - } - - // Return non-false to allow normal event-path propagation - return true; - }, - - // For cross-browser consistency, suppress native .click() on links - // Also prevent it if we're currently inside a leveraged native-event stack - _default: function( event ) { - var target = event.target; - return rcheckableType.test( target.type ) && - target.click && nodeName( target, "input" ) && - dataPriv.get( target, "click" ) || - nodeName( target, "a" ); - } - }, - - beforeunload: { - postDispatch: function( event ) { - - // Support: Firefox 20+ - // Firefox doesn't alert if the returnValue field is not set. - if ( event.result !== undefined && event.originalEvent ) { - event.originalEvent.returnValue = event.result; - } - } - } - } -}; - -// Ensure the presence of an event listener that handles manually-triggered -// synthetic events by interrupting progress until reinvoked in response to -// *native* events that it fires directly, ensuring that state changes have -// already occurred before other listeners are invoked. -function leverageNative( el, type, expectSync ) { - - // Missing expectSync indicates a trigger call, which must force setup through jQuery.event.add - if ( !expectSync ) { - if ( dataPriv.get( el, type ) === undefined ) { - jQuery.event.add( el, type, returnTrue ); - } - return; - } - - // Register the controller as a special universal handler for all event namespaces - dataPriv.set( el, type, false ); - jQuery.event.add( el, type, { - namespace: false, - handler: function( event ) { - var notAsync, result, - saved = dataPriv.get( this, type ); - - if ( ( event.isTrigger & 1 ) && this[ type ] ) { - - // Interrupt processing of the outer synthetic .trigger()ed event - // Saved data should be false in such cases, but might be a leftover capture object - // from an async native handler (gh-4350) - if ( !saved.length ) { - - // Store arguments for use when handling the inner native event - // There will always be at least one argument (an event object), so this array - // will not be confused with a leftover capture object. - saved = slice.call( arguments ); - dataPriv.set( this, type, saved ); - - // Trigger the native event and capture its result - // Support: IE <=9 - 11+ - // focus() and blur() are asynchronous - notAsync = expectSync( this, type ); - this[ type ](); - result = dataPriv.get( this, type ); - if ( saved !== result || notAsync ) { - dataPriv.set( this, type, false ); - } else { - result = {}; - } - if ( saved !== result ) { - - // Cancel the outer synthetic event - event.stopImmediatePropagation(); - event.preventDefault(); - return result.value; - } - - // If this is an inner synthetic event for an event with a bubbling surrogate - // (focus or blur), assume that the surrogate already propagated from triggering the - // native event and prevent that from happening again here. - // This technically gets the ordering wrong w.r.t. to `.trigger()` (in which the - // bubbling surrogate propagates *after* the non-bubbling base), but that seems - // less bad than duplication. - } else if ( ( jQuery.event.special[ type ] || {} ).delegateType ) { - event.stopPropagation(); - } - - // If this is a native event triggered above, everything is now in order - // Fire an inner synthetic event with the original arguments - } else if ( saved.length ) { - - // ...and capture the result - dataPriv.set( this, type, { - value: jQuery.event.trigger( - - // Support: IE <=9 - 11+ - // Extend with the prototype to reset the above stopImmediatePropagation() - jQuery.extend( saved[ 0 ], jQuery.Event.prototype ), - saved.slice( 1 ), - this - ) - } ); - - // Abort handling of the native event - event.stopImmediatePropagation(); - } - } - } ); -} - -jQuery.removeEvent = function( elem, type, handle ) { - - // This "if" is needed for plain objects - if ( elem.removeEventListener ) { - elem.removeEventListener( type, handle ); - } -}; - -jQuery.Event = function( src, props ) { - - // Allow instantiation without the 'new' keyword - if ( !( this instanceof jQuery.Event ) ) { - return new jQuery.Event( src, props ); - } - - // Event object - if ( src && src.type ) { - this.originalEvent = src; - this.type = src.type; - - // Events bubbling up the document may have been marked as prevented - // by a handler lower down the tree; reflect the correct value. - this.isDefaultPrevented = src.defaultPrevented || - src.defaultPrevented === undefined && - - // Support: Android <=2.3 only - src.returnValue === false ? - returnTrue : - returnFalse; - - // Create target properties - // Support: Safari <=6 - 7 only - // Target should not be a text node (#504, #13143) - this.target = ( src.target && src.target.nodeType === 3 ) ? - src.target.parentNode : - src.target; - - this.currentTarget = src.currentTarget; - this.relatedTarget = src.relatedTarget; - - // Event type - } else { - this.type = src; - } - - // Put explicitly provided properties onto the event object - if ( props ) { - jQuery.extend( this, props ); - } - - // Create a timestamp if incoming event doesn't have one - this.timeStamp = src && src.timeStamp || Date.now(); - - // Mark it as fixed - this[ jQuery.expando ] = true; -}; - -// jQuery.Event is based on DOM3 Events as specified by the ECMAScript Language Binding -// https://www.w3.org/TR/2003/WD-DOM-Level-3-Events-20030331/ecma-script-binding.html -jQuery.Event.prototype = { - constructor: jQuery.Event, - isDefaultPrevented: returnFalse, - isPropagationStopped: returnFalse, - isImmediatePropagationStopped: returnFalse, - isSimulated: false, - - preventDefault: function() { - var e = this.originalEvent; - - this.isDefaultPrevented = returnTrue; - - if ( e && !this.isSimulated ) { - e.preventDefault(); - } - }, - stopPropagation: function() { - var e = this.originalEvent; - - this.isPropagationStopped = returnTrue; - - if ( e && !this.isSimulated ) { - e.stopPropagation(); - } - }, - stopImmediatePropagation: function() { - var e = this.originalEvent; - - this.isImmediatePropagationStopped = returnTrue; - - if ( e && !this.isSimulated ) { - e.stopImmediatePropagation(); - } - - this.stopPropagation(); - } -}; - -// Includes all common event props including KeyEvent and MouseEvent specific props -jQuery.each( { - altKey: true, - bubbles: true, - cancelable: true, - changedTouches: true, - ctrlKey: true, - detail: true, - eventPhase: true, - metaKey: true, - pageX: true, - pageY: true, - shiftKey: true, - view: true, - "char": true, - code: true, - charCode: true, - key: true, - keyCode: true, - button: true, - buttons: true, - clientX: true, - clientY: true, - offsetX: true, - offsetY: true, - pointerId: true, - pointerType: true, - screenX: true, - screenY: true, - targetTouches: true, - toElement: true, - touches: true, - - which: function( event ) { - var button = event.button; - - // Add which for key events - if ( event.which == null && rkeyEvent.test( event.type ) ) { - return event.charCode != null ? event.charCode : event.keyCode; - } - - // Add which for click: 1 === left; 2 === middle; 3 === right - if ( !event.which && button !== undefined && rmouseEvent.test( event.type ) ) { - if ( button & 1 ) { - return 1; - } - - if ( button & 2 ) { - return 3; - } - - if ( button & 4 ) { - return 2; - } - - return 0; - } - - return event.which; - } -}, jQuery.event.addProp ); - -jQuery.each( { focus: "focusin", blur: "focusout" }, function( type, delegateType ) { - jQuery.event.special[ type ] = { - - // Utilize native event if possible so blur/focus sequence is correct - setup: function() { - - // Claim the first handler - // dataPriv.set( this, "focus", ... ) - // dataPriv.set( this, "blur", ... ) - leverageNative( this, type, expectSync ); - - // Return false to allow normal processing in the caller - return false; - }, - trigger: function() { - - // Force setup before trigger - leverageNative( this, type ); - - // Return non-false to allow normal event-path propagation - return true; - }, - - delegateType: delegateType - }; -} ); - -// Create mouseenter/leave events using mouseover/out and event-time checks -// so that event delegation works in jQuery. -// Do the same for pointerenter/pointerleave and pointerover/pointerout -// -// Support: Safari 7 only -// Safari sends mouseenter too often; see: -// https://bugs.chromium.org/p/chromium/issues/detail?id=470258 -// for the description of the bug (it existed in older Chrome versions as well). -jQuery.each( { - mouseenter: "mouseover", - mouseleave: "mouseout", - pointerenter: "pointerover", - pointerleave: "pointerout" -}, function( orig, fix ) { - jQuery.event.special[ orig ] = { - delegateType: fix, - bindType: fix, - - handle: function( event ) { - var ret, - target = this, - related = event.relatedTarget, - handleObj = event.handleObj; - - // For mouseenter/leave call the handler if related is outside the target. - // NB: No relatedTarget if the mouse left/entered the browser window - if ( !related || ( related !== target && !jQuery.contains( target, related ) ) ) { - event.type = handleObj.origType; - ret = handleObj.handler.apply( this, arguments ); - event.type = fix; - } - return ret; - } - }; -} ); - -jQuery.fn.extend( { - - on: function( types, selector, data, fn ) { - return on( this, types, selector, data, fn ); - }, - one: function( types, selector, data, fn ) { - return on( this, types, selector, data, fn, 1 ); - }, - off: function( types, selector, fn ) { - var handleObj, type; - if ( types && types.preventDefault && types.handleObj ) { - - // ( event ) dispatched jQuery.Event - handleObj = types.handleObj; - jQuery( types.delegateTarget ).off( - handleObj.namespace ? - handleObj.origType + "." + handleObj.namespace : - handleObj.origType, - handleObj.selector, - handleObj.handler - ); - return this; - } - if ( typeof types === "object" ) { - - // ( types-object [, selector] ) - for ( type in types ) { - this.off( type, selector, types[ type ] ); - } - return this; - } - if ( selector === false || typeof selector === "function" ) { - - // ( types [, fn] ) - fn = selector; - selector = undefined; - } - if ( fn === false ) { - fn = returnFalse; - } - return this.each( function() { - jQuery.event.remove( this, types, fn, selector ); - } ); - } -} ); - - -var - - /* eslint-disable max-len */ - - // See https://github.com/eslint/eslint/issues/3229 - rxhtmlTag = /<(?!area|br|col|embed|hr|img|input|link|meta|param)(([a-z][^\/\0>\x20\t\r\n\f]*)[^>]*)\/>/gi, - - /* eslint-enable */ - - // Support: IE <=10 - 11, Edge 12 - 13 only - // In IE/Edge using regex groups here causes severe slowdowns. - // See https://connect.microsoft.com/IE/feedback/details/1736512/ - rnoInnerhtml = /\s*$/g; - -// Prefer a tbody over its parent table for containing new rows -function manipulationTarget( elem, content ) { - if ( nodeName( elem, "table" ) && - nodeName( content.nodeType !== 11 ? content : content.firstChild, "tr" ) ) { - - return jQuery( elem ).children( "tbody" )[ 0 ] || elem; - } - - return elem; -} - -// Replace/restore the type attribute of script elements for safe DOM manipulation -function disableScript( elem ) { - elem.type = ( elem.getAttribute( "type" ) !== null ) + "/" + elem.type; - return elem; -} -function restoreScript( elem ) { - if ( ( elem.type || "" ).slice( 0, 5 ) === "true/" ) { - elem.type = elem.type.slice( 5 ); - } else { - elem.removeAttribute( "type" ); - } - - return elem; -} - -function cloneCopyEvent( src, dest ) { - var i, l, type, pdataOld, pdataCur, udataOld, udataCur, events; - - if ( dest.nodeType !== 1 ) { - return; - } - - // 1. Copy private data: events, handlers, etc. - if ( dataPriv.hasData( src ) ) { - pdataOld = dataPriv.access( src ); - pdataCur = dataPriv.set( dest, pdataOld ); - events = pdataOld.events; - - if ( events ) { - delete pdataCur.handle; - pdataCur.events = {}; - - for ( type in events ) { - for ( i = 0, l = events[ type ].length; i < l; i++ ) { - jQuery.event.add( dest, type, events[ type ][ i ] ); - } - } - } - } - - // 2. Copy user data - if ( dataUser.hasData( src ) ) { - udataOld = dataUser.access( src ); - udataCur = jQuery.extend( {}, udataOld ); - - dataUser.set( dest, udataCur ); - } -} - -// Fix IE bugs, see support tests -function fixInput( src, dest ) { - var nodeName = dest.nodeName.toLowerCase(); - - // Fails to persist the checked state of a cloned checkbox or radio button. - if ( nodeName === "input" && rcheckableType.test( src.type ) ) { - dest.checked = src.checked; - - // Fails to return the selected option to the default selected state when cloning options - } else if ( nodeName === "input" || nodeName === "textarea" ) { - dest.defaultValue = src.defaultValue; - } -} - -function domManip( collection, args, callback, ignored ) { - - // Flatten any nested arrays - args = concat.apply( [], args ); - - var fragment, first, scripts, hasScripts, node, doc, - i = 0, - l = collection.length, - iNoClone = l - 1, - value = args[ 0 ], - valueIsFunction = isFunction( value ); - - // We can't cloneNode fragments that contain checked, in WebKit - if ( valueIsFunction || - ( l > 1 && typeof value === "string" && - !support.checkClone && rchecked.test( value ) ) ) { - return collection.each( function( index ) { - var self = collection.eq( index ); - if ( valueIsFunction ) { - args[ 0 ] = value.call( this, index, self.html() ); - } - domManip( self, args, callback, ignored ); - } ); - } - - if ( l ) { - fragment = buildFragment( args, collection[ 0 ].ownerDocument, false, collection, ignored ); - first = fragment.firstChild; - - if ( fragment.childNodes.length === 1 ) { - fragment = first; - } - - // Require either new content or an interest in ignored elements to invoke the callback - if ( first || ignored ) { - scripts = jQuery.map( getAll( fragment, "script" ), disableScript ); - hasScripts = scripts.length; - - // Use the original fragment for the last item - // instead of the first because it can end up - // being emptied incorrectly in certain situations (#8070). - for ( ; i < l; i++ ) { - node = fragment; - - if ( i !== iNoClone ) { - node = jQuery.clone( node, true, true ); - - // Keep references to cloned scripts for later restoration - if ( hasScripts ) { - - // Support: Android <=4.0 only, PhantomJS 1 only - // push.apply(_, arraylike) throws on ancient WebKit - jQuery.merge( scripts, getAll( node, "script" ) ); - } - } - - callback.call( collection[ i ], node, i ); - } - - if ( hasScripts ) { - doc = scripts[ scripts.length - 1 ].ownerDocument; - - // Reenable scripts - jQuery.map( scripts, restoreScript ); - - // Evaluate executable scripts on first document insertion - for ( i = 0; i < hasScripts; i++ ) { - node = scripts[ i ]; - if ( rscriptType.test( node.type || "" ) && - !dataPriv.access( node, "globalEval" ) && - jQuery.contains( doc, node ) ) { - - if ( node.src && ( node.type || "" ).toLowerCase() !== "module" ) { - - // Optional AJAX dependency, but won't run scripts if not present - if ( jQuery._evalUrl && !node.noModule ) { - jQuery._evalUrl( node.src, { - nonce: node.nonce || node.getAttribute( "nonce" ) - } ); - } - } else { - DOMEval( node.textContent.replace( rcleanScript, "" ), node, doc ); - } - } - } - } - } - } - - return collection; -} - -function remove( elem, selector, keepData ) { - var node, - nodes = selector ? jQuery.filter( selector, elem ) : elem, - i = 0; - - for ( ; ( node = nodes[ i ] ) != null; i++ ) { - if ( !keepData && node.nodeType === 1 ) { - jQuery.cleanData( getAll( node ) ); - } - - if ( node.parentNode ) { - if ( keepData && isAttached( node ) ) { - setGlobalEval( getAll( node, "script" ) ); - } - node.parentNode.removeChild( node ); - } - } - - return elem; -} - -jQuery.extend( { - htmlPrefilter: function( html ) { - return html.replace( rxhtmlTag, "<$1>" ); - }, - - clone: function( elem, dataAndEvents, deepDataAndEvents ) { - var i, l, srcElements, destElements, - clone = elem.cloneNode( true ), - inPage = isAttached( elem ); - - // Fix IE cloning issues - if ( !support.noCloneChecked && ( elem.nodeType === 1 || elem.nodeType === 11 ) && - !jQuery.isXMLDoc( elem ) ) { - - // We eschew Sizzle here for performance reasons: https://jsperf.com/getall-vs-sizzle/2 - destElements = getAll( clone ); - srcElements = getAll( elem ); - - for ( i = 0, l = srcElements.length; i < l; i++ ) { - fixInput( srcElements[ i ], destElements[ i ] ); - } - } - - // Copy the events from the original to the clone - if ( dataAndEvents ) { - if ( deepDataAndEvents ) { - srcElements = srcElements || getAll( elem ); - destElements = destElements || getAll( clone ); - - for ( i = 0, l = srcElements.length; i < l; i++ ) { - cloneCopyEvent( srcElements[ i ], destElements[ i ] ); - } - } else { - cloneCopyEvent( elem, clone ); - } - } - - // Preserve script evaluation history - destElements = getAll( clone, "script" ); - if ( destElements.length > 0 ) { - setGlobalEval( destElements, !inPage && getAll( elem, "script" ) ); - } - - // Return the cloned set - return clone; - }, - - cleanData: function( elems ) { - var data, elem, type, - special = jQuery.event.special, - i = 0; - - for ( ; ( elem = elems[ i ] ) !== undefined; i++ ) { - if ( acceptData( elem ) ) { - if ( ( data = elem[ dataPriv.expando ] ) ) { - if ( data.events ) { - for ( type in data.events ) { - if ( special[ type ] ) { - jQuery.event.remove( elem, type ); - - // This is a shortcut to avoid jQuery.event.remove's overhead - } else { - jQuery.removeEvent( elem, type, data.handle ); - } - } - } - - // Support: Chrome <=35 - 45+ - // Assign undefined instead of using delete, see Data#remove - elem[ dataPriv.expando ] = undefined; - } - if ( elem[ dataUser.expando ] ) { - - // Support: Chrome <=35 - 45+ - // Assign undefined instead of using delete, see Data#remove - elem[ dataUser.expando ] = undefined; - } - } - } - } -} ); - -jQuery.fn.extend( { - detach: function( selector ) { - return remove( this, selector, true ); - }, - - remove: function( selector ) { - return remove( this, selector ); - }, - - text: function( value ) { - return access( this, function( value ) { - return value === undefined ? - jQuery.text( this ) : - this.empty().each( function() { - if ( this.nodeType === 1 || this.nodeType === 11 || this.nodeType === 9 ) { - this.textContent = value; - } - } ); - }, null, value, arguments.length ); - }, - - append: function() { - return domManip( this, arguments, function( elem ) { - if ( this.nodeType === 1 || this.nodeType === 11 || this.nodeType === 9 ) { - var target = manipulationTarget( this, elem ); - target.appendChild( elem ); - } - } ); - }, - - prepend: function() { - return domManip( this, arguments, function( elem ) { - if ( this.nodeType === 1 || this.nodeType === 11 || this.nodeType === 9 ) { - var target = manipulationTarget( this, elem ); - target.insertBefore( elem, target.firstChild ); - } - } ); - }, - - before: function() { - return domManip( this, arguments, function( elem ) { - if ( this.parentNode ) { - this.parentNode.insertBefore( elem, this ); - } - } ); - }, - - after: function() { - return domManip( this, arguments, function( elem ) { - if ( this.parentNode ) { - this.parentNode.insertBefore( elem, this.nextSibling ); - } - } ); - }, - - empty: function() { - var elem, - i = 0; - - for ( ; ( elem = this[ i ] ) != null; i++ ) { - if ( elem.nodeType === 1 ) { - - // Prevent memory leaks - jQuery.cleanData( getAll( elem, false ) ); - - // Remove any remaining nodes - elem.textContent = ""; - } - } - - return this; - }, - - clone: function( dataAndEvents, deepDataAndEvents ) { - dataAndEvents = dataAndEvents == null ? false : dataAndEvents; - deepDataAndEvents = deepDataAndEvents == null ? dataAndEvents : deepDataAndEvents; - - return this.map( function() { - return jQuery.clone( this, dataAndEvents, deepDataAndEvents ); - } ); - }, - - html: function( value ) { - return access( this, function( value ) { - var elem = this[ 0 ] || {}, - i = 0, - l = this.length; - - if ( value === undefined && elem.nodeType === 1 ) { - return elem.innerHTML; - } - - // See if we can take a shortcut and just use innerHTML - if ( typeof value === "string" && !rnoInnerhtml.test( value ) && - !wrapMap[ ( rtagName.exec( value ) || [ "", "" ] )[ 1 ].toLowerCase() ] ) { - - value = jQuery.htmlPrefilter( value ); - - try { - for ( ; i < l; i++ ) { - elem = this[ i ] || {}; - - // Remove element nodes and prevent memory leaks - if ( elem.nodeType === 1 ) { - jQuery.cleanData( getAll( elem, false ) ); - elem.innerHTML = value; - } - } - - elem = 0; - - // If using innerHTML throws an exception, use the fallback method - } catch ( e ) {} - } - - if ( elem ) { - this.empty().append( value ); - } - }, null, value, arguments.length ); - }, - - replaceWith: function() { - var ignored = []; - - // Make the changes, replacing each non-ignored context element with the new content - return domManip( this, arguments, function( elem ) { - var parent = this.parentNode; - - if ( jQuery.inArray( this, ignored ) < 0 ) { - jQuery.cleanData( getAll( this ) ); - if ( parent ) { - parent.replaceChild( elem, this ); - } - } - - // Force callback invocation - }, ignored ); - } -} ); - -jQuery.each( { - appendTo: "append", - prependTo: "prepend", - insertBefore: "before", - insertAfter: "after", - replaceAll: "replaceWith" -}, function( name, original ) { - jQuery.fn[ name ] = function( selector ) { - var elems, - ret = [], - insert = jQuery( selector ), - last = insert.length - 1, - i = 0; - - for ( ; i <= last; i++ ) { - elems = i === last ? this : this.clone( true ); - jQuery( insert[ i ] )[ original ]( elems ); - - // Support: Android <=4.0 only, PhantomJS 1 only - // .get() because push.apply(_, arraylike) throws on ancient WebKit - push.apply( ret, elems.get() ); - } - - return this.pushStack( ret ); - }; -} ); -var rnumnonpx = new RegExp( "^(" + pnum + ")(?!px)[a-z%]+$", "i" ); - -var getStyles = function( elem ) { - - // Support: IE <=11 only, Firefox <=30 (#15098, #14150) - // IE throws on elements created in popups - // FF meanwhile throws on frame elements through "defaultView.getComputedStyle" - var view = elem.ownerDocument.defaultView; - - if ( !view || !view.opener ) { - view = window; - } - - return view.getComputedStyle( elem ); - }; - -var rboxStyle = new RegExp( cssExpand.join( "|" ), "i" ); - - - -( function() { - - // Executing both pixelPosition & boxSizingReliable tests require only one layout - // so they're executed at the same time to save the second computation. - function computeStyleTests() { - - // This is a singleton, we need to execute it only once - if ( !div ) { - return; - } - - container.style.cssText = "position:absolute;left:-11111px;width:60px;" + - "margin-top:1px;padding:0;border:0"; - div.style.cssText = - "position:relative;display:block;box-sizing:border-box;overflow:scroll;" + - "margin:auto;border:1px;padding:1px;" + - "width:60%;top:1%"; - documentElement.appendChild( container ).appendChild( div ); - - var divStyle = window.getComputedStyle( div ); - pixelPositionVal = divStyle.top !== "1%"; - - // Support: Android 4.0 - 4.3 only, Firefox <=3 - 44 - reliableMarginLeftVal = roundPixelMeasures( divStyle.marginLeft ) === 12; - - // Support: Android 4.0 - 4.3 only, Safari <=9.1 - 10.1, iOS <=7.0 - 9.3 - // Some styles come back with percentage values, even though they shouldn't - div.style.right = "60%"; - pixelBoxStylesVal = roundPixelMeasures( divStyle.right ) === 36; - - // Support: IE 9 - 11 only - // Detect misreporting of content dimensions for box-sizing:border-box elements - boxSizingReliableVal = roundPixelMeasures( divStyle.width ) === 36; - - // Support: IE 9 only - // Detect overflow:scroll screwiness (gh-3699) - // Support: Chrome <=64 - // Don't get tricked when zoom affects offsetWidth (gh-4029) - div.style.position = "absolute"; - scrollboxSizeVal = roundPixelMeasures( div.offsetWidth / 3 ) === 12; - - documentElement.removeChild( container ); - - // Nullify the div so it wouldn't be stored in the memory and - // it will also be a sign that checks already performed - div = null; - } - - function roundPixelMeasures( measure ) { - return Math.round( parseFloat( measure ) ); - } - - var pixelPositionVal, boxSizingReliableVal, scrollboxSizeVal, pixelBoxStylesVal, - reliableMarginLeftVal, - container = document.createElement( "div" ), - div = document.createElement( "div" ); - - // Finish early in limited (non-browser) environments - if ( !div.style ) { - return; - } - - // Support: IE <=9 - 11 only - // Style of cloned element affects source element cloned (#8908) - div.style.backgroundClip = "content-box"; - div.cloneNode( true ).style.backgroundClip = ""; - support.clearCloneStyle = div.style.backgroundClip === "content-box"; - - jQuery.extend( support, { - boxSizingReliable: function() { - computeStyleTests(); - return boxSizingReliableVal; - }, - pixelBoxStyles: function() { - computeStyleTests(); - return pixelBoxStylesVal; - }, - pixelPosition: function() { - computeStyleTests(); - return pixelPositionVal; - }, - reliableMarginLeft: function() { - computeStyleTests(); - return reliableMarginLeftVal; - }, - scrollboxSize: function() { - computeStyleTests(); - return scrollboxSizeVal; - } - } ); -} )(); - - -function curCSS( elem, name, computed ) { - var width, minWidth, maxWidth, ret, - - // Support: Firefox 51+ - // Retrieving style before computed somehow - // fixes an issue with getting wrong values - // on detached elements - style = elem.style; - - computed = computed || getStyles( elem ); - - // getPropertyValue is needed for: - // .css('filter') (IE 9 only, #12537) - // .css('--customProperty) (#3144) - if ( computed ) { - ret = computed.getPropertyValue( name ) || computed[ name ]; - - if ( ret === "" && !isAttached( elem ) ) { - ret = jQuery.style( elem, name ); - } - - // A tribute to the "awesome hack by Dean Edwards" - // Android Browser returns percentage for some values, - // but width seems to be reliably pixels. - // This is against the CSSOM draft spec: - // https://drafts.csswg.org/cssom/#resolved-values - if ( !support.pixelBoxStyles() && rnumnonpx.test( ret ) && rboxStyle.test( name ) ) { - - // Remember the original values - width = style.width; - minWidth = style.minWidth; - maxWidth = style.maxWidth; - - // Put in the new values to get a computed value out - style.minWidth = style.maxWidth = style.width = ret; - ret = computed.width; - - // Revert the changed values - style.width = width; - style.minWidth = minWidth; - style.maxWidth = maxWidth; - } - } - - return ret !== undefined ? - - // Support: IE <=9 - 11 only - // IE returns zIndex value as an integer. - ret + "" : - ret; -} - - -function addGetHookIf( conditionFn, hookFn ) { - - // Define the hook, we'll check on the first run if it's really needed. - return { - get: function() { - if ( conditionFn() ) { - - // Hook not needed (or it's not possible to use it due - // to missing dependency), remove it. - delete this.get; - return; - } - - // Hook needed; redefine it so that the support test is not executed again. - return ( this.get = hookFn ).apply( this, arguments ); - } - }; -} - - -var cssPrefixes = [ "Webkit", "Moz", "ms" ], - emptyStyle = document.createElement( "div" ).style, - vendorProps = {}; - -// Return a vendor-prefixed property or undefined -function vendorPropName( name ) { - - // Check for vendor prefixed names - var capName = name[ 0 ].toUpperCase() + name.slice( 1 ), - i = cssPrefixes.length; - - while ( i-- ) { - name = cssPrefixes[ i ] + capName; - if ( name in emptyStyle ) { - return name; - } - } -} - -// Return a potentially-mapped jQuery.cssProps or vendor prefixed property -function finalPropName( name ) { - var final = jQuery.cssProps[ name ] || vendorProps[ name ]; - - if ( final ) { - return final; - } - if ( name in emptyStyle ) { - return name; - } - return vendorProps[ name ] = vendorPropName( name ) || name; -} - - -var - - // Swappable if display is none or starts with table - // except "table", "table-cell", or "table-caption" - // See here for display values: https://developer.mozilla.org/en-US/docs/CSS/display - rdisplayswap = /^(none|table(?!-c[ea]).+)/, - rcustomProp = /^--/, - cssShow = { position: "absolute", visibility: "hidden", display: "block" }, - cssNormalTransform = { - letterSpacing: "0", - fontWeight: "400" - }; - -function setPositiveNumber( elem, value, subtract ) { - - // Any relative (+/-) values have already been - // normalized at this point - var matches = rcssNum.exec( value ); - return matches ? - - // Guard against undefined "subtract", e.g., when used as in cssHooks - Math.max( 0, matches[ 2 ] - ( subtract || 0 ) ) + ( matches[ 3 ] || "px" ) : - value; -} - -function boxModelAdjustment( elem, dimension, box, isBorderBox, styles, computedVal ) { - var i = dimension === "width" ? 1 : 0, - extra = 0, - delta = 0; - - // Adjustment may not be necessary - if ( box === ( isBorderBox ? "border" : "content" ) ) { - return 0; - } - - for ( ; i < 4; i += 2 ) { - - // Both box models exclude margin - if ( box === "margin" ) { - delta += jQuery.css( elem, box + cssExpand[ i ], true, styles ); - } - - // If we get here with a content-box, we're seeking "padding" or "border" or "margin" - if ( !isBorderBox ) { - - // Add padding - delta += jQuery.css( elem, "padding" + cssExpand[ i ], true, styles ); - - // For "border" or "margin", add border - if ( box !== "padding" ) { - delta += jQuery.css( elem, "border" + cssExpand[ i ] + "Width", true, styles ); - - // But still keep track of it otherwise - } else { - extra += jQuery.css( elem, "border" + cssExpand[ i ] + "Width", true, styles ); - } - - // If we get here with a border-box (content + padding + border), we're seeking "content" or - // "padding" or "margin" - } else { - - // For "content", subtract padding - if ( box === "content" ) { - delta -= jQuery.css( elem, "padding" + cssExpand[ i ], true, styles ); - } - - // For "content" or "padding", subtract border - if ( box !== "margin" ) { - delta -= jQuery.css( elem, "border" + cssExpand[ i ] + "Width", true, styles ); - } - } - } - - // Account for positive content-box scroll gutter when requested by providing computedVal - if ( !isBorderBox && computedVal >= 0 ) { - - // offsetWidth/offsetHeight is a rounded sum of content, padding, scroll gutter, and border - // Assuming integer scroll gutter, subtract the rest and round down - delta += Math.max( 0, Math.ceil( - elem[ "offset" + dimension[ 0 ].toUpperCase() + dimension.slice( 1 ) ] - - computedVal - - delta - - extra - - 0.5 - - // If offsetWidth/offsetHeight is unknown, then we can't determine content-box scroll gutter - // Use an explicit zero to avoid NaN (gh-3964) - ) ) || 0; - } - - return delta; -} - -function getWidthOrHeight( elem, dimension, extra ) { - - // Start with computed style - var styles = getStyles( elem ), - - // To avoid forcing a reflow, only fetch boxSizing if we need it (gh-4322). - // Fake content-box until we know it's needed to know the true value. - boxSizingNeeded = !support.boxSizingReliable() || extra, - isBorderBox = boxSizingNeeded && - jQuery.css( elem, "boxSizing", false, styles ) === "border-box", - valueIsBorderBox = isBorderBox, - - val = curCSS( elem, dimension, styles ), - offsetProp = "offset" + dimension[ 0 ].toUpperCase() + dimension.slice( 1 ); - - // Support: Firefox <=54 - // Return a confounding non-pixel value or feign ignorance, as appropriate. - if ( rnumnonpx.test( val ) ) { - if ( !extra ) { - return val; - } - val = "auto"; - } - - - // Fall back to offsetWidth/offsetHeight when value is "auto" - // This happens for inline elements with no explicit setting (gh-3571) - // Support: Android <=4.1 - 4.3 only - // Also use offsetWidth/offsetHeight for misreported inline dimensions (gh-3602) - // Support: IE 9-11 only - // Also use offsetWidth/offsetHeight for when box sizing is unreliable - // We use getClientRects() to check for hidden/disconnected. - // In those cases, the computed value can be trusted to be border-box - if ( ( !support.boxSizingReliable() && isBorderBox || - val === "auto" || - !parseFloat( val ) && jQuery.css( elem, "display", false, styles ) === "inline" ) && - elem.getClientRects().length ) { - - isBorderBox = jQuery.css( elem, "boxSizing", false, styles ) === "border-box"; - - // Where available, offsetWidth/offsetHeight approximate border box dimensions. - // Where not available (e.g., SVG), assume unreliable box-sizing and interpret the - // retrieved value as a content box dimension. - valueIsBorderBox = offsetProp in elem; - if ( valueIsBorderBox ) { - val = elem[ offsetProp ]; - } - } - - // Normalize "" and auto - val = parseFloat( val ) || 0; - - // Adjust for the element's box model - return ( val + - boxModelAdjustment( - elem, - dimension, - extra || ( isBorderBox ? "border" : "content" ), - valueIsBorderBox, - styles, - - // Provide the current computed size to request scroll gutter calculation (gh-3589) - val - ) - ) + "px"; -} - -jQuery.extend( { - - // Add in style property hooks for overriding the default - // behavior of getting and setting a style property - cssHooks: { - opacity: { - get: function( elem, computed ) { - if ( computed ) { - - // We should always get a number back from opacity - var ret = curCSS( elem, "opacity" ); - return ret === "" ? "1" : ret; - } - } - } - }, - - // Don't automatically add "px" to these possibly-unitless properties - cssNumber: { - "animationIterationCount": true, - "columnCount": true, - "fillOpacity": true, - "flexGrow": true, - "flexShrink": true, - "fontWeight": true, - "gridArea": true, - "gridColumn": true, - "gridColumnEnd": true, - "gridColumnStart": true, - "gridRow": true, - "gridRowEnd": true, - "gridRowStart": true, - "lineHeight": true, - "opacity": true, - "order": true, - "orphans": true, - "widows": true, - "zIndex": true, - "zoom": true - }, - - // Add in properties whose names you wish to fix before - // setting or getting the value - cssProps: {}, - - // Get and set the style property on a DOM Node - style: function( elem, name, value, extra ) { - - // Don't set styles on text and comment nodes - if ( !elem || elem.nodeType === 3 || elem.nodeType === 8 || !elem.style ) { - return; - } - - // Make sure that we're working with the right name - var ret, type, hooks, - origName = camelCase( name ), - isCustomProp = rcustomProp.test( name ), - style = elem.style; - - // Make sure that we're working with the right name. We don't - // want to query the value if it is a CSS custom property - // since they are user-defined. - if ( !isCustomProp ) { - name = finalPropName( origName ); - } - - // Gets hook for the prefixed version, then unprefixed version - hooks = jQuery.cssHooks[ name ] || jQuery.cssHooks[ origName ]; - - // Check if we're setting a value - if ( value !== undefined ) { - type = typeof value; - - // Convert "+=" or "-=" to relative numbers (#7345) - if ( type === "string" && ( ret = rcssNum.exec( value ) ) && ret[ 1 ] ) { - value = adjustCSS( elem, name, ret ); - - // Fixes bug #9237 - type = "number"; - } - - // Make sure that null and NaN values aren't set (#7116) - if ( value == null || value !== value ) { - return; - } - - // If a number was passed in, add the unit (except for certain CSS properties) - // The isCustomProp check can be removed in jQuery 4.0 when we only auto-append - // "px" to a few hardcoded values. - if ( type === "number" && !isCustomProp ) { - value += ret && ret[ 3 ] || ( jQuery.cssNumber[ origName ] ? "" : "px" ); - } - - // background-* props affect original clone's values - if ( !support.clearCloneStyle && value === "" && name.indexOf( "background" ) === 0 ) { - style[ name ] = "inherit"; - } - - // If a hook was provided, use that value, otherwise just set the specified value - if ( !hooks || !( "set" in hooks ) || - ( value = hooks.set( elem, value, extra ) ) !== undefined ) { - - if ( isCustomProp ) { - style.setProperty( name, value ); - } else { - style[ name ] = value; - } - } - - } else { - - // If a hook was provided get the non-computed value from there - if ( hooks && "get" in hooks && - ( ret = hooks.get( elem, false, extra ) ) !== undefined ) { - - return ret; - } - - // Otherwise just get the value from the style object - return style[ name ]; - } - }, - - css: function( elem, name, extra, styles ) { - var val, num, hooks, - origName = camelCase( name ), - isCustomProp = rcustomProp.test( name ); - - // Make sure that we're working with the right name. We don't - // want to modify the value if it is a CSS custom property - // since they are user-defined. - if ( !isCustomProp ) { - name = finalPropName( origName ); - } - - // Try prefixed name followed by the unprefixed name - hooks = jQuery.cssHooks[ name ] || jQuery.cssHooks[ origName ]; - - // If a hook was provided get the computed value from there - if ( hooks && "get" in hooks ) { - val = hooks.get( elem, true, extra ); - } - - // Otherwise, if a way to get the computed value exists, use that - if ( val === undefined ) { - val = curCSS( elem, name, styles ); - } - - // Convert "normal" to computed value - if ( val === "normal" && name in cssNormalTransform ) { - val = cssNormalTransform[ name ]; - } - - // Make numeric if forced or a qualifier was provided and val looks numeric - if ( extra === "" || extra ) { - num = parseFloat( val ); - return extra === true || isFinite( num ) ? num || 0 : val; - } - - return val; - } -} ); - -jQuery.each( [ "height", "width" ], function( i, dimension ) { - jQuery.cssHooks[ dimension ] = { - get: function( elem, computed, extra ) { - if ( computed ) { - - // Certain elements can have dimension info if we invisibly show them - // but it must have a current display style that would benefit - return rdisplayswap.test( jQuery.css( elem, "display" ) ) && - - // Support: Safari 8+ - // Table columns in Safari have non-zero offsetWidth & zero - // getBoundingClientRect().width unless display is changed. - // Support: IE <=11 only - // Running getBoundingClientRect on a disconnected node - // in IE throws an error. - ( !elem.getClientRects().length || !elem.getBoundingClientRect().width ) ? - swap( elem, cssShow, function() { - return getWidthOrHeight( elem, dimension, extra ); - } ) : - getWidthOrHeight( elem, dimension, extra ); - } - }, - - set: function( elem, value, extra ) { - var matches, - styles = getStyles( elem ), - - // Only read styles.position if the test has a chance to fail - // to avoid forcing a reflow. - scrollboxSizeBuggy = !support.scrollboxSize() && - styles.position === "absolute", - - // To avoid forcing a reflow, only fetch boxSizing if we need it (gh-3991) - boxSizingNeeded = scrollboxSizeBuggy || extra, - isBorderBox = boxSizingNeeded && - jQuery.css( elem, "boxSizing", false, styles ) === "border-box", - subtract = extra ? - boxModelAdjustment( - elem, - dimension, - extra, - isBorderBox, - styles - ) : - 0; - - // Account for unreliable border-box dimensions by comparing offset* to computed and - // faking a content-box to get border and padding (gh-3699) - if ( isBorderBox && scrollboxSizeBuggy ) { - subtract -= Math.ceil( - elem[ "offset" + dimension[ 0 ].toUpperCase() + dimension.slice( 1 ) ] - - parseFloat( styles[ dimension ] ) - - boxModelAdjustment( elem, dimension, "border", false, styles ) - - 0.5 - ); - } - - // Convert to pixels if value adjustment is needed - if ( subtract && ( matches = rcssNum.exec( value ) ) && - ( matches[ 3 ] || "px" ) !== "px" ) { - - elem.style[ dimension ] = value; - value = jQuery.css( elem, dimension ); - } - - return setPositiveNumber( elem, value, subtract ); - } - }; -} ); - -jQuery.cssHooks.marginLeft = addGetHookIf( support.reliableMarginLeft, - function( elem, computed ) { - if ( computed ) { - return ( parseFloat( curCSS( elem, "marginLeft" ) ) || - elem.getBoundingClientRect().left - - swap( elem, { marginLeft: 0 }, function() { - return elem.getBoundingClientRect().left; - } ) - ) + "px"; - } - } -); - -// These hooks are used by animate to expand properties -jQuery.each( { - margin: "", - padding: "", - border: "Width" -}, function( prefix, suffix ) { - jQuery.cssHooks[ prefix + suffix ] = { - expand: function( value ) { - var i = 0, - expanded = {}, - - // Assumes a single number if not a string - parts = typeof value === "string" ? value.split( " " ) : [ value ]; - - for ( ; i < 4; i++ ) { - expanded[ prefix + cssExpand[ i ] + suffix ] = - parts[ i ] || parts[ i - 2 ] || parts[ 0 ]; - } - - return expanded; - } - }; - - if ( prefix !== "margin" ) { - jQuery.cssHooks[ prefix + suffix ].set = setPositiveNumber; - } -} ); - -jQuery.fn.extend( { - css: function( name, value ) { - return access( this, function( elem, name, value ) { - var styles, len, - map = {}, - i = 0; - - if ( Array.isArray( name ) ) { - styles = getStyles( elem ); - len = name.length; - - for ( ; i < len; i++ ) { - map[ name[ i ] ] = jQuery.css( elem, name[ i ], false, styles ); - } - - return map; - } - - return value !== undefined ? - jQuery.style( elem, name, value ) : - jQuery.css( elem, name ); - }, name, value, arguments.length > 1 ); - } -} ); - - -function Tween( elem, options, prop, end, easing ) { - return new Tween.prototype.init( elem, options, prop, end, easing ); -} -jQuery.Tween = Tween; - -Tween.prototype = { - constructor: Tween, - init: function( elem, options, prop, end, easing, unit ) { - this.elem = elem; - this.prop = prop; - this.easing = easing || jQuery.easing._default; - this.options = options; - this.start = this.now = this.cur(); - this.end = end; - this.unit = unit || ( jQuery.cssNumber[ prop ] ? "" : "px" ); - }, - cur: function() { - var hooks = Tween.propHooks[ this.prop ]; - - return hooks && hooks.get ? - hooks.get( this ) : - Tween.propHooks._default.get( this ); - }, - run: function( percent ) { - var eased, - hooks = Tween.propHooks[ this.prop ]; - - if ( this.options.duration ) { - this.pos = eased = jQuery.easing[ this.easing ]( - percent, this.options.duration * percent, 0, 1, this.options.duration - ); - } else { - this.pos = eased = percent; - } - this.now = ( this.end - this.start ) * eased + this.start; - - if ( this.options.step ) { - this.options.step.call( this.elem, this.now, this ); - } - - if ( hooks && hooks.set ) { - hooks.set( this ); - } else { - Tween.propHooks._default.set( this ); - } - return this; - } -}; - -Tween.prototype.init.prototype = Tween.prototype; - -Tween.propHooks = { - _default: { - get: function( tween ) { - var result; - - // Use a property on the element directly when it is not a DOM element, - // or when there is no matching style property that exists. - if ( tween.elem.nodeType !== 1 || - tween.elem[ tween.prop ] != null && tween.elem.style[ tween.prop ] == null ) { - return tween.elem[ tween.prop ]; - } - - // Passing an empty string as a 3rd parameter to .css will automatically - // attempt a parseFloat and fallback to a string if the parse fails. - // Simple values such as "10px" are parsed to Float; - // complex values such as "rotate(1rad)" are returned as-is. - result = jQuery.css( tween.elem, tween.prop, "" ); - - // Empty strings, null, undefined and "auto" are converted to 0. - return !result || result === "auto" ? 0 : result; - }, - set: function( tween ) { - - // Use step hook for back compat. - // Use cssHook if its there. - // Use .style if available and use plain properties where available. - if ( jQuery.fx.step[ tween.prop ] ) { - jQuery.fx.step[ tween.prop ]( tween ); - } else if ( tween.elem.nodeType === 1 && ( - jQuery.cssHooks[ tween.prop ] || - tween.elem.style[ finalPropName( tween.prop ) ] != null ) ) { - jQuery.style( tween.elem, tween.prop, tween.now + tween.unit ); - } else { - tween.elem[ tween.prop ] = tween.now; - } - } - } -}; - -// Support: IE <=9 only -// Panic based approach to setting things on disconnected nodes -Tween.propHooks.scrollTop = Tween.propHooks.scrollLeft = { - set: function( tween ) { - if ( tween.elem.nodeType && tween.elem.parentNode ) { - tween.elem[ tween.prop ] = tween.now; - } - } -}; - -jQuery.easing = { - linear: function( p ) { - return p; - }, - swing: function( p ) { - return 0.5 - Math.cos( p * Math.PI ) / 2; - }, - _default: "swing" -}; - -jQuery.fx = Tween.prototype.init; - -// Back compat <1.8 extension point -jQuery.fx.step = {}; - - - - -var - fxNow, inProgress, - rfxtypes = /^(?:toggle|show|hide)$/, - rrun = /queueHooks$/; - -function schedule() { - if ( inProgress ) { - if ( document.hidden === false && window.requestAnimationFrame ) { - window.requestAnimationFrame( schedule ); - } else { - window.setTimeout( schedule, jQuery.fx.interval ); - } - - jQuery.fx.tick(); - } -} - -// Animations created synchronously will run synchronously -function createFxNow() { - window.setTimeout( function() { - fxNow = undefined; - } ); - return ( fxNow = Date.now() ); -} - -// Generate parameters to create a standard animation -function genFx( type, includeWidth ) { - var which, - i = 0, - attrs = { height: type }; - - // If we include width, step value is 1 to do all cssExpand values, - // otherwise step value is 2 to skip over Left and Right - includeWidth = includeWidth ? 1 : 0; - for ( ; i < 4; i += 2 - includeWidth ) { - which = cssExpand[ i ]; - attrs[ "margin" + which ] = attrs[ "padding" + which ] = type; - } - - if ( includeWidth ) { - attrs.opacity = attrs.width = type; - } - - return attrs; -} - -function createTween( value, prop, animation ) { - var tween, - collection = ( Animation.tweeners[ prop ] || [] ).concat( Animation.tweeners[ "*" ] ), - index = 0, - length = collection.length; - for ( ; index < length; index++ ) { - if ( ( tween = collection[ index ].call( animation, prop, value ) ) ) { - - // We're done with this property - return tween; - } - } -} - -function defaultPrefilter( elem, props, opts ) { - var prop, value, toggle, hooks, oldfire, propTween, restoreDisplay, display, - isBox = "width" in props || "height" in props, - anim = this, - orig = {}, - style = elem.style, - hidden = elem.nodeType && isHiddenWithinTree( elem ), - dataShow = dataPriv.get( elem, "fxshow" ); - - // Queue-skipping animations hijack the fx hooks - if ( !opts.queue ) { - hooks = jQuery._queueHooks( elem, "fx" ); - if ( hooks.unqueued == null ) { - hooks.unqueued = 0; - oldfire = hooks.empty.fire; - hooks.empty.fire = function() { - if ( !hooks.unqueued ) { - oldfire(); - } - }; - } - hooks.unqueued++; - - anim.always( function() { - - // Ensure the complete handler is called before this completes - anim.always( function() { - hooks.unqueued--; - if ( !jQuery.queue( elem, "fx" ).length ) { - hooks.empty.fire(); - } - } ); - } ); - } - - // Detect show/hide animations - for ( prop in props ) { - value = props[ prop ]; - if ( rfxtypes.test( value ) ) { - delete props[ prop ]; - toggle = toggle || value === "toggle"; - if ( value === ( hidden ? "hide" : "show" ) ) { - - // Pretend to be hidden if this is a "show" and - // there is still data from a stopped show/hide - if ( value === "show" && dataShow && dataShow[ prop ] !== undefined ) { - hidden = true; - - // Ignore all other no-op show/hide data - } else { - continue; - } - } - orig[ prop ] = dataShow && dataShow[ prop ] || jQuery.style( elem, prop ); - } - } - - // Bail out if this is a no-op like .hide().hide() - propTween = !jQuery.isEmptyObject( props ); - if ( !propTween && jQuery.isEmptyObject( orig ) ) { - return; - } - - // Restrict "overflow" and "display" styles during box animations - if ( isBox && elem.nodeType === 1 ) { - - // Support: IE <=9 - 11, Edge 12 - 15 - // Record all 3 overflow attributes because IE does not infer the shorthand - // from identically-valued overflowX and overflowY and Edge just mirrors - // the overflowX value there. - opts.overflow = [ style.overflow, style.overflowX, style.overflowY ]; - - // Identify a display type, preferring old show/hide data over the CSS cascade - restoreDisplay = dataShow && dataShow.display; - if ( restoreDisplay == null ) { - restoreDisplay = dataPriv.get( elem, "display" ); - } - display = jQuery.css( elem, "display" ); - if ( display === "none" ) { - if ( restoreDisplay ) { - display = restoreDisplay; - } else { - - // Get nonempty value(s) by temporarily forcing visibility - showHide( [ elem ], true ); - restoreDisplay = elem.style.display || restoreDisplay; - display = jQuery.css( elem, "display" ); - showHide( [ elem ] ); - } - } - - // Animate inline elements as inline-block - if ( display === "inline" || display === "inline-block" && restoreDisplay != null ) { - if ( jQuery.css( elem, "float" ) === "none" ) { - - // Restore the original display value at the end of pure show/hide animations - if ( !propTween ) { - anim.done( function() { - style.display = restoreDisplay; - } ); - if ( restoreDisplay == null ) { - display = style.display; - restoreDisplay = display === "none" ? "" : display; - } - } - style.display = "inline-block"; - } - } - } - - if ( opts.overflow ) { - style.overflow = "hidden"; - anim.always( function() { - style.overflow = opts.overflow[ 0 ]; - style.overflowX = opts.overflow[ 1 ]; - style.overflowY = opts.overflow[ 2 ]; - } ); - } - - // Implement show/hide animations - propTween = false; - for ( prop in orig ) { - - // General show/hide setup for this element animation - if ( !propTween ) { - if ( dataShow ) { - if ( "hidden" in dataShow ) { - hidden = dataShow.hidden; - } - } else { - dataShow = dataPriv.access( elem, "fxshow", { display: restoreDisplay } ); - } - - // Store hidden/visible for toggle so `.stop().toggle()` "reverses" - if ( toggle ) { - dataShow.hidden = !hidden; - } - - // Show elements before animating them - if ( hidden ) { - showHide( [ elem ], true ); - } - - /* eslint-disable no-loop-func */ - - anim.done( function() { - - /* eslint-enable no-loop-func */ - - // The final step of a "hide" animation is actually hiding the element - if ( !hidden ) { - showHide( [ elem ] ); - } - dataPriv.remove( elem, "fxshow" ); - for ( prop in orig ) { - jQuery.style( elem, prop, orig[ prop ] ); - } - } ); - } - - // Per-property setup - propTween = createTween( hidden ? dataShow[ prop ] : 0, prop, anim ); - if ( !( prop in dataShow ) ) { - dataShow[ prop ] = propTween.start; - if ( hidden ) { - propTween.end = propTween.start; - propTween.start = 0; - } - } - } -} - -function propFilter( props, specialEasing ) { - var index, name, easing, value, hooks; - - // camelCase, specialEasing and expand cssHook pass - for ( index in props ) { - name = camelCase( index ); - easing = specialEasing[ name ]; - value = props[ index ]; - if ( Array.isArray( value ) ) { - easing = value[ 1 ]; - value = props[ index ] = value[ 0 ]; - } - - if ( index !== name ) { - props[ name ] = value; - delete props[ index ]; - } - - hooks = jQuery.cssHooks[ name ]; - if ( hooks && "expand" in hooks ) { - value = hooks.expand( value ); - delete props[ name ]; - - // Not quite $.extend, this won't overwrite existing keys. - // Reusing 'index' because we have the correct "name" - for ( index in value ) { - if ( !( index in props ) ) { - props[ index ] = value[ index ]; - specialEasing[ index ] = easing; - } - } - } else { - specialEasing[ name ] = easing; - } - } -} - -function Animation( elem, properties, options ) { - var result, - stopped, - index = 0, - length = Animation.prefilters.length, - deferred = jQuery.Deferred().always( function() { - - // Don't match elem in the :animated selector - delete tick.elem; - } ), - tick = function() { - if ( stopped ) { - return false; - } - var currentTime = fxNow || createFxNow(), - remaining = Math.max( 0, animation.startTime + animation.duration - currentTime ), - - // Support: Android 2.3 only - // Archaic crash bug won't allow us to use `1 - ( 0.5 || 0 )` (#12497) - temp = remaining / animation.duration || 0, - percent = 1 - temp, - index = 0, - length = animation.tweens.length; - - for ( ; index < length; index++ ) { - animation.tweens[ index ].run( percent ); - } - - deferred.notifyWith( elem, [ animation, percent, remaining ] ); - - // If there's more to do, yield - if ( percent < 1 && length ) { - return remaining; - } - - // If this was an empty animation, synthesize a final progress notification - if ( !length ) { - deferred.notifyWith( elem, [ animation, 1, 0 ] ); - } - - // Resolve the animation and report its conclusion - deferred.resolveWith( elem, [ animation ] ); - return false; - }, - animation = deferred.promise( { - elem: elem, - props: jQuery.extend( {}, properties ), - opts: jQuery.extend( true, { - specialEasing: {}, - easing: jQuery.easing._default - }, options ), - originalProperties: properties, - originalOptions: options, - startTime: fxNow || createFxNow(), - duration: options.duration, - tweens: [], - createTween: function( prop, end ) { - var tween = jQuery.Tween( elem, animation.opts, prop, end, - animation.opts.specialEasing[ prop ] || animation.opts.easing ); - animation.tweens.push( tween ); - return tween; - }, - stop: function( gotoEnd ) { - var index = 0, - - // If we are going to the end, we want to run all the tweens - // otherwise we skip this part - length = gotoEnd ? animation.tweens.length : 0; - if ( stopped ) { - return this; - } - stopped = true; - for ( ; index < length; index++ ) { - animation.tweens[ index ].run( 1 ); - } - - // Resolve when we played the last frame; otherwise, reject - if ( gotoEnd ) { - deferred.notifyWith( elem, [ animation, 1, 0 ] ); - deferred.resolveWith( elem, [ animation, gotoEnd ] ); - } else { - deferred.rejectWith( elem, [ animation, gotoEnd ] ); - } - return this; - } - } ), - props = animation.props; - - propFilter( props, animation.opts.specialEasing ); - - for ( ; index < length; index++ ) { - result = Animation.prefilters[ index ].call( animation, elem, props, animation.opts ); - if ( result ) { - if ( isFunction( result.stop ) ) { - jQuery._queueHooks( animation.elem, animation.opts.queue ).stop = - result.stop.bind( result ); - } - return result; - } - } - - jQuery.map( props, createTween, animation ); - - if ( isFunction( animation.opts.start ) ) { - animation.opts.start.call( elem, animation ); - } - - // Attach callbacks from options - animation - .progress( animation.opts.progress ) - .done( animation.opts.done, animation.opts.complete ) - .fail( animation.opts.fail ) - .always( animation.opts.always ); - - jQuery.fx.timer( - jQuery.extend( tick, { - elem: elem, - anim: animation, - queue: animation.opts.queue - } ) - ); - - return animation; -} - -jQuery.Animation = jQuery.extend( Animation, { - - tweeners: { - "*": [ function( prop, value ) { - var tween = this.createTween( prop, value ); - adjustCSS( tween.elem, prop, rcssNum.exec( value ), tween ); - return tween; - } ] - }, - - tweener: function( props, callback ) { - if ( isFunction( props ) ) { - callback = props; - props = [ "*" ]; - } else { - props = props.match( rnothtmlwhite ); - } - - var prop, - index = 0, - length = props.length; - - for ( ; index < length; index++ ) { - prop = props[ index ]; - Animation.tweeners[ prop ] = Animation.tweeners[ prop ] || []; - Animation.tweeners[ prop ].unshift( callback ); - } - }, - - prefilters: [ defaultPrefilter ], - - prefilter: function( callback, prepend ) { - if ( prepend ) { - Animation.prefilters.unshift( callback ); - } else { - Animation.prefilters.push( callback ); - } - } -} ); - -jQuery.speed = function( speed, easing, fn ) { - var opt = speed && typeof speed === "object" ? jQuery.extend( {}, speed ) : { - complete: fn || !fn && easing || - isFunction( speed ) && speed, - duration: speed, - easing: fn && easing || easing && !isFunction( easing ) && easing - }; - - // Go to the end state if fx are off - if ( jQuery.fx.off ) { - opt.duration = 0; - - } else { - if ( typeof opt.duration !== "number" ) { - if ( opt.duration in jQuery.fx.speeds ) { - opt.duration = jQuery.fx.speeds[ opt.duration ]; - - } else { - opt.duration = jQuery.fx.speeds._default; - } - } - } - - // Normalize opt.queue - true/undefined/null -> "fx" - if ( opt.queue == null || opt.queue === true ) { - opt.queue = "fx"; - } - - // Queueing - opt.old = opt.complete; - - opt.complete = function() { - if ( isFunction( opt.old ) ) { - opt.old.call( this ); - } - - if ( opt.queue ) { - jQuery.dequeue( this, opt.queue ); - } - }; - - return opt; -}; - -jQuery.fn.extend( { - fadeTo: function( speed, to, easing, callback ) { - - // Show any hidden elements after setting opacity to 0 - return this.filter( isHiddenWithinTree ).css( "opacity", 0 ).show() - - // Animate to the value specified - .end().animate( { opacity: to }, speed, easing, callback ); - }, - animate: function( prop, speed, easing, callback ) { - var empty = jQuery.isEmptyObject( prop ), - optall = jQuery.speed( speed, easing, callback ), - doAnimation = function() { - - // Operate on a copy of prop so per-property easing won't be lost - var anim = Animation( this, jQuery.extend( {}, prop ), optall ); - - // Empty animations, or finishing resolves immediately - if ( empty || dataPriv.get( this, "finish" ) ) { - anim.stop( true ); - } - }; - doAnimation.finish = doAnimation; - - return empty || optall.queue === false ? - this.each( doAnimation ) : - this.queue( optall.queue, doAnimation ); - }, - stop: function( type, clearQueue, gotoEnd ) { - var stopQueue = function( hooks ) { - var stop = hooks.stop; - delete hooks.stop; - stop( gotoEnd ); - }; - - if ( typeof type !== "string" ) { - gotoEnd = clearQueue; - clearQueue = type; - type = undefined; - } - if ( clearQueue && type !== false ) { - this.queue( type || "fx", [] ); - } - - return this.each( function() { - var dequeue = true, - index = type != null && type + "queueHooks", - timers = jQuery.timers, - data = dataPriv.get( this ); - - if ( index ) { - if ( data[ index ] && data[ index ].stop ) { - stopQueue( data[ index ] ); - } - } else { - for ( index in data ) { - if ( data[ index ] && data[ index ].stop && rrun.test( index ) ) { - stopQueue( data[ index ] ); - } - } - } - - for ( index = timers.length; index--; ) { - if ( timers[ index ].elem === this && - ( type == null || timers[ index ].queue === type ) ) { - - timers[ index ].anim.stop( gotoEnd ); - dequeue = false; - timers.splice( index, 1 ); - } - } - - // Start the next in the queue if the last step wasn't forced. - // Timers currently will call their complete callbacks, which - // will dequeue but only if they were gotoEnd. - if ( dequeue || !gotoEnd ) { - jQuery.dequeue( this, type ); - } - } ); - }, - finish: function( type ) { - if ( type !== false ) { - type = type || "fx"; - } - return this.each( function() { - var index, - data = dataPriv.get( this ), - queue = data[ type + "queue" ], - hooks = data[ type + "queueHooks" ], - timers = jQuery.timers, - length = queue ? queue.length : 0; - - // Enable finishing flag on private data - data.finish = true; - - // Empty the queue first - jQuery.queue( this, type, [] ); - - if ( hooks && hooks.stop ) { - hooks.stop.call( this, true ); - } - - // Look for any active animations, and finish them - for ( index = timers.length; index--; ) { - if ( timers[ index ].elem === this && timers[ index ].queue === type ) { - timers[ index ].anim.stop( true ); - timers.splice( index, 1 ); - } - } - - // Look for any animations in the old queue and finish them - for ( index = 0; index < length; index++ ) { - if ( queue[ index ] && queue[ index ].finish ) { - queue[ index ].finish.call( this ); - } - } - - // Turn off finishing flag - delete data.finish; - } ); - } -} ); - -jQuery.each( [ "toggle", "show", "hide" ], function( i, name ) { - var cssFn = jQuery.fn[ name ]; - jQuery.fn[ name ] = function( speed, easing, callback ) { - return speed == null || typeof speed === "boolean" ? - cssFn.apply( this, arguments ) : - this.animate( genFx( name, true ), speed, easing, callback ); - }; -} ); - -// Generate shortcuts for custom animations -jQuery.each( { - slideDown: genFx( "show" ), - slideUp: genFx( "hide" ), - slideToggle: genFx( "toggle" ), - fadeIn: { opacity: "show" }, - fadeOut: { opacity: "hide" }, - fadeToggle: { opacity: "toggle" } -}, function( name, props ) { - jQuery.fn[ name ] = function( speed, easing, callback ) { - return this.animate( props, speed, easing, callback ); - }; -} ); - -jQuery.timers = []; -jQuery.fx.tick = function() { - var timer, - i = 0, - timers = jQuery.timers; - - fxNow = Date.now(); - - for ( ; i < timers.length; i++ ) { - timer = timers[ i ]; - - // Run the timer and safely remove it when done (allowing for external removal) - if ( !timer() && timers[ i ] === timer ) { - timers.splice( i--, 1 ); - } - } - - if ( !timers.length ) { - jQuery.fx.stop(); - } - fxNow = undefined; -}; - -jQuery.fx.timer = function( timer ) { - jQuery.timers.push( timer ); - jQuery.fx.start(); -}; - -jQuery.fx.interval = 13; -jQuery.fx.start = function() { - if ( inProgress ) { - return; - } - - inProgress = true; - schedule(); -}; - -jQuery.fx.stop = function() { - inProgress = null; -}; - -jQuery.fx.speeds = { - slow: 600, - fast: 200, - - // Default speed - _default: 400 -}; - - -// Based off of the plugin by Clint Helfers, with permission. -// https://web.archive.org/web/20100324014747/http://blindsignals.com/index.php/2009/07/jquery-delay/ -jQuery.fn.delay = function( time, type ) { - time = jQuery.fx ? jQuery.fx.speeds[ time ] || time : time; - type = type || "fx"; - - return this.queue( type, function( next, hooks ) { - var timeout = window.setTimeout( next, time ); - hooks.stop = function() { - window.clearTimeout( timeout ); - }; - } ); -}; - - -( function() { - var input = document.createElement( "input" ), - select = document.createElement( "select" ), - opt = select.appendChild( document.createElement( "option" ) ); - - input.type = "checkbox"; - - // Support: Android <=4.3 only - // Default value for a checkbox should be "on" - support.checkOn = input.value !== ""; - - // Support: IE <=11 only - // Must access selectedIndex to make default options select - support.optSelected = opt.selected; - - // Support: IE <=11 only - // An input loses its value after becoming a radio - input = document.createElement( "input" ); - input.value = "t"; - input.type = "radio"; - support.radioValue = input.value === "t"; -} )(); - - -var boolHook, - attrHandle = jQuery.expr.attrHandle; - -jQuery.fn.extend( { - attr: function( name, value ) { - return access( this, jQuery.attr, name, value, arguments.length > 1 ); - }, - - removeAttr: function( name ) { - return this.each( function() { - jQuery.removeAttr( this, name ); - } ); - } -} ); - -jQuery.extend( { - attr: function( elem, name, value ) { - var ret, hooks, - nType = elem.nodeType; - - // Don't get/set attributes on text, comment and attribute nodes - if ( nType === 3 || nType === 8 || nType === 2 ) { - return; - } - - // Fallback to prop when attributes are not supported - if ( typeof elem.getAttribute === "undefined" ) { - return jQuery.prop( elem, name, value ); - } - - // Attribute hooks are determined by the lowercase version - // Grab necessary hook if one is defined - if ( nType !== 1 || !jQuery.isXMLDoc( elem ) ) { - hooks = jQuery.attrHooks[ name.toLowerCase() ] || - ( jQuery.expr.match.bool.test( name ) ? boolHook : undefined ); - } - - if ( value !== undefined ) { - if ( value === null ) { - jQuery.removeAttr( elem, name ); - return; - } - - if ( hooks && "set" in hooks && - ( ret = hooks.set( elem, value, name ) ) !== undefined ) { - return ret; - } - - elem.setAttribute( name, value + "" ); - return value; - } - - if ( hooks && "get" in hooks && ( ret = hooks.get( elem, name ) ) !== null ) { - return ret; - } - - ret = jQuery.find.attr( elem, name ); - - // Non-existent attributes return null, we normalize to undefined - return ret == null ? undefined : ret; - }, - - attrHooks: { - type: { - set: function( elem, value ) { - if ( !support.radioValue && value === "radio" && - nodeName( elem, "input" ) ) { - var val = elem.value; - elem.setAttribute( "type", value ); - if ( val ) { - elem.value = val; - } - return value; - } - } - } - }, - - removeAttr: function( elem, value ) { - var name, - i = 0, - - // Attribute names can contain non-HTML whitespace characters - // https://html.spec.whatwg.org/multipage/syntax.html#attributes-2 - attrNames = value && value.match( rnothtmlwhite ); - - if ( attrNames && elem.nodeType === 1 ) { - while ( ( name = attrNames[ i++ ] ) ) { - elem.removeAttribute( name ); - } - } - } -} ); - -// Hooks for boolean attributes -boolHook = { - set: function( elem, value, name ) { - if ( value === false ) { - - // Remove boolean attributes when set to false - jQuery.removeAttr( elem, name ); - } else { - elem.setAttribute( name, name ); - } - return name; - } -}; - -jQuery.each( jQuery.expr.match.bool.source.match( /\w+/g ), function( i, name ) { - var getter = attrHandle[ name ] || jQuery.find.attr; - - attrHandle[ name ] = function( elem, name, isXML ) { - var ret, handle, - lowercaseName = name.toLowerCase(); - - if ( !isXML ) { - - // Avoid an infinite loop by temporarily removing this function from the getter - handle = attrHandle[ lowercaseName ]; - attrHandle[ lowercaseName ] = ret; - ret = getter( elem, name, isXML ) != null ? - lowercaseName : - null; - attrHandle[ lowercaseName ] = handle; - } - return ret; - }; -} ); - - - - -var rfocusable = /^(?:input|select|textarea|button)$/i, - rclickable = /^(?:a|area)$/i; - -jQuery.fn.extend( { - prop: function( name, value ) { - return access( this, jQuery.prop, name, value, arguments.length > 1 ); - }, - - removeProp: function( name ) { - return this.each( function() { - delete this[ jQuery.propFix[ name ] || name ]; - } ); - } -} ); - -jQuery.extend( { - prop: function( elem, name, value ) { - var ret, hooks, - nType = elem.nodeType; - - // Don't get/set properties on text, comment and attribute nodes - if ( nType === 3 || nType === 8 || nType === 2 ) { - return; - } - - if ( nType !== 1 || !jQuery.isXMLDoc( elem ) ) { - - // Fix name and attach hooks - name = jQuery.propFix[ name ] || name; - hooks = jQuery.propHooks[ name ]; - } - - if ( value !== undefined ) { - if ( hooks && "set" in hooks && - ( ret = hooks.set( elem, value, name ) ) !== undefined ) { - return ret; - } - - return ( elem[ name ] = value ); - } - - if ( hooks && "get" in hooks && ( ret = hooks.get( elem, name ) ) !== null ) { - return ret; - } - - return elem[ name ]; - }, - - propHooks: { - tabIndex: { - get: function( elem ) { - - // Support: IE <=9 - 11 only - // elem.tabIndex doesn't always return the - // correct value when it hasn't been explicitly set - // https://web.archive.org/web/20141116233347/http://fluidproject.org/blog/2008/01/09/getting-setting-and-removing-tabindex-values-with-javascript/ - // Use proper attribute retrieval(#12072) - var tabindex = jQuery.find.attr( elem, "tabindex" ); - - if ( tabindex ) { - return parseInt( tabindex, 10 ); - } - - if ( - rfocusable.test( elem.nodeName ) || - rclickable.test( elem.nodeName ) && - elem.href - ) { - return 0; - } - - return -1; - } - } - }, - - propFix: { - "for": "htmlFor", - "class": "className" - } -} ); - -// Support: IE <=11 only -// Accessing the selectedIndex property -// forces the browser to respect setting selected -// on the option -// The getter ensures a default option is selected -// when in an optgroup -// eslint rule "no-unused-expressions" is disabled for this code -// since it considers such accessions noop -if ( !support.optSelected ) { - jQuery.propHooks.selected = { - get: function( elem ) { - - /* eslint no-unused-expressions: "off" */ - - var parent = elem.parentNode; - if ( parent && parent.parentNode ) { - parent.parentNode.selectedIndex; - } - return null; - }, - set: function( elem ) { - - /* eslint no-unused-expressions: "off" */ - - var parent = elem.parentNode; - if ( parent ) { - parent.selectedIndex; - - if ( parent.parentNode ) { - parent.parentNode.selectedIndex; - } - } - } - }; -} - -jQuery.each( [ - "tabIndex", - "readOnly", - "maxLength", - "cellSpacing", - "cellPadding", - "rowSpan", - "colSpan", - "useMap", - "frameBorder", - "contentEditable" -], function() { - jQuery.propFix[ this.toLowerCase() ] = this; -} ); - - - - - // Strip and collapse whitespace according to HTML spec - // https://infra.spec.whatwg.org/#strip-and-collapse-ascii-whitespace - function stripAndCollapse( value ) { - var tokens = value.match( rnothtmlwhite ) || []; - return tokens.join( " " ); - } - - -function getClass( elem ) { - return elem.getAttribute && elem.getAttribute( "class" ) || ""; -} - -function classesToArray( value ) { - if ( Array.isArray( value ) ) { - return value; - } - if ( typeof value === "string" ) { - return value.match( rnothtmlwhite ) || []; - } - return []; -} - -jQuery.fn.extend( { - addClass: function( value ) { - var classes, elem, cur, curValue, clazz, j, finalValue, - i = 0; - - if ( isFunction( value ) ) { - return this.each( function( j ) { - jQuery( this ).addClass( value.call( this, j, getClass( this ) ) ); - } ); - } - - classes = classesToArray( value ); - - if ( classes.length ) { - while ( ( elem = this[ i++ ] ) ) { - curValue = getClass( elem ); - cur = elem.nodeType === 1 && ( " " + stripAndCollapse( curValue ) + " " ); - - if ( cur ) { - j = 0; - while ( ( clazz = classes[ j++ ] ) ) { - if ( cur.indexOf( " " + clazz + " " ) < 0 ) { - cur += clazz + " "; - } - } - - // Only assign if different to avoid unneeded rendering. - finalValue = stripAndCollapse( cur ); - if ( curValue !== finalValue ) { - elem.setAttribute( "class", finalValue ); - } - } - } - } - - return this; - }, - - removeClass: function( value ) { - var classes, elem, cur, curValue, clazz, j, finalValue, - i = 0; - - if ( isFunction( value ) ) { - return this.each( function( j ) { - jQuery( this ).removeClass( value.call( this, j, getClass( this ) ) ); - } ); - } - - if ( !arguments.length ) { - return this.attr( "class", "" ); - } - - classes = classesToArray( value ); - - if ( classes.length ) { - while ( ( elem = this[ i++ ] ) ) { - curValue = getClass( elem ); - - // This expression is here for better compressibility (see addClass) - cur = elem.nodeType === 1 && ( " " + stripAndCollapse( curValue ) + " " ); - - if ( cur ) { - j = 0; - while ( ( clazz = classes[ j++ ] ) ) { - - // Remove *all* instances - while ( cur.indexOf( " " + clazz + " " ) > -1 ) { - cur = cur.replace( " " + clazz + " ", " " ); - } - } - - // Only assign if different to avoid unneeded rendering. - finalValue = stripAndCollapse( cur ); - if ( curValue !== finalValue ) { - elem.setAttribute( "class", finalValue ); - } - } - } - } - - return this; - }, - - toggleClass: function( value, stateVal ) { - var type = typeof value, - isValidValue = type === "string" || Array.isArray( value ); - - if ( typeof stateVal === "boolean" && isValidValue ) { - return stateVal ? this.addClass( value ) : this.removeClass( value ); - } - - if ( isFunction( value ) ) { - return this.each( function( i ) { - jQuery( this ).toggleClass( - value.call( this, i, getClass( this ), stateVal ), - stateVal - ); - } ); - } - - return this.each( function() { - var className, i, self, classNames; - - if ( isValidValue ) { - - // Toggle individual class names - i = 0; - self = jQuery( this ); - classNames = classesToArray( value ); - - while ( ( className = classNames[ i++ ] ) ) { - - // Check each className given, space separated list - if ( self.hasClass( className ) ) { - self.removeClass( className ); - } else { - self.addClass( className ); - } - } - - // Toggle whole class name - } else if ( value === undefined || type === "boolean" ) { - className = getClass( this ); - if ( className ) { - - // Store className if set - dataPriv.set( this, "__className__", className ); - } - - // If the element has a class name or if we're passed `false`, - // then remove the whole classname (if there was one, the above saved it). - // Otherwise bring back whatever was previously saved (if anything), - // falling back to the empty string if nothing was stored. - if ( this.setAttribute ) { - this.setAttribute( "class", - className || value === false ? - "" : - dataPriv.get( this, "__className__" ) || "" - ); - } - } - } ); - }, - - hasClass: function( selector ) { - var className, elem, - i = 0; - - className = " " + selector + " "; - while ( ( elem = this[ i++ ] ) ) { - if ( elem.nodeType === 1 && - ( " " + stripAndCollapse( getClass( elem ) ) + " " ).indexOf( className ) > -1 ) { - return true; - } - } - - return false; - } -} ); - - - - -var rreturn = /\r/g; - -jQuery.fn.extend( { - val: function( value ) { - var hooks, ret, valueIsFunction, - elem = this[ 0 ]; - - if ( !arguments.length ) { - if ( elem ) { - hooks = jQuery.valHooks[ elem.type ] || - jQuery.valHooks[ elem.nodeName.toLowerCase() ]; - - if ( hooks && - "get" in hooks && - ( ret = hooks.get( elem, "value" ) ) !== undefined - ) { - return ret; - } - - ret = elem.value; - - // Handle most common string cases - if ( typeof ret === "string" ) { - return ret.replace( rreturn, "" ); - } - - // Handle cases where value is null/undef or number - return ret == null ? "" : ret; - } - - return; - } - - valueIsFunction = isFunction( value ); - - return this.each( function( i ) { - var val; - - if ( this.nodeType !== 1 ) { - return; - } - - if ( valueIsFunction ) { - val = value.call( this, i, jQuery( this ).val() ); - } else { - val = value; - } - - // Treat null/undefined as ""; convert numbers to string - if ( val == null ) { - val = ""; - - } else if ( typeof val === "number" ) { - val += ""; - - } else if ( Array.isArray( val ) ) { - val = jQuery.map( val, function( value ) { - return value == null ? "" : value + ""; - } ); - } - - hooks = jQuery.valHooks[ this.type ] || jQuery.valHooks[ this.nodeName.toLowerCase() ]; - - // If set returns undefined, fall back to normal setting - if ( !hooks || !( "set" in hooks ) || hooks.set( this, val, "value" ) === undefined ) { - this.value = val; - } - } ); - } -} ); - -jQuery.extend( { - valHooks: { - option: { - get: function( elem ) { - - var val = jQuery.find.attr( elem, "value" ); - return val != null ? - val : - - // Support: IE <=10 - 11 only - // option.text throws exceptions (#14686, #14858) - // Strip and collapse whitespace - // https://html.spec.whatwg.org/#strip-and-collapse-whitespace - stripAndCollapse( jQuery.text( elem ) ); - } - }, - select: { - get: function( elem ) { - var value, option, i, - options = elem.options, - index = elem.selectedIndex, - one = elem.type === "select-one", - values = one ? null : [], - max = one ? index + 1 : options.length; - - if ( index < 0 ) { - i = max; - - } else { - i = one ? index : 0; - } - - // Loop through all the selected options - for ( ; i < max; i++ ) { - option = options[ i ]; - - // Support: IE <=9 only - // IE8-9 doesn't update selected after form reset (#2551) - if ( ( option.selected || i === index ) && - - // Don't return options that are disabled or in a disabled optgroup - !option.disabled && - ( !option.parentNode.disabled || - !nodeName( option.parentNode, "optgroup" ) ) ) { - - // Get the specific value for the option - value = jQuery( option ).val(); - - // We don't need an array for one selects - if ( one ) { - return value; - } - - // Multi-Selects return an array - values.push( value ); - } - } - - return values; - }, - - set: function( elem, value ) { - var optionSet, option, - options = elem.options, - values = jQuery.makeArray( value ), - i = options.length; - - while ( i-- ) { - option = options[ i ]; - - /* eslint-disable no-cond-assign */ - - if ( option.selected = - jQuery.inArray( jQuery.valHooks.option.get( option ), values ) > -1 - ) { - optionSet = true; - } - - /* eslint-enable no-cond-assign */ - } - - // Force browsers to behave consistently when non-matching value is set - if ( !optionSet ) { - elem.selectedIndex = -1; - } - return values; - } - } - } -} ); - -// Radios and checkboxes getter/setter -jQuery.each( [ "radio", "checkbox" ], function() { - jQuery.valHooks[ this ] = { - set: function( elem, value ) { - if ( Array.isArray( value ) ) { - return ( elem.checked = jQuery.inArray( jQuery( elem ).val(), value ) > -1 ); - } - } - }; - if ( !support.checkOn ) { - jQuery.valHooks[ this ].get = function( elem ) { - return elem.getAttribute( "value" ) === null ? "on" : elem.value; - }; - } -} ); - - - - -// Return jQuery for attributes-only inclusion - - -support.focusin = "onfocusin" in window; - - -var rfocusMorph = /^(?:focusinfocus|focusoutblur)$/, - stopPropagationCallback = function( e ) { - e.stopPropagation(); - }; - -jQuery.extend( jQuery.event, { - - trigger: function( event, data, elem, onlyHandlers ) { - - var i, cur, tmp, bubbleType, ontype, handle, special, lastElement, - eventPath = [ elem || document ], - type = hasOwn.call( event, "type" ) ? event.type : event, - namespaces = hasOwn.call( event, "namespace" ) ? event.namespace.split( "." ) : []; - - cur = lastElement = tmp = elem = elem || document; - - // Don't do events on text and comment nodes - if ( elem.nodeType === 3 || elem.nodeType === 8 ) { - return; - } - - // focus/blur morphs to focusin/out; ensure we're not firing them right now - if ( rfocusMorph.test( type + jQuery.event.triggered ) ) { - return; - } - - if ( type.indexOf( "." ) > -1 ) { - - // Namespaced trigger; create a regexp to match event type in handle() - namespaces = type.split( "." ); - type = namespaces.shift(); - namespaces.sort(); - } - ontype = type.indexOf( ":" ) < 0 && "on" + type; - - // Caller can pass in a jQuery.Event object, Object, or just an event type string - event = event[ jQuery.expando ] ? - event : - new jQuery.Event( type, typeof event === "object" && event ); - - // Trigger bitmask: & 1 for native handlers; & 2 for jQuery (always true) - event.isTrigger = onlyHandlers ? 2 : 3; - event.namespace = namespaces.join( "." ); - event.rnamespace = event.namespace ? - new RegExp( "(^|\\.)" + namespaces.join( "\\.(?:.*\\.|)" ) + "(\\.|$)" ) : - null; - - // Clean up the event in case it is being reused - event.result = undefined; - if ( !event.target ) { - event.target = elem; - } - - // Clone any incoming data and prepend the event, creating the handler arg list - data = data == null ? - [ event ] : - jQuery.makeArray( data, [ event ] ); - - // Allow special events to draw outside the lines - special = jQuery.event.special[ type ] || {}; - if ( !onlyHandlers && special.trigger && special.trigger.apply( elem, data ) === false ) { - return; - } - - // Determine event propagation path in advance, per W3C events spec (#9951) - // Bubble up to document, then to window; watch for a global ownerDocument var (#9724) - if ( !onlyHandlers && !special.noBubble && !isWindow( elem ) ) { - - bubbleType = special.delegateType || type; - if ( !rfocusMorph.test( bubbleType + type ) ) { - cur = cur.parentNode; - } - for ( ; cur; cur = cur.parentNode ) { - eventPath.push( cur ); - tmp = cur; - } - - // Only add window if we got to document (e.g., not plain obj or detached DOM) - if ( tmp === ( elem.ownerDocument || document ) ) { - eventPath.push( tmp.defaultView || tmp.parentWindow || window ); - } - } - - // Fire handlers on the event path - i = 0; - while ( ( cur = eventPath[ i++ ] ) && !event.isPropagationStopped() ) { - lastElement = cur; - event.type = i > 1 ? - bubbleType : - special.bindType || type; - - // jQuery handler - handle = ( dataPriv.get( cur, "events" ) || {} )[ event.type ] && - dataPriv.get( cur, "handle" ); - if ( handle ) { - handle.apply( cur, data ); - } - - // Native handler - handle = ontype && cur[ ontype ]; - if ( handle && handle.apply && acceptData( cur ) ) { - event.result = handle.apply( cur, data ); - if ( event.result === false ) { - event.preventDefault(); - } - } - } - event.type = type; - - // If nobody prevented the default action, do it now - if ( !onlyHandlers && !event.isDefaultPrevented() ) { - - if ( ( !special._default || - special._default.apply( eventPath.pop(), data ) === false ) && - acceptData( elem ) ) { - - // Call a native DOM method on the target with the same name as the event. - // Don't do default actions on window, that's where global variables be (#6170) - if ( ontype && isFunction( elem[ type ] ) && !isWindow( elem ) ) { - - // Don't re-trigger an onFOO event when we call its FOO() method - tmp = elem[ ontype ]; - - if ( tmp ) { - elem[ ontype ] = null; - } - - // Prevent re-triggering of the same event, since we already bubbled it above - jQuery.event.triggered = type; - - if ( event.isPropagationStopped() ) { - lastElement.addEventListener( type, stopPropagationCallback ); - } - - elem[ type ](); - - if ( event.isPropagationStopped() ) { - lastElement.removeEventListener( type, stopPropagationCallback ); - } - - jQuery.event.triggered = undefined; - - if ( tmp ) { - elem[ ontype ] = tmp; - } - } - } - } - - return event.result; - }, - - // Piggyback on a donor event to simulate a different one - // Used only for `focus(in | out)` events - simulate: function( type, elem, event ) { - var e = jQuery.extend( - new jQuery.Event(), - event, - { - type: type, - isSimulated: true - } - ); - - jQuery.event.trigger( e, null, elem ); - } - -} ); - -jQuery.fn.extend( { - - trigger: function( type, data ) { - return this.each( function() { - jQuery.event.trigger( type, data, this ); - } ); - }, - triggerHandler: function( type, data ) { - var elem = this[ 0 ]; - if ( elem ) { - return jQuery.event.trigger( type, data, elem, true ); - } - } -} ); - - -// Support: Firefox <=44 -// Firefox doesn't have focus(in | out) events -// Related ticket - https://bugzilla.mozilla.org/show_bug.cgi?id=687787 -// -// Support: Chrome <=48 - 49, Safari <=9.0 - 9.1 -// focus(in | out) events fire after focus & blur events, -// which is spec violation - http://www.w3.org/TR/DOM-Level-3-Events/#events-focusevent-event-order -// Related ticket - https://bugs.chromium.org/p/chromium/issues/detail?id=449857 -if ( !support.focusin ) { - jQuery.each( { focus: "focusin", blur: "focusout" }, function( orig, fix ) { - - // Attach a single capturing handler on the document while someone wants focusin/focusout - var handler = function( event ) { - jQuery.event.simulate( fix, event.target, jQuery.event.fix( event ) ); - }; - - jQuery.event.special[ fix ] = { - setup: function() { - var doc = this.ownerDocument || this, - attaches = dataPriv.access( doc, fix ); - - if ( !attaches ) { - doc.addEventListener( orig, handler, true ); - } - dataPriv.access( doc, fix, ( attaches || 0 ) + 1 ); - }, - teardown: function() { - var doc = this.ownerDocument || this, - attaches = dataPriv.access( doc, fix ) - 1; - - if ( !attaches ) { - doc.removeEventListener( orig, handler, true ); - dataPriv.remove( doc, fix ); - - } else { - dataPriv.access( doc, fix, attaches ); - } - } - }; - } ); -} -var location = window.location; - -var nonce = Date.now(); - -var rquery = ( /\?/ ); - - - -// Cross-browser xml parsing -jQuery.parseXML = function( data ) { - var xml; - if ( !data || typeof data !== "string" ) { - return null; - } - - // Support: IE 9 - 11 only - // IE throws on parseFromString with invalid input. - try { - xml = ( new window.DOMParser() ).parseFromString( data, "text/xml" ); - } catch ( e ) { - xml = undefined; - } - - if ( !xml || xml.getElementsByTagName( "parsererror" ).length ) { - jQuery.error( "Invalid XML: " + data ); - } - return xml; -}; - - -var - rbracket = /\[\]$/, - rCRLF = /\r?\n/g, - rsubmitterTypes = /^(?:submit|button|image|reset|file)$/i, - rsubmittable = /^(?:input|select|textarea|keygen)/i; - -function buildParams( prefix, obj, traditional, add ) { - var name; - - if ( Array.isArray( obj ) ) { - - // Serialize array item. - jQuery.each( obj, function( i, v ) { - if ( traditional || rbracket.test( prefix ) ) { - - // Treat each array item as a scalar. - add( prefix, v ); - - } else { - - // Item is non-scalar (array or object), encode its numeric index. - buildParams( - prefix + "[" + ( typeof v === "object" && v != null ? i : "" ) + "]", - v, - traditional, - add - ); - } - } ); - - } else if ( !traditional && toType( obj ) === "object" ) { - - // Serialize object item. - for ( name in obj ) { - buildParams( prefix + "[" + name + "]", obj[ name ], traditional, add ); - } - - } else { - - // Serialize scalar item. - add( prefix, obj ); - } -} - -// Serialize an array of form elements or a set of -// key/values into a query string -jQuery.param = function( a, traditional ) { - var prefix, - s = [], - add = function( key, valueOrFunction ) { - - // If value is a function, invoke it and use its return value - var value = isFunction( valueOrFunction ) ? - valueOrFunction() : - valueOrFunction; - - s[ s.length ] = encodeURIComponent( key ) + "=" + - encodeURIComponent( value == null ? "" : value ); - }; - - if ( a == null ) { - return ""; - } - - // If an array was passed in, assume that it is an array of form elements. - if ( Array.isArray( a ) || ( a.jquery && !jQuery.isPlainObject( a ) ) ) { - - // Serialize the form elements - jQuery.each( a, function() { - add( this.name, this.value ); - } ); - - } else { - - // If traditional, encode the "old" way (the way 1.3.2 or older - // did it), otherwise encode params recursively. - for ( prefix in a ) { - buildParams( prefix, a[ prefix ], traditional, add ); - } - } - - // Return the resulting serialization - return s.join( "&" ); -}; - -jQuery.fn.extend( { - serialize: function() { - return jQuery.param( this.serializeArray() ); - }, - serializeArray: function() { - return this.map( function() { - - // Can add propHook for "elements" to filter or add form elements - var elements = jQuery.prop( this, "elements" ); - return elements ? jQuery.makeArray( elements ) : this; - } ) - .filter( function() { - var type = this.type; - - // Use .is( ":disabled" ) so that fieldset[disabled] works - return this.name && !jQuery( this ).is( ":disabled" ) && - rsubmittable.test( this.nodeName ) && !rsubmitterTypes.test( type ) && - ( this.checked || !rcheckableType.test( type ) ); - } ) - .map( function( i, elem ) { - var val = jQuery( this ).val(); - - if ( val == null ) { - return null; - } - - if ( Array.isArray( val ) ) { - return jQuery.map( val, function( val ) { - return { name: elem.name, value: val.replace( rCRLF, "\r\n" ) }; - } ); - } - - return { name: elem.name, value: val.replace( rCRLF, "\r\n" ) }; - } ).get(); - } -} ); - - -var - r20 = /%20/g, - rhash = /#.*$/, - rantiCache = /([?&])_=[^&]*/, - rheaders = /^(.*?):[ \t]*([^\r\n]*)$/mg, - - // #7653, #8125, #8152: local protocol detection - rlocalProtocol = /^(?:about|app|app-storage|.+-extension|file|res|widget):$/, - rnoContent = /^(?:GET|HEAD)$/, - rprotocol = /^\/\//, - - /* Prefilters - * 1) They are useful to introduce custom dataTypes (see ajax/jsonp.js for an example) - * 2) These are called: - * - BEFORE asking for a transport - * - AFTER param serialization (s.data is a string if s.processData is true) - * 3) key is the dataType - * 4) the catchall symbol "*" can be used - * 5) execution will start with transport dataType and THEN continue down to "*" if needed - */ - prefilters = {}, - - /* Transports bindings - * 1) key is the dataType - * 2) the catchall symbol "*" can be used - * 3) selection will start with transport dataType and THEN go to "*" if needed - */ - transports = {}, - - // Avoid comment-prolog char sequence (#10098); must appease lint and evade compression - allTypes = "*/".concat( "*" ), - - // Anchor tag for parsing the document origin - originAnchor = document.createElement( "a" ); - originAnchor.href = location.href; - -// Base "constructor" for jQuery.ajaxPrefilter and jQuery.ajaxTransport -function addToPrefiltersOrTransports( structure ) { - - // dataTypeExpression is optional and defaults to "*" - return function( dataTypeExpression, func ) { - - if ( typeof dataTypeExpression !== "string" ) { - func = dataTypeExpression; - dataTypeExpression = "*"; - } - - var dataType, - i = 0, - dataTypes = dataTypeExpression.toLowerCase().match( rnothtmlwhite ) || []; - - if ( isFunction( func ) ) { - - // For each dataType in the dataTypeExpression - while ( ( dataType = dataTypes[ i++ ] ) ) { - - // Prepend if requested - if ( dataType[ 0 ] === "+" ) { - dataType = dataType.slice( 1 ) || "*"; - ( structure[ dataType ] = structure[ dataType ] || [] ).unshift( func ); - - // Otherwise append - } else { - ( structure[ dataType ] = structure[ dataType ] || [] ).push( func ); - } - } - } - }; -} - -// Base inspection function for prefilters and transports -function inspectPrefiltersOrTransports( structure, options, originalOptions, jqXHR ) { - - var inspected = {}, - seekingTransport = ( structure === transports ); - - function inspect( dataType ) { - var selected; - inspected[ dataType ] = true; - jQuery.each( structure[ dataType ] || [], function( _, prefilterOrFactory ) { - var dataTypeOrTransport = prefilterOrFactory( options, originalOptions, jqXHR ); - if ( typeof dataTypeOrTransport === "string" && - !seekingTransport && !inspected[ dataTypeOrTransport ] ) { - - options.dataTypes.unshift( dataTypeOrTransport ); - inspect( dataTypeOrTransport ); - return false; - } else if ( seekingTransport ) { - return !( selected = dataTypeOrTransport ); - } - } ); - return selected; - } - - return inspect( options.dataTypes[ 0 ] ) || !inspected[ "*" ] && inspect( "*" ); -} - -// A special extend for ajax options -// that takes "flat" options (not to be deep extended) -// Fixes #9887 -function ajaxExtend( target, src ) { - var key, deep, - flatOptions = jQuery.ajaxSettings.flatOptions || {}; - - for ( key in src ) { - if ( src[ key ] !== undefined ) { - ( flatOptions[ key ] ? target : ( deep || ( deep = {} ) ) )[ key ] = src[ key ]; - } - } - if ( deep ) { - jQuery.extend( true, target, deep ); - } - - return target; -} - -/* Handles responses to an ajax request: - * - finds the right dataType (mediates between content-type and expected dataType) - * - returns the corresponding response - */ -function ajaxHandleResponses( s, jqXHR, responses ) { - - var ct, type, finalDataType, firstDataType, - contents = s.contents, - dataTypes = s.dataTypes; - - // Remove auto dataType and get content-type in the process - while ( dataTypes[ 0 ] === "*" ) { - dataTypes.shift(); - if ( ct === undefined ) { - ct = s.mimeType || jqXHR.getResponseHeader( "Content-Type" ); - } - } - - // Check if we're dealing with a known content-type - if ( ct ) { - for ( type in contents ) { - if ( contents[ type ] && contents[ type ].test( ct ) ) { - dataTypes.unshift( type ); - break; - } - } - } - - // Check to see if we have a response for the expected dataType - if ( dataTypes[ 0 ] in responses ) { - finalDataType = dataTypes[ 0 ]; - } else { - - // Try convertible dataTypes - for ( type in responses ) { - if ( !dataTypes[ 0 ] || s.converters[ type + " " + dataTypes[ 0 ] ] ) { - finalDataType = type; - break; - } - if ( !firstDataType ) { - firstDataType = type; - } - } - - // Or just use first one - finalDataType = finalDataType || firstDataType; - } - - // If we found a dataType - // We add the dataType to the list if needed - // and return the corresponding response - if ( finalDataType ) { - if ( finalDataType !== dataTypes[ 0 ] ) { - dataTypes.unshift( finalDataType ); - } - return responses[ finalDataType ]; - } -} - -/* Chain conversions given the request and the original response - * Also sets the responseXXX fields on the jqXHR instance - */ -function ajaxConvert( s, response, jqXHR, isSuccess ) { - var conv2, current, conv, tmp, prev, - converters = {}, - - // Work with a copy of dataTypes in case we need to modify it for conversion - dataTypes = s.dataTypes.slice(); - - // Create converters map with lowercased keys - if ( dataTypes[ 1 ] ) { - for ( conv in s.converters ) { - converters[ conv.toLowerCase() ] = s.converters[ conv ]; - } - } - - current = dataTypes.shift(); - - // Convert to each sequential dataType - while ( current ) { - - if ( s.responseFields[ current ] ) { - jqXHR[ s.responseFields[ current ] ] = response; - } - - // Apply the dataFilter if provided - if ( !prev && isSuccess && s.dataFilter ) { - response = s.dataFilter( response, s.dataType ); - } - - prev = current; - current = dataTypes.shift(); - - if ( current ) { - - // There's only work to do if current dataType is non-auto - if ( current === "*" ) { - - current = prev; - - // Convert response if prev dataType is non-auto and differs from current - } else if ( prev !== "*" && prev !== current ) { - - // Seek a direct converter - conv = converters[ prev + " " + current ] || converters[ "* " + current ]; - - // If none found, seek a pair - if ( !conv ) { - for ( conv2 in converters ) { - - // If conv2 outputs current - tmp = conv2.split( " " ); - if ( tmp[ 1 ] === current ) { - - // If prev can be converted to accepted input - conv = converters[ prev + " " + tmp[ 0 ] ] || - converters[ "* " + tmp[ 0 ] ]; - if ( conv ) { - - // Condense equivalence converters - if ( conv === true ) { - conv = converters[ conv2 ]; - - // Otherwise, insert the intermediate dataType - } else if ( converters[ conv2 ] !== true ) { - current = tmp[ 0 ]; - dataTypes.unshift( tmp[ 1 ] ); - } - break; - } - } - } - } - - // Apply converter (if not an equivalence) - if ( conv !== true ) { - - // Unless errors are allowed to bubble, catch and return them - if ( conv && s.throws ) { - response = conv( response ); - } else { - try { - response = conv( response ); - } catch ( e ) { - return { - state: "parsererror", - error: conv ? e : "No conversion from " + prev + " to " + current - }; - } - } - } - } - } - } - - return { state: "success", data: response }; -} - -jQuery.extend( { - - // Counter for holding the number of active queries - active: 0, - - // Last-Modified header cache for next request - lastModified: {}, - etag: {}, - - ajaxSettings: { - url: location.href, - type: "GET", - isLocal: rlocalProtocol.test( location.protocol ), - global: true, - processData: true, - async: true, - contentType: "application/x-www-form-urlencoded; charset=UTF-8", - - /* - timeout: 0, - data: null, - dataType: null, - username: null, - password: null, - cache: null, - throws: false, - traditional: false, - headers: {}, - */ - - accepts: { - "*": allTypes, - text: "text/plain", - html: "text/html", - xml: "application/xml, text/xml", - json: "application/json, text/javascript" - }, - - contents: { - xml: /\bxml\b/, - html: /\bhtml/, - json: /\bjson\b/ - }, - - responseFields: { - xml: "responseXML", - text: "responseText", - json: "responseJSON" - }, - - // Data converters - // Keys separate source (or catchall "*") and destination types with a single space - converters: { - - // Convert anything to text - "* text": String, - - // Text to html (true = no transformation) - "text html": true, - - // Evaluate text as a json expression - "text json": JSON.parse, - - // Parse text as xml - "text xml": jQuery.parseXML - }, - - // For options that shouldn't be deep extended: - // you can add your own custom options here if - // and when you create one that shouldn't be - // deep extended (see ajaxExtend) - flatOptions: { - url: true, - context: true - } - }, - - // Creates a full fledged settings object into target - // with both ajaxSettings and settings fields. - // If target is omitted, writes into ajaxSettings. - ajaxSetup: function( target, settings ) { - return settings ? - - // Building a settings object - ajaxExtend( ajaxExtend( target, jQuery.ajaxSettings ), settings ) : - - // Extending ajaxSettings - ajaxExtend( jQuery.ajaxSettings, target ); - }, - - ajaxPrefilter: addToPrefiltersOrTransports( prefilters ), - ajaxTransport: addToPrefiltersOrTransports( transports ), - - // Main method - ajax: function( url, options ) { - - // If url is an object, simulate pre-1.5 signature - if ( typeof url === "object" ) { - options = url; - url = undefined; - } - - // Force options to be an object - options = options || {}; - - var transport, - - // URL without anti-cache param - cacheURL, - - // Response headers - responseHeadersString, - responseHeaders, - - // timeout handle - timeoutTimer, - - // Url cleanup var - urlAnchor, - - // Request state (becomes false upon send and true upon completion) - completed, - - // To know if global events are to be dispatched - fireGlobals, - - // Loop variable - i, - - // uncached part of the url - uncached, - - // Create the final options object - s = jQuery.ajaxSetup( {}, options ), - - // Callbacks context - callbackContext = s.context || s, - - // Context for global events is callbackContext if it is a DOM node or jQuery collection - globalEventContext = s.context && - ( callbackContext.nodeType || callbackContext.jquery ) ? - jQuery( callbackContext ) : - jQuery.event, - - // Deferreds - deferred = jQuery.Deferred(), - completeDeferred = jQuery.Callbacks( "once memory" ), - - // Status-dependent callbacks - statusCode = s.statusCode || {}, - - // Headers (they are sent all at once) - requestHeaders = {}, - requestHeadersNames = {}, - - // Default abort message - strAbort = "canceled", - - // Fake xhr - jqXHR = { - readyState: 0, - - // Builds headers hashtable if needed - getResponseHeader: function( key ) { - var match; - if ( completed ) { - if ( !responseHeaders ) { - responseHeaders = {}; - while ( ( match = rheaders.exec( responseHeadersString ) ) ) { - responseHeaders[ match[ 1 ].toLowerCase() + " " ] = - ( responseHeaders[ match[ 1 ].toLowerCase() + " " ] || [] ) - .concat( match[ 2 ] ); - } - } - match = responseHeaders[ key.toLowerCase() + " " ]; - } - return match == null ? null : match.join( ", " ); - }, - - // Raw string - getAllResponseHeaders: function() { - return completed ? responseHeadersString : null; - }, - - // Caches the header - setRequestHeader: function( name, value ) { - if ( completed == null ) { - name = requestHeadersNames[ name.toLowerCase() ] = - requestHeadersNames[ name.toLowerCase() ] || name; - requestHeaders[ name ] = value; - } - return this; - }, - - // Overrides response content-type header - overrideMimeType: function( type ) { - if ( completed == null ) { - s.mimeType = type; - } - return this; - }, - - // Status-dependent callbacks - statusCode: function( map ) { - var code; - if ( map ) { - if ( completed ) { - - // Execute the appropriate callbacks - jqXHR.always( map[ jqXHR.status ] ); - } else { - - // Lazy-add the new callbacks in a way that preserves old ones - for ( code in map ) { - statusCode[ code ] = [ statusCode[ code ], map[ code ] ]; - } - } - } - return this; - }, - - // Cancel the request - abort: function( statusText ) { - var finalText = statusText || strAbort; - if ( transport ) { - transport.abort( finalText ); - } - done( 0, finalText ); - return this; - } - }; - - // Attach deferreds - deferred.promise( jqXHR ); - - // Add protocol if not provided (prefilters might expect it) - // Handle falsy url in the settings object (#10093: consistency with old signature) - // We also use the url parameter if available - s.url = ( ( url || s.url || location.href ) + "" ) - .replace( rprotocol, location.protocol + "//" ); - - // Alias method option to type as per ticket #12004 - s.type = options.method || options.type || s.method || s.type; - - // Extract dataTypes list - s.dataTypes = ( s.dataType || "*" ).toLowerCase().match( rnothtmlwhite ) || [ "" ]; - - // A cross-domain request is in order when the origin doesn't match the current origin. - if ( s.crossDomain == null ) { - urlAnchor = document.createElement( "a" ); - - // Support: IE <=8 - 11, Edge 12 - 15 - // IE throws exception on accessing the href property if url is malformed, - // e.g. http://example.com:80x/ - try { - urlAnchor.href = s.url; - - // Support: IE <=8 - 11 only - // Anchor's host property isn't correctly set when s.url is relative - urlAnchor.href = urlAnchor.href; - s.crossDomain = originAnchor.protocol + "//" + originAnchor.host !== - urlAnchor.protocol + "//" + urlAnchor.host; - } catch ( e ) { - - // If there is an error parsing the URL, assume it is crossDomain, - // it can be rejected by the transport if it is invalid - s.crossDomain = true; - } - } - - // Convert data if not already a string - if ( s.data && s.processData && typeof s.data !== "string" ) { - s.data = jQuery.param( s.data, s.traditional ); - } - - // Apply prefilters - inspectPrefiltersOrTransports( prefilters, s, options, jqXHR ); - - // If request was aborted inside a prefilter, stop there - if ( completed ) { - return jqXHR; - } - - // We can fire global events as of now if asked to - // Don't fire events if jQuery.event is undefined in an AMD-usage scenario (#15118) - fireGlobals = jQuery.event && s.global; - - // Watch for a new set of requests - if ( fireGlobals && jQuery.active++ === 0 ) { - jQuery.event.trigger( "ajaxStart" ); - } - - // Uppercase the type - s.type = s.type.toUpperCase(); - - // Determine if request has content - s.hasContent = !rnoContent.test( s.type ); - - // Save the URL in case we're toying with the If-Modified-Since - // and/or If-None-Match header later on - // Remove hash to simplify url manipulation - cacheURL = s.url.replace( rhash, "" ); - - // More options handling for requests with no content - if ( !s.hasContent ) { - - // Remember the hash so we can put it back - uncached = s.url.slice( cacheURL.length ); - - // If data is available and should be processed, append data to url - if ( s.data && ( s.processData || typeof s.data === "string" ) ) { - cacheURL += ( rquery.test( cacheURL ) ? "&" : "?" ) + s.data; - - // #9682: remove data so that it's not used in an eventual retry - delete s.data; - } - - // Add or update anti-cache param if needed - if ( s.cache === false ) { - cacheURL = cacheURL.replace( rantiCache, "$1" ); - uncached = ( rquery.test( cacheURL ) ? "&" : "?" ) + "_=" + ( nonce++ ) + uncached; - } - - // Put hash and anti-cache on the URL that will be requested (gh-1732) - s.url = cacheURL + uncached; - - // Change '%20' to '+' if this is encoded form body content (gh-2658) - } else if ( s.data && s.processData && - ( s.contentType || "" ).indexOf( "application/x-www-form-urlencoded" ) === 0 ) { - s.data = s.data.replace( r20, "+" ); - } - - // Set the If-Modified-Since and/or If-None-Match header, if in ifModified mode. - if ( s.ifModified ) { - if ( jQuery.lastModified[ cacheURL ] ) { - jqXHR.setRequestHeader( "If-Modified-Since", jQuery.lastModified[ cacheURL ] ); - } - if ( jQuery.etag[ cacheURL ] ) { - jqXHR.setRequestHeader( "If-None-Match", jQuery.etag[ cacheURL ] ); - } - } - - // Set the correct header, if data is being sent - if ( s.data && s.hasContent && s.contentType !== false || options.contentType ) { - jqXHR.setRequestHeader( "Content-Type", s.contentType ); - } - - // Set the Accepts header for the server, depending on the dataType - jqXHR.setRequestHeader( - "Accept", - s.dataTypes[ 0 ] && s.accepts[ s.dataTypes[ 0 ] ] ? - s.accepts[ s.dataTypes[ 0 ] ] + - ( s.dataTypes[ 0 ] !== "*" ? ", " + allTypes + "; q=0.01" : "" ) : - s.accepts[ "*" ] - ); - - // Check for headers option - for ( i in s.headers ) { - jqXHR.setRequestHeader( i, s.headers[ i ] ); - } - - // Allow custom headers/mimetypes and early abort - if ( s.beforeSend && - ( s.beforeSend.call( callbackContext, jqXHR, s ) === false || completed ) ) { - - // Abort if not done already and return - return jqXHR.abort(); - } - - // Aborting is no longer a cancellation - strAbort = "abort"; - - // Install callbacks on deferreds - completeDeferred.add( s.complete ); - jqXHR.done( s.success ); - jqXHR.fail( s.error ); - - // Get transport - transport = inspectPrefiltersOrTransports( transports, s, options, jqXHR ); - - // If no transport, we auto-abort - if ( !transport ) { - done( -1, "No Transport" ); - } else { - jqXHR.readyState = 1; - - // Send global event - if ( fireGlobals ) { - globalEventContext.trigger( "ajaxSend", [ jqXHR, s ] ); - } - - // If request was aborted inside ajaxSend, stop there - if ( completed ) { - return jqXHR; - } - - // Timeout - if ( s.async && s.timeout > 0 ) { - timeoutTimer = window.setTimeout( function() { - jqXHR.abort( "timeout" ); - }, s.timeout ); - } - - try { - completed = false; - transport.send( requestHeaders, done ); - } catch ( e ) { - - // Rethrow post-completion exceptions - if ( completed ) { - throw e; - } - - // Propagate others as results - done( -1, e ); - } - } - - // Callback for when everything is done - function done( status, nativeStatusText, responses, headers ) { - var isSuccess, success, error, response, modified, - statusText = nativeStatusText; - - // Ignore repeat invocations - if ( completed ) { - return; - } - - completed = true; - - // Clear timeout if it exists - if ( timeoutTimer ) { - window.clearTimeout( timeoutTimer ); - } - - // Dereference transport for early garbage collection - // (no matter how long the jqXHR object will be used) - transport = undefined; - - // Cache response headers - responseHeadersString = headers || ""; - - // Set readyState - jqXHR.readyState = status > 0 ? 4 : 0; - - // Determine if successful - isSuccess = status >= 200 && status < 300 || status === 304; - - // Get response data - if ( responses ) { - response = ajaxHandleResponses( s, jqXHR, responses ); - } - - // Convert no matter what (that way responseXXX fields are always set) - response = ajaxConvert( s, response, jqXHR, isSuccess ); - - // If successful, handle type chaining - if ( isSuccess ) { - - // Set the If-Modified-Since and/or If-None-Match header, if in ifModified mode. - if ( s.ifModified ) { - modified = jqXHR.getResponseHeader( "Last-Modified" ); - if ( modified ) { - jQuery.lastModified[ cacheURL ] = modified; - } - modified = jqXHR.getResponseHeader( "etag" ); - if ( modified ) { - jQuery.etag[ cacheURL ] = modified; - } - } - - // if no content - if ( status === 204 || s.type === "HEAD" ) { - statusText = "nocontent"; - - // if not modified - } else if ( status === 304 ) { - statusText = "notmodified"; - - // If we have data, let's convert it - } else { - statusText = response.state; - success = response.data; - error = response.error; - isSuccess = !error; - } - } else { - - // Extract error from statusText and normalize for non-aborts - error = statusText; - if ( status || !statusText ) { - statusText = "error"; - if ( status < 0 ) { - status = 0; - } - } - } - - // Set data for the fake xhr object - jqXHR.status = status; - jqXHR.statusText = ( nativeStatusText || statusText ) + ""; - - // Success/Error - if ( isSuccess ) { - deferred.resolveWith( callbackContext, [ success, statusText, jqXHR ] ); - } else { - deferred.rejectWith( callbackContext, [ jqXHR, statusText, error ] ); - } - - // Status-dependent callbacks - jqXHR.statusCode( statusCode ); - statusCode = undefined; - - if ( fireGlobals ) { - globalEventContext.trigger( isSuccess ? "ajaxSuccess" : "ajaxError", - [ jqXHR, s, isSuccess ? success : error ] ); - } - - // Complete - completeDeferred.fireWith( callbackContext, [ jqXHR, statusText ] ); - - if ( fireGlobals ) { - globalEventContext.trigger( "ajaxComplete", [ jqXHR, s ] ); - - // Handle the global AJAX counter - if ( !( --jQuery.active ) ) { - jQuery.event.trigger( "ajaxStop" ); - } - } - } - - return jqXHR; - }, - - getJSON: function( url, data, callback ) { - return jQuery.get( url, data, callback, "json" ); - }, - - getScript: function( url, callback ) { - return jQuery.get( url, undefined, callback, "script" ); - } -} ); - -jQuery.each( [ "get", "post" ], function( i, method ) { - jQuery[ method ] = function( url, data, callback, type ) { - - // Shift arguments if data argument was omitted - if ( isFunction( data ) ) { - type = type || callback; - callback = data; - data = undefined; - } - - // The url can be an options object (which then must have .url) - return jQuery.ajax( jQuery.extend( { - url: url, - type: method, - dataType: type, - data: data, - success: callback - }, jQuery.isPlainObject( url ) && url ) ); - }; -} ); - - -jQuery._evalUrl = function( url, options ) { - return jQuery.ajax( { - url: url, - - // Make this explicit, since user can override this through ajaxSetup (#11264) - type: "GET", - dataType: "script", - cache: true, - async: false, - global: false, - - // Only evaluate the response if it is successful (gh-4126) - // dataFilter is not invoked for failure responses, so using it instead - // of the default converter is kludgy but it works. - converters: { - "text script": function() {} - }, - dataFilter: function( response ) { - jQuery.globalEval( response, options ); - } - } ); -}; - - -jQuery.fn.extend( { - wrapAll: function( html ) { - var wrap; - - if ( this[ 0 ] ) { - if ( isFunction( html ) ) { - html = html.call( this[ 0 ] ); - } - - // The elements to wrap the target around - wrap = jQuery( html, this[ 0 ].ownerDocument ).eq( 0 ).clone( true ); - - if ( this[ 0 ].parentNode ) { - wrap.insertBefore( this[ 0 ] ); - } - - wrap.map( function() { - var elem = this; - - while ( elem.firstElementChild ) { - elem = elem.firstElementChild; - } - - return elem; - } ).append( this ); - } - - return this; - }, - - wrapInner: function( html ) { - if ( isFunction( html ) ) { - return this.each( function( i ) { - jQuery( this ).wrapInner( html.call( this, i ) ); - } ); - } - - return this.each( function() { - var self = jQuery( this ), - contents = self.contents(); - - if ( contents.length ) { - contents.wrapAll( html ); - - } else { - self.append( html ); - } - } ); - }, - - wrap: function( html ) { - var htmlIsFunction = isFunction( html ); - - return this.each( function( i ) { - jQuery( this ).wrapAll( htmlIsFunction ? html.call( this, i ) : html ); - } ); - }, - - unwrap: function( selector ) { - this.parent( selector ).not( "body" ).each( function() { - jQuery( this ).replaceWith( this.childNodes ); - } ); - return this; - } -} ); - - -jQuery.expr.pseudos.hidden = function( elem ) { - return !jQuery.expr.pseudos.visible( elem ); -}; -jQuery.expr.pseudos.visible = function( elem ) { - return !!( elem.offsetWidth || elem.offsetHeight || elem.getClientRects().length ); -}; - - - - -jQuery.ajaxSettings.xhr = function() { - try { - return new window.XMLHttpRequest(); - } catch ( e ) {} -}; - -var xhrSuccessStatus = { - - // File protocol always yields status code 0, assume 200 - 0: 200, - - // Support: IE <=9 only - // #1450: sometimes IE returns 1223 when it should be 204 - 1223: 204 - }, - xhrSupported = jQuery.ajaxSettings.xhr(); - -support.cors = !!xhrSupported && ( "withCredentials" in xhrSupported ); -support.ajax = xhrSupported = !!xhrSupported; - -jQuery.ajaxTransport( function( options ) { - var callback, errorCallback; - - // Cross domain only allowed if supported through XMLHttpRequest - if ( support.cors || xhrSupported && !options.crossDomain ) { - return { - send: function( headers, complete ) { - var i, - xhr = options.xhr(); - - xhr.open( - options.type, - options.url, - options.async, - options.username, - options.password - ); - - // Apply custom fields if provided - if ( options.xhrFields ) { - for ( i in options.xhrFields ) { - xhr[ i ] = options.xhrFields[ i ]; - } - } - - // Override mime type if needed - if ( options.mimeType && xhr.overrideMimeType ) { - xhr.overrideMimeType( options.mimeType ); - } - - // X-Requested-With header - // For cross-domain requests, seeing as conditions for a preflight are - // akin to a jigsaw puzzle, we simply never set it to be sure. - // (it can always be set on a per-request basis or even using ajaxSetup) - // For same-domain requests, won't change header if already provided. - if ( !options.crossDomain && !headers[ "X-Requested-With" ] ) { - headers[ "X-Requested-With" ] = "XMLHttpRequest"; - } - - // Set headers - for ( i in headers ) { - xhr.setRequestHeader( i, headers[ i ] ); - } - - // Callback - callback = function( type ) { - return function() { - if ( callback ) { - callback = errorCallback = xhr.onload = - xhr.onerror = xhr.onabort = xhr.ontimeout = - xhr.onreadystatechange = null; - - if ( type === "abort" ) { - xhr.abort(); - } else if ( type === "error" ) { - - // Support: IE <=9 only - // On a manual native abort, IE9 throws - // errors on any property access that is not readyState - if ( typeof xhr.status !== "number" ) { - complete( 0, "error" ); - } else { - complete( - - // File: protocol always yields status 0; see #8605, #14207 - xhr.status, - xhr.statusText - ); - } - } else { - complete( - xhrSuccessStatus[ xhr.status ] || xhr.status, - xhr.statusText, - - // Support: IE <=9 only - // IE9 has no XHR2 but throws on binary (trac-11426) - // For XHR2 non-text, let the caller handle it (gh-2498) - ( xhr.responseType || "text" ) !== "text" || - typeof xhr.responseText !== "string" ? - { binary: xhr.response } : - { text: xhr.responseText }, - xhr.getAllResponseHeaders() - ); - } - } - }; - }; - - // Listen to events - xhr.onload = callback(); - errorCallback = xhr.onerror = xhr.ontimeout = callback( "error" ); - - // Support: IE 9 only - // Use onreadystatechange to replace onabort - // to handle uncaught aborts - if ( xhr.onabort !== undefined ) { - xhr.onabort = errorCallback; - } else { - xhr.onreadystatechange = function() { - - // Check readyState before timeout as it changes - if ( xhr.readyState === 4 ) { - - // Allow onerror to be called first, - // but that will not handle a native abort - // Also, save errorCallback to a variable - // as xhr.onerror cannot be accessed - window.setTimeout( function() { - if ( callback ) { - errorCallback(); - } - } ); - } - }; - } - - // Create the abort callback - callback = callback( "abort" ); - - try { - - // Do send the request (this may raise an exception) - xhr.send( options.hasContent && options.data || null ); - } catch ( e ) { - - // #14683: Only rethrow if this hasn't been notified as an error yet - if ( callback ) { - throw e; - } - } - }, - - abort: function() { - if ( callback ) { - callback(); - } - } - }; - } -} ); - - - - -// Prevent auto-execution of scripts when no explicit dataType was provided (See gh-2432) -jQuery.ajaxPrefilter( function( s ) { - if ( s.crossDomain ) { - s.contents.script = false; - } -} ); - -// Install script dataType -jQuery.ajaxSetup( { - accepts: { - script: "text/javascript, application/javascript, " + - "application/ecmascript, application/x-ecmascript" - }, - contents: { - script: /\b(?:java|ecma)script\b/ - }, - converters: { - "text script": function( text ) { - jQuery.globalEval( text ); - return text; - } - } -} ); - -// Handle cache's special case and crossDomain -jQuery.ajaxPrefilter( "script", function( s ) { - if ( s.cache === undefined ) { - s.cache = false; - } - if ( s.crossDomain ) { - s.type = "GET"; - } -} ); - -// Bind script tag hack transport -jQuery.ajaxTransport( "script", function( s ) { - - // This transport only deals with cross domain or forced-by-attrs requests - if ( s.crossDomain || s.scriptAttrs ) { - var script, callback; - return { - send: function( _, complete ) { - script = jQuery( " + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

tp.cli package

+
+

Submodules

+
+
+

tp.cli.cli module

+

Provides a command line interface.

+
+

Functions

+
+
+
tp
+
gen

kpar +kpoints

+
+
get

amset +boltztrap +phono3py +zt

+
+
run

boltztrap

+
+
save

cumkappa +kappa +zt

+
+
plot

avg_rates +cumkappa +dos +kappa +kappa_target +phonons +transport +waterfall +wideband +ztmap +ztdiff

+
+
+
+
+
+
+
+
+

tp.cli.options module

+

Provides groups of options to streamline the CLI

+
+

Functions

+
+

direction_option +directions_option +doping_type_option +doping_option +dopings_option +dos_function +input_argument +inputs_function +interpolate_options +kpoints_options +legend_options +line_options +fill_options +plot_io_function +temperature_option +verbose_option +xy_limit_options +c_limit_options

+
+
+
+tp.cli.options.c_limit_options(f)[source]
+

Options for colour axes limits.

+
+ +
+
+tp.cli.options.direction_option(f)[source]
+

Option for singular option for anisotropic data.

+
+ +
+
+tp.cli.options.directions_option(f)[source]
+

Option for multiple directions for anisotropic data.

+
+ +
+
+tp.cli.options.doping_option(f)[source]
+

Option for a doping concentration.

+
+ +
+
+tp.cli.options.doping_type_option(f)[source]
+

Option for doping type.

+
+ +
+
+tp.cli.options.dopings_option(f)[source]
+

Option for doping concentrations.

+
+ +
+
+tp.cli.options.dos_function(dosargs=['-c', '--colour'])[source]
+
+ +
+
+tp.cli.options.fill_options(f)[source]
+

Group of options for fillable line plots

+
+ +
+
+tp.cli.options.inputs_function(name='filenames', nargs=- 1)[source]
+
+ +
+
+tp.cli.options.interpolate_options(f)[source]
+

Options for interpolation.

+
+ +
+
+tp.cli.options.kpoints_options(f)[source]
+

Group of options for handling KPOINTS files.

+
+ +
+
+tp.cli.options.legend_function(toggle=True, label=True)[source]
+
+ +
+
+tp.cli.options.line_options(f)[source]
+

Group of options for line plots

+
+ +
+
+tp.cli.options.plot_io_function(name)[source]
+
+ +
+
+tp.cli.options.temperature_option(f)[source]
+

Option for temperature selection.

+
+ +
+
+tp.cli.options.verbose_option(f)[source]
+

Option for verbose output.

+
+ +
+
+tp.cli.options.xy_limit_options(f)[source]
+

Options for x and y axes limits.

+
+ +
+
+
+

Module contents

+

Provides CLI.

+
+

Modules

+
+
+
cli

Command line interface functions

+
+
options

Option groups for cli functions.

+
+
+
+
+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/tp.data.html b/docs/tp.data.html index 1c37ef1..5ba8b61 100644 --- a/docs/tp.data.html +++ b/docs/tp.data.html @@ -3,7 +3,7 @@ - tp.data package — ThermoPlotter 1.0.0 documentation + tp.data package — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

tp.setup package

+
+

Submodules

+
+
+

tp.setup.vasp module

+

Helps set up VASP calculations.

+
+

Functions

+
+
+
gen_ibz

generate irreducible kpoints

+
+
get_kpar

gives kpar suggestions based on kpoints

+
+
get_kpoints

generates kpoints file including zero-weighted kpoints

+
+
+
+
+
+tp.setup.vasp.gen_ibz(mesh, poscar='POSCAR', symprec=1e-05)[source]
+
+
Generates the irreducible kpoints and weights for a mesh and

material.

+
+
+
+
Parameters
+
    +
  • mesh (array-like) – 3x1 kpoint mesh.

  • +
  • poscar (str or pmg.io.vasp.inputs.Poscar, optional) – path to POSCAR file or pmg Poscar object. Default: POSCAR.

  • +
  • symprec (float, optional) – symmetry precision. Default: 1e-5.

  • +
+
+
Returns
+

    +
  • np.array – irreducible kpoints.

  • +
  • np.array – weights.

  • +
+

+
+
+
+ +
+
+tp.setup.vasp.get_kpar(kpoints, poscar='POSCAR', symprec=1e-05)[source]
+

Suggests KPARs for a set of kpoints and material.

+

Ignores zero-weighted kpoints.

+
+
Parameters
+
    +
  • kpoints (array-like or str or pmg.io.vasp.inputs.Kpoints) – path to KPOINTS or IBZKPT file or 3x1 kpoint mesh or list of +kpoint weights or list of kpoints or pmg Kpoints object. +Lists of kpoints or weights should be 2D, and zero-weighted +kpoints cannot be ignored in the case of lists of kpoints or +KPOINTS files without weights.

  • +
  • poscar (str or pmg.io.vasp.inputs.Poscar, optional) – path to POSCAR file or pmg Poscar object. Default: POSCAR.

  • +
  • symprec (float, optional) – symmetry precision if mesh given. Default: 1e-5.

  • +
+
+
Returns
+

potential KPARs in ascending order.

+
+
Return type
+

np.array

+
+
+
+ +
+
+tp.setup.vasp.get_kpoints(kpoints, zero_weighted=None, poscar='POSCAR', output='KPOINTS')[source]
+
+
Generates a KPOINTS file, including optional zero-weighted

kpoints, for kpoint mesh(es) or IBZKPT files and a material.

+

This will create a file if you supply it with KPOINTS meshes, +however this is purportedly not necessarily the same as what vasp +would do. To avoid this possibility, we recommend supplying two +IBZKPT files, which this will stitch together.

+
+
+
+
Parameters
+
    +
  • kpoints (str or array-like or pmg.io.vasp.inputs.Kpoints) – IBZKPT file path or pmg Kpoints object or 3x1 kpoint mesh.

  • +
  • zero-weighted (str or array-like or pmg.io.vasp.inputs.Kpoints, optional) – IBZKPT file path or pmg Kpoints object or 3x1 kpoint mesh. +Default: no zero-weighted kpoints.

  • +
  • poscar (str or pmg.io.vasp.inputs.Poscar, optional) – path to POSCAR file or pmg Poscar object. Default: POSCAR.

  • +
  • output (str, optional) – output filename. Default: KPOINTS.

  • +
+
+
Returns
+

writes to file

+
+
Return type
+

None

+
+
+
+ +
+
+
+

Module contents

+

Tools for setting up calculations and inputs

+
+

Modules

+
+
+
vasp

currently contains KPOINTS generators

+
+
+
+
+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/tutorial-00.html b/docs/tutorial-00.html new file mode 100644 index 0000000..4a7a50f --- /dev/null +++ b/docs/tutorial-00.html @@ -0,0 +1,142 @@ + + + + + + Tutorial-00: CLI Fundamentals — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorial-00: CLI Fundamentals

+

The simplest way to use ThermoPlotter is via the command-line interface +(CLI). This is easily navigable due to its modular structure. To get +started, simply type tp into the command line, and a list of +modules will be returned along with short descriptions. Pick one and +type the full thing in, e.g. tp plot, to get a similar list of the +available functions. Then type in all three parts and --help to get +a detailed description of how to use the function, e.g. +tp plot avg-rates --help. Note -h is not a substitute for +--help.

+

Typically, you will need one or more data files, which are inputted +directly after the command, e.g. tp plot avg-rates mesh.h5. Then +there is a list of optional inputs for customisation. Options with a +slash, e.g. --total/--nototal are toggles, which can be appended +by themselves, while other options normally require something else +written afterwards, e.g. -n 1e19. If there is a list in square +brackets, the appended text must be from that list. Many options can +take multiple values, in which case the tag will need to be repeated: +-m '*' -m 'o'.

+

Later tutorials will mention if the CLI can be used instead, but will +focus on the python interface.

+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/tutorial-01.html b/docs/tutorial-01.html new file mode 100644 index 0000000..0a83fb8 --- /dev/null +++ b/docs/tutorial-01.html @@ -0,0 +1,233 @@ + + + + + + Tutorial-01: Python Foundations — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorial-01: Python Foundations

+Phonon dispersion of ZnO. +

The most basic plots in ThermoPlotter consist of four commands:

+
+
    +
  1. axes

  2. +
  3. load

  4. +
  5. plot

  6. +
  7. save

  8. +
+
+

ThermoPlotter offers ways to do the first three (the last is trivial), +but each part can be replaced by your own code if you prefer.

+

The CLI version of this code is:

+
tp plot phonons ../data/zno/band.yaml
+
+
+

And the python version is:

+
 1
+ 2
+ 3
+ 4
+ 5
+ 6
+ 7
+ 8
+ 9
+10
+11
+12
+13
+14
+15
#!/usr/bin/env python3
+
+import tp
+
+# Axes
+fig, ax, _ = tp.axes.small.one()
+
+# Load
+dispersion = tp.data.load.phonopy_dispersion('../data/zno/band.yaml')
+
+# Plot
+tp.plot.phonons.add_dispersion(ax, dispersion)
+
+# Save
+fig.savefig('tutorial-01.png')
+
+
+
+

Axes (line 6)

+

ThermoPlotter offers a number of pre-sized axes in the axes module. +Within, there is a large module, which provides presentation- +oriented figures, but these take relatively long to load so here we use +small, which is better for papers. The functions consist of the +number of primary axes, and a description where necessary. In this +case, we use the most basic one.

+

Every function returns three things:

+
+
    +
  1. figure: The whole plot area, used in step 4.

  2. +
  3. axes: Where the data goes, used in step 3.

  4. +
  5. add_legend: Adds a legend. We don’t use it here, so we’ve thrown it +away by assigning it to _. Giving it any name and not using it +has the same effect. Legends will be discussed in Tutorial-03.

  6. +
+
+

This command can easily be replaced with matplotlib.pyplot commands +such as figure and subfigs.

+
+
+

Load (line 9)

+

ThermoPlotter contains several data loading functions for different +inputs in the data.load module. At their most basic, these take a +file to read from, and return a dictionary of the data.

+

While you can load your own data, ThermoPlotter takes several steps to +ensure consistent format and units between codes and also with some +old versions of these codes; and with the plotting functions. It also +consistently applies custom unit conversions and provides metadata +including array shapes, units and data sources, so care should be +taken if this step is done manually.

+
+
+

Plot (line 12)

+

ThermoPlotter contains a number of plotting functions in the plot +module. At their most basic, they take a set of axes to plot on, and a +data dictionary to read from. All plot functions also take a number of +customisation option, including all the kwargs from the underlying +matplotlib function.

+

This stage can be replaced with ordinary matplotlib functions such +as ax.plot, which can be assisted by a number of ancillary +ThermoPlotter functions discussed in Tutorial-05.

+
+
+

Save (line 15)

+

Simply figure.savefig(name.extension).

+
+
+

More Help

+

ThermoPlotter has extensive docs. Docstrings are available throughout +the code itself, if you are using IPython or Jupyter and you can access +them by typing the command name followed by two question marks, and +IDEs normally have options too. If you are on the master branch, +they can also be found here.

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/tutorial-02.html b/docs/tutorial-02.html new file mode 100644 index 0000000..a7c11ca --- /dev/null +++ b/docs/tutorial-02.html @@ -0,0 +1,232 @@ + + + + + + Tutorial-02: Individual Customisation — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorial-02: Individual Customisation

+Finite bandwidth phonon dispersion of ZnO. +

In most cases, plotting scripts will be more complex than Tutorial-01. +Many functions require more inputs, and most users will want to +customise plots with colours and stuff.

+

The CLI version of this code is:

+
tp plot wideband ../data/zno/band.yaml ../data/zno/kappa-m404021.hdf5 --large -s dark_background -c '#000000' -c '#ff0000' --poscar ../data/zno/POSCAR
+
+
+

And the python version is:

+
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#!/usr/bin/env python3
+
+import tp
+
+# Variables
+pfile = '../data/zno/band.yaml'
+kfile = '../data/zno/kappa-m404021.hdf5'
+poscar = '../data/zno/POSCAR'
+temperature = 300
+
+colour = ['#000000', '#ff0000']
+
+# You can ignore down to line 20!
+from os import path
+if not path.isfile(kfile) or (path.getsize(kfile) < 1024*1024*100):
+    raise Exception('File not found, please use get-data.sh')
+# Stop ignoring!
+
+# Axes
+fig, ax, _ = tp.axes.large.one('dark_background')
+
+# Load
+kdata = tp.data.load.phono3py(kfile, quantities='wideband')
+pdata = tp.data.load.phonopy_dispersion(pfile)
+
+# Plot
+tp.plot.phonons.add_wideband(ax, kdata, pdata, temperature=temperature,
+                             colour=colour, poscar=poscar)
+
+# Save
+fig.savefig('tutorial-02.png')
+
+
+
+

Variables (lines 6-9)

+

It’s handy to put variables you might want to edit at the top of the +script, and also tidy in the case of long paths like here, so all +future examples will be written this way.

+
+
+

Axes (line 20)

+

All axes can take a style sheet or list of style sheets as arguments. +matplotlib comes with many preinstalled, and you can also make your +own and put them in ~/.config/matplotlib/stylelib/. I’ve installed +a couple for you already. You can list them by importing pyplot +and typing print(plt.style.available) in Python.

+
+
+

Load (lines 23-24)

+

Several plot functions, including all of the projected phonon +dispersions such as this, require multiple data inputs, so multiple +load steps are required. Most load functions also take a quantities +argument, which tells them exactly what to load, and can be a list or a +space-delimited string. In this case, there is a shorthand, +wideband, which stands in for 'frequency gamma'.

+
+
+

Plot (lines 27-28)

+

Plot commands take a wide range of arguments, from the standard +matplotlib kwargs such as alpha (transparency) and calculation +conditions, such as temperature, to custom ThermoPlotter inputs, +like here where we’ve provided two colours (black and red respectively) +which ThermoPlotter can use to generate a custom colourmap. DoS plots +and all projected phonon plots also require a POSCAR file.

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/tutorial-03.html b/docs/tutorial-03.html new file mode 100644 index 0000000..b98dd62 --- /dev/null +++ b/docs/tutorial-03.html @@ -0,0 +1,236 @@ + + + + + + Tutorial-03: Compound Axes — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorial-03: Compound Axes

+Phonon dispersion and density of states of ZnO. +

Often, a good way to draw links between data is to position them +together. Here, the DoS shows which atoms affect which parts of the +phonon dispersion. ThermoPlotter offers a number of ways to streamline +comparing graphs, including compound axes and enhanced legend handling.

+

The CLI version of this code is:

+
tp plot phonons ../data/zno/band.yaml -c '#f0901f' --dos ../data/zno/projected_dos.dat --doscolour '#d46ef9' --doscolour '#7b8eff' --legend_title ZnO --location 2
+
+
+

And the python version is:

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#!/usr/bin/env python3
+
+import tp
+
+pfile = '../data/zno/band.yaml'
+dfile = '../data/zno/projected_dos.dat'
+poscar = '../data/zno/POSCAR'
+
+colour = '#f0901f'
+colours = {'Zn': '#d46ef9',
+           'O':  '#7b8eff'}
+location = 2
+
+# Axes
+fig, ax, add_legend = tp.axes.small.one_dos()
+
+# Load
+dispersion = tp.data.load.phonopy_dispersion(pfile)
+dos = tp.data.load.phonopy_dos(dfile, poscar=poscar)
+
+# Plot
+tp.plot.phonons.add_dispersion(ax[0], dispersion, colour=colour)
+tp.plot.frequency.add_dos(ax[1], dos, colour=colours, invert=True, line=True)
+
+# Formatting
+ax[1].set_ylim(ax[0].get_ylim())
+add_legend(title='ZnO')
+
+# Save
+fig.savefig('tutorial-03.png')
+
+
+
+

Axes (line 15)

+

Rather than discard the add_legend function, we now need to keep +it. We also a different axes function, one_dos, which contains a +standard set of axes and a small ancillary one for the DoS. As there +are multiple axes, ax is now a list of axes.

+
+
+

Plot (lines 22-23)

+

As ax is a list, we need to index it with [] to select which +one we want to plot on. The order is always the same as they appear on +the plot. As we want the DoS plot to share the frequency axes with the +dispersion, the invert argument is used. All plotting functions in +the frequency module have this argument. We also need to match the +axes together, which is done on line 26.

+

As an aside, in this case we have used a POSCAR to specify which atoms +are shown in the DoS, but this can also be specified manually with the +atoms argument. This takes a string of space-delimited items, which +are either atom names (e.g. Zn) or numbers corresponding to the +previous atom name. In this way, atoms in different environments can be +separated, or multiple unalike atoms can be plotted as one.

+
+
+

Legend (line 27)

+

add_legend places a legend at one of several pre-designed places, +depending on the axes function. The default is usually to the right of, +or above the axes, which could be specified by right or above +respectively, but it can also be placed inside a set of axes using +numbers, from left to right then top to bottom. Here, there is space in +the second (DoS) axes, so we have specified place 2. It also takes +most normal matplotlib legend arguments, such as title here. +For figures with more than one set of axes, the labels are consolidated +into one legend, with duplicates removed, which uses up the handles +and labels arguments, so in order to specify your own, you must set +custom=True (not necessary for single-axes figures). +tp.axes.legend.consolidate may also be useful for non-ThermoPlotter +endaevors, as will be discussed in Tutorial-05.

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/tutorial-04.html b/docs/tutorial-04.html new file mode 100644 index 0000000..0abb88f --- /dev/null +++ b/docs/tutorial-04.html @@ -0,0 +1,291 @@ + + + + + + Tutorial-04: Layered Plots — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorial-04: Layered Plots

+Phonon dispersion convergence, density of states  and mean free path of BaSnO<sub>3</sub>. +

As well as plotting graphs on neighbouring axes, it can be informative +to plot them on the same axes to highlight links, for example how the +mean free paths of phonons in BaSnO<sub>3</sub> dip where Ba has a +strong contribution to the DoS, or how a phonon dispersion converges +with supercell size. Although this can start to make scripts more +complicated, and is not yet supported by the CLI, it is often worth the +effort.

+

The python version of this code is:

+
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#!/usr/bin/env python3
+
+import tp
+
+scs = '222 333 444 555'.split()
+pfiles = ['../data/basno3/band-{}.yaml'.format(s) for s in scs]
+kfile = '../data/basno3/kappa-m363636.hdf5'
+dfile = '../data/basno3/projected_dos.dat'
+poscar = '../data/basno3/POSCAR'
+
+direction = 'avg'
+temperature = 300
+waterfall = 'mean_free_path'
+quantities = ['waterfall', waterfall]
+
+colour = 'winter_r'
+colours = {'Ba': '#ffcf06',
+           'Sn': '#59c605',
+           'O':  '#00b1f7'}
+cmap = 'viridis'
+
+# You can ignore down to line 23!
+from os import path
+if not path.isfile(kfile) or (path.getsize(kfile) < 1024*1024*100):
+    raise Exception('File not found, please use get-data.sh')
+# Stop ignoring!
+
+# Axes
+fig, ax, add_legend = tp.axes.small.two_h()
+
+# Load
+dispersions = [tp.data.load.phonopy_dispersion(f) for f in pfiles]
+kappa = tp.data.load.phono3py(kfile, quantities=quantities)
+dos = tp.data.load.phonopy_dos(dfile, poscar=poscar)
+
+# Plot
+tp.plot.phonons.add_multi(ax[0], dispersions, colour=colour, label=scs)
+tp.plot.frequency.format_waterfall(ax[1], kappa, waterfall, direction=direction,
+                                   temperature=temperature, invert=True)
+tp.plot.frequency.add_dos(ax[1], dos, colour=colours, scale=True, main=False,
+                          alpha=0.6, line=False, invert=True)
+tp.plot.frequency.add_waterfall(ax[1], kappa, waterfall, colour=cmap,
+                                direction=direction, temperature=temperature,
+                                invert=True)
+
+# Formatting
+
+tp.plot.utilities.set_locators(ax[1], x='log', y='linear')
+axlabels = tp.settings.labels()
+ax[1].set_xlabel(axlabels['mean_free_path'])
+ax[1].set_ylabel(axlabels['frequency'])
+add_legend()
+
+# Save
+fig.savefig('tutorial-04.png')
+
+
+
+

Axes (line 29)

+

Here we use two_h. h stands for horizontal, and there is a +corresponding vertical set of axes, two_v. They also come with +space for colourbars, by adding _colourbars to their names.

+
+
+

Load (line 32)

+

We need lists of files here, we’ve used list comprehensions to generate +the file names and load them, but you could also use something like:

+
from glob import glob
+pfiles = glob('band-*.yaml')
+
+
+

Although in that case, you would also need to define the labels.

+
+
+

Plot (lines 38-44)

+

add_dos and add_cumkappa have the arguments main and +scale, which enable them to be used on the same axes as plots with +other axis scales. main causes the axes ticks, labels and limits to +be set for the plot, so turning it off doesn’t interfere with the +current configuration. scale scales the data to the axes, rather +than the axes to the data, so everything is visible. If both main +and scale are set, the y-axis (or x, if invert) is scaled to +percent.

+

It can look better to have the waterfall plot above the DoS, but the +DoS should be scaled to the waterfall axes. Therefore, there is a +function, format_waterfall, which sets the scale without plotting +the waterfall plot. Running format_waterfall, then add_dos, +then add_waterfall solves this, however it doesn’t work properly if +line=True.

+
+
+

Formatting (lines 48-51)

+

Setting invert removes the y-axis labels and shortens the x-axis +one in anticipation of being a DoS-style set of axes, but this can be +reversed with some helper functions: set_locators sets the axis +scales and tick locators for each axis, and also has a DoS argument, +which removes the ticks and tick labels and the y axis label, while all +the default labels can be accessed with settings.labels. These will +be covered more in Tutorial-05.

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/tutorial-05.html b/docs/tutorial-05.html new file mode 100644 index 0000000..3721d67 --- /dev/null +++ b/docs/tutorial-05.html @@ -0,0 +1,208 @@ + + + + + + Tutorial-05: Helper Functions — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorial-05: Helper Functions

+Electrical conductivity, Seebeck coefficient and lattice thermal conductivity of BaSnO\ :sub:`3` +

ThermoPlotter contains a number of helper functions that may be useful +even when not using the core functionality. We will cover several of +these here, however this particular example is also plottable via the +CLI:

+
tp plot transport ../data/basno3/transport_75x75x75.json -k ../data/basno3/kappa-m363636.hdf5 -q conductivity -q seebeck -q lattice_thermal_conductivity -n 1e18 -n 1e19 -n 1e20 -n 1e21 --tmin 0 --location 3
+
+
+

The full script is long and mostly irrelevant, but can be found here.

+
+

Axes (line 20)

+
plt.style.use('tp')
+
+
+

ThermoPlotter comes with two matplotlib styles, tp and +tp-large, for small and large axes respectively, which are +accessible any time using plt.style.use.

+
+
+

Resolve (lines 36 and 41)

+
tp.data.utilities.resolve(adata, q, direction=direction, doping=d)
+
+
+

tp.data.utilities.resolve resolves a data array by dependent +properties. As arguments, it takes a data dictionary, an array of the +names of the quantities to be resolved, and the dependent variable +values. This can be used easily with data loaded through ThermoPlotter, +but with some minor alterations, almost any data can be resolved.

+

Most ThermoPlotter data dictionaries come with a meta +subdictionary, which contains metadata including units, array shapes +and data source. For resolve to work, it needs a dimensions +subdictionary in meta, which should contain an array with the same +name as the variable to be resolved. This should contain the names of +the dependent variables in the order of the data dimensions, except +directions, which can be either 3 or 6. For example, +adata['meta']['dimensions']['seebeck'] == ['temperature', 'doping', 3, 3]. +The direction is represented by a 3x3 array. The other thing that is +needed is for the dependent variables to also be in the dictionary. +ThermoPlotter automatically loads dependent variables.

+

resolve does not interpolate, but rather rounds to the nearest data +point, which it saves to ['meta']['variable_name'], so you can be +sure what the data is. This is also useful in setting legend labels, as +on line 38.

+
+
+

Locators, Ticks and Labels (lines 45-49)

+
axlabels = tp.settings.labels()
+for i, q in enumerate([*quantities, q]):
+    ax[i].set_xlabel(axlabels['temperature'])
+    ax[i].set_ylabel(axlabels[q])
+    tp.plot.utilities.set_locators(ax[i], x='linear', y=scale[i])
+
+
+

There are several functions to aid in formatting axes. +tp.settings.labels, and its variations large_, long_, +medium_ and short_labels return a dictionary of axes labels +(more on these in 06-package-customisation). +tp.plot.utilities.set_locators sets the locators, if you provide a +set of axes and set x and y to either 'linear' or 'log' +as appropriate.

+
+
+

Legends (lines 51-54)

+
handles, labels = tp.axes.legend.consolidate(ax)
+ax[2].legend(loc='best', title=axlabels['doping'], handles=handles,
+             labels=labels)
+tp.axes.legend.alphabetise(ax, preset='roman', suffix=')', x=-0.12)
+
+
+

tp.axes.legend.consolidate consolidates the legends of a list of +axes into one, ensuring no duplicates, and returns the handles and +labels, which can then be passed to ax.legend.

+

Not exactly a legend, but tp.axes.legend.alphabetise adds labels +to the axes. preset``s are available for ``latin and greek +alphabetisation, and arabic and roman enumeration. +Capitalising the first letter (e.g. Greek) will capitalise the +labels where applicable. Fully custom labels can also be specified +using the labels argument, along with prefixes and +suffixes, and the position can be modified with x and y.

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/tutorial-06.html b/docs/tutorial-06.html new file mode 100644 index 0000000..3428354 --- /dev/null +++ b/docs/tutorial-06.html @@ -0,0 +1,174 @@ + + + + + + Tutorial-06: Package Customisation — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorial-06: Package Customisation

+

First we’ll look at the tprc.yaml, which can customise how +ThermoPlotter behaves, and then how you might expand it.

+
+

tprc.yaml

+

tprc.yaml is a configuration file which allows you to customise +many aspects of ThermoPlotter. A template is provided in the top +directory, but to use it it must be saved as ~/.config/tprc.yaml. +The file is basically a dictionary. If you prefer your own style sheet, +you can set it as default by setting style: yourstyle, and the same +for large_style, which will need a larger font size. To change the +number of ticks on an axis, you can change the locator, e.g. to get +a maximum of five major ticks, with 10 minor ticks each you would do:

+
locator:
+    major: 5
+    minor: 10
+
+
+

The quantity aliases, conversions, units and kwargs are all nested +dictionaries like the locators. The aliases are listed as:

+
to_xxx:
+    alias: xxx_name
+
+
+

If you add unit conversions, remember to update the units and labels +too! An example has been provided for converting from +S m-1 to S cm-1 here. +There are six labels dictionaries. long_, medium_ and +short_labels contain the actual labels of those lengths, while +labels, inverted_labels and large_labels point to which of +those you would like to default to for small, inverted and large axes, +respectively. For example, if you prefer to put a inverted DoSs in a +separate axes rather than a DoS axes, you may want to set +inverted_labels: long. Finally, there are the default kwargs +for each function, which are passed to the matplotlib plotting +function, such as plt.plot. These override defaults set in the +ThermoPlotter plotting function, but are overridden by arguments +specified by the user (in the Python inteface, extra arguments will be +passed on to the underlying matplotlib plotting function).

+
+
+

Extending ThermoPlotter

+

Due to its modular nature, extending ThermoPlotter should be relatively +easy. So long as it reads or writes data in the standard ThermoPlotter +format, a function can be added to a module without having to worry +about conflicts with the rest of the code. The exception are the +settings.py and tprc.yaml, which may need extra labels, kwargs, +etc. if a new function is added elsewhere. We welcome contributions!

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/tutorial-0X.html b/docs/tutorial-0X.html new file mode 100644 index 0000000..391b073 --- /dev/null +++ b/docs/tutorial-0X.html @@ -0,0 +1,169 @@ + + + + + + Tutorial-0X: VASP Assists — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorial-0X: VASP Assists

+

Some of the calculations required to obtain the data to run e.g. AMSET +and Phono3py can be very expensive. To reduce that burden, there are a +few basic functions to make calculations more efficient, at least in +VASP.

+
+

Zero-Weighted k-points

+

AMSET and BoltzTraP require dense k-point grids to get accurate results. +Not all k-points are created equal, however, so we have provided a tool +to combine two KPOINTS files, the converged KPOINTS file which must be +weighted, and a second file of less equal k-points which can be zero- +weighted, to increase the population without costing so much as their +bretheren.

+
tp.setup.get_kpoint('weighted_KPOINTS', 'unweighted_KPOINTS')
+
+
+
tp gen kpoints -k weighted_KPOINTS -z unweighted_KPOINTS
+
+
+

When setting KPAR, unweighted k-points should not be considered. Our +KPAR generator suggests suitable KPAR values, ignoring the zero- +weighted k-points.

+
tp.setup.get_kpar('KPOINTS')
+
+
+
tp gen kpar-k KPOINTS
+
+
+
+
+

Target Lattice Thermal Conducitivity

+

While not related to VASP, here seems a good point to mention the +kappa-target plot, which shows what lattice thermal conductivity would +be required to achieve a specified ZT. If its too low, you may not want +to bother with the expensive third-order+ phonon caculations!

+
+
+

Merge

+

Bonus 2: tp.data.utilities.merge uses the tp metadata to combine +multiple data dictionaries, so one can obtain denser data for memory- +intensive calculations (such as AMSET) by running multiple times and +merging the data dictionaries before plotting.

+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/docs/tutorials.html b/docs/tutorials.html new file mode 100644 index 0000000..cf5efbd --- /dev/null +++ b/docs/tutorials.html @@ -0,0 +1,169 @@ + + + + + + Tutorials — ThermoPlotter 2.0.0 documentation + + + + + + + + + + + + + + + +
+ + +
+ +
+
+
+ +
+
+
+
+ +
+

Tutorials

+
+
+

Here we have compiled a series of tutorials hoping to introduce the +structure of tp (particularly tutorials 01-04), as well as more +specialised functions which may not be of interest to many users, but +may also be of more general use beyond the scope of this package +(mainly tutorials 05 and 06). We also have a number of examples of plot +types in the gallery.

+
+
Tutorial-00: CLI Fundamentals
    +
  • A brief tutorial on the command-line interface (CLI).

  • +
+
+
Tutorial-01: Python Foundations
    +
  • An introduction to the structure of ThermoPlotter when used as a +Python package.

  • +
+
+
Tutorial-02: Individual Customaisation
    +
  • Introduction to legends, abbreviations, customisation arguments and +cutom colourmaps.

  • +
+
+
Tutorial-03: Compound Axes
    +
  • Demonstration of more complex axes formats and arguments and +functions to facilitate this.

  • +
+
+
Tutorial-04: Layered Plots
    +
  • An example of how disparate dataset can share the same axes.

  • +
+
+
Tutorial-05: Helper Functions
    +
  • Examples of ancillary functions that can help tp and non-tp scripts +parse data and format plots.

  • +
+
+
Tutorial-06: Package Customisation
    +
  • Information on the tprc.yaml, which lets you customise default +units, labels and styles; and a note on expanding ThermoPlotter.

  • +
+
+
Tutorial-0X: VASP Assists
    +
  • A selection of scripts to help get the most out of VASP calculations, +and some extras.

  • +
+
+
+
+ + +
+
+ +
+
+
+
+ + + + \ No newline at end of file diff --git a/examples/00-cli-fundamentals/README.rst b/examples/00-cli-fundamentals/README.rst index 7f75c88..2924899 100644 --- a/examples/00-cli-fundamentals/README.rst +++ b/examples/00-cli-fundamentals/README.rst @@ -1,3 +1,7 @@ +----------------------------- +Tutorial-00: CLI Fundamentals +----------------------------- + The simplest way to use ThermoPlotter is via the command-line interface (CLI). This is easily navigable due to its modular structure. To get started, simply type ``tp`` into the command line, and a list of @@ -11,12 +15,12 @@ a detailed description of how to use the function, e.g. Typically, you will need one or more data files, which are inputted directly after the command, e.g. ``tp plot avg-rates mesh.h5``. Then there is a list of optional inputs for customisation. Options with a -slash, e.g. ``--total / --nototal`` are toggles, which can be appended +slash, e.g. ``--total/--nototal`` are toggles, which can be appended by themselves, while other options normally require something else written afterwards, e.g. ``-n 1e19``. If there is a list in square brackets, the appended text must be from that list. Many options can take multiple values, in which case the tag will need to be repeated: ``-m '*' -m 'o'``. -Later examples will mention if the CLI can be used instead, but will -focus on the python interface. \ No newline at end of file +Later tutorials will mention if the CLI can be used instead, but will +focus on the python interface. diff --git a/examples/01-python-foundations/README.rst b/examples/01-python-foundations/README.rst index 9c41184..b15c43b 100644 --- a/examples/01-python-foundations/README.rst +++ b/examples/01-python-foundations/README.rst @@ -1,75 +1,94 @@ -.. image:: phonons.png - :alt: Phonon dispersion of ZnO. - -The most basic plots in ThermoPlotter consist of four commands: - - 1. axes - 2. load - 3. plot - 4. save - -ThermoPlotter offers ways to do the first three (the last is trivial), -but each part can be replaced by your own code if you prefer. - -The CLI version of this code is: - -.. code-block:: bash - - tp plot phonons ../data/zno/band.yaml - ----- -Axes ----- - -ThermoPlotter offers a number of pre-sized axes in the ``axes`` module. -Within, there is a ``large`` module, which provides presentation- -oriented figures, but these take relatively long to load so here we use -``small``, which is better for papers. The functions consist of the -number of primary axes, and a description where necessary. In this -case, we use the most basic ``one``. - -Every function returns three things: - - 1. figure: The whole plot area, used in step 4. - 2. axes: Where the data goes, used in step 3. - 3. add_legend: Adds a legend. We don't use it here, so we've thrown it - away by assigning it to ``_``. Giving it any name and not using it - has the same effect. Legends will be discussed in example 03. - -This command can easily be replaced with ``matplotlib.pyplot`` commands -such as ``figure`` and ``subfigs``. - ----- -Load ----- - -ThermoPlotter contains several data loading functions for different -inputs in the ``data.load`` module. At their most basic, these take a -file to read from, and return a dictionary of the data. - -While you can load your own data, ThermoPlotter takes several steps to -ensure consistent format and units between codes and also with some -old versions of these codes; and with the plotting functions. It also -consistently applies cutom unit conversions and provides metadata -including array shapes, units and data sources, so care should be -taken if this step is done manually. - ----- -Plot ----- - -ThermoPlotter contains a number of plotting functions in the ``plot`` -module. At their most basic, they take a set of axes to plot on, and a -data dictionary to read from. All plot functions also take a number of -customisation option, including all the ``kwargs`` from the underlying -``matplotlib`` function. - -This stage can be replaced with ordinary ``matplotlib`` functions such -as ``ax.plot``, which can be assisted by a number of ancillary -ThermoPlotter functions discussed later. - ----- -Save ----- - -Simply ``figure.savefig(name.extension)``. +------------------------------- +Tutorial-01: Python Foundations +------------------------------- + +.. image:: tutorial-01.png + :alt: Phonon dispersion of ZnO. + +The most basic plots in ThermoPlotter consist of four commands: + + 1. axes + 2. load + 3. plot + 4. save + +ThermoPlotter offers ways to do the first three (the last is trivial), +but each part can be replaced by your own code if you prefer. + +The CLI version of this code is: + +.. code-block:: bash + + tp plot phonons ../data/zno/band.yaml + +And the python version is: + +.. literalinclude:: tutorial-01.py + :language: python + :linenos: + :emphasize-lines: 6,9,12,15 + +Axes (line 6) +------------- + +ThermoPlotter offers a number of pre-sized axes in the ``axes`` module. +Within, there is a ``large`` module, which provides presentation- +oriented figures, but these take relatively long to load so here we use +``small``, which is better for papers. The functions consist of the +number of primary axes, and a description where necessary. In this +case, we use the most basic ``one``. + +Every function returns three things: + + 1. figure: The whole plot area, used in step 4. + 2. axes: Where the data goes, used in step 3. + 3. add_legend: Adds a legend. We don't use it here, so we've thrown it + away by assigning it to ``_``. Giving it any name and not using it + has the same effect. Legends will be discussed in `Tutorial-03`_. + +This command can easily be replaced with ``matplotlib.pyplot`` commands +such as ``figure`` and ``subfigs``. + +Load (line 9) +------------- + +ThermoPlotter contains several data loading functions for different +inputs in the ``data.load`` module. At their most basic, these take a +file to read from, and return a dictionary of the data. + +While you can load your own data, ThermoPlotter takes several steps to +ensure consistent format and units between codes and also with some +old versions of these codes; and with the plotting functions. It also +consistently applies custom unit conversions and provides metadata +including array shapes, units and data sources, so care should be +taken if this step is done manually. + +Plot (line 12) +-------------- + +ThermoPlotter contains a number of plotting functions in the ``plot`` +module. At their most basic, they take a set of axes to plot on, and a +data dictionary to read from. All plot functions also take a number of +customisation option, including all the ``kwargs`` from the underlying +``matplotlib`` function. + +This stage can be replaced with ordinary ``matplotlib`` functions such +as ``ax.plot``, which can be assisted by a number of ancillary +ThermoPlotter functions discussed in `Tutorial-05`_. + +Save (line 15) +-------------- + +Simply ``figure.savefig(name.extension)``. + +More Help +--------- + +ThermoPlotter has extensive docs. Docstrings are available throughout +the code itself, if you are using IPython or Jupyter and you can access +them by typing the command name followed by two question marks, and +IDEs normally have options too. If you are on the master branch, +they can also be found `here `_. + +.. _Tutorial-03: https://smtg-ucl.github.io/ThermoPlotter/tutorial-03.html +.. _Tutorial-05: https://smtg-ucl.github.io/ThermoPlotter/tutorial-05.html diff --git a/examples/01-python-foundations/phonons.png b/examples/01-python-foundations/phonons.png deleted file mode 100644 index 4dd0039..0000000 Binary files a/examples/01-python-foundations/phonons.png and /dev/null differ diff --git a/examples/01-python-foundations/tutorial-01.png b/examples/01-python-foundations/tutorial-01.png new file mode 100644 index 0000000..1cd2bd9 Binary files /dev/null and b/examples/01-python-foundations/tutorial-01.png differ diff --git a/examples/01-python-foundations/tutorial-01.py b/examples/01-python-foundations/tutorial-01.py new file mode 100644 index 0000000..6254ec4 --- /dev/null +++ b/examples/01-python-foundations/tutorial-01.py @@ -0,0 +1,15 @@ +#!/usr/bin/env python3 + +import tp + +# Axes +fig, ax, _ = tp.axes.small.one() + +# Load +dispersion = tp.data.load.phonopy_dispersion('../data/zno/band.yaml') + +# Plot +tp.plot.phonons.add_dispersion(ax, dispersion) + +# Save +fig.savefig('tutorial-01.png') diff --git a/examples/02-individual-customisation/README.rst b/examples/02-individual-customisation/README.rst index 58914f1..bdd4b21 100644 --- a/examples/02-individual-customisation/README.rst +++ b/examples/02-individual-customisation/README.rst @@ -1,52 +1,61 @@ -.. image:: wideband.png - :alt: Finite bandwidth phonon dispersion of ZnO. - -In most cases, plotting scripts will be more complex than example 01. -Many functions require more inputs, and most users will want to -customise plots with colours and stuff. - -The CLI version of this code is: - -.. code-block:: bash - - tp plot wideband ../data/zno/band.yaml ../data/zno/kappa-m404021.hdf5 --large -s dark_background -c '#000000' -c '#ff0000' --poscar ../data/zno/POSCAR - ---------- -Variables ---------- - -It's handy to put variables you might want to edit at the top of the -script, and also tidy in the case of long paths like here, so all -future examples will be written this way. - ----- -Axes ----- - -All axes can take a style sheet or list of style sheets as arguments. -``matplotlib`` comes with many preinstalled, and you can also make your -own and put them in ``~/.config/matplotlib/stylelib/``. I've installed -a couple for you already :wink:. You can list them by importing pyplot -and typing ``print(plt.style.available)`` in Python. - ----- -Load ----- - -Several plot functions, including all of the projected phonon -dispersions such as this, require multiple data inputs, so multiple -load steps are required. Most load functions also take a ``quantities`` -argument, which tells them exactly what to load, and can be a list or a -space-delimited string. In this case, there is a shorthand, -``wideband``, which stands in for ``'frequency gamma'``. - ----- -Plot ----- - -Plot commands take a wide range of arguments, from the standard -matplotlib kwargs such as ``alpha`` (transparency) and calculation -conditions, such as ``temperature``, to custom ThermoPlotter inputs, -like here where we've provided two colours (black and red respectively) -which ThermoPlotter can use to generate a custom colourmap. DoS plots -and all projected phonon plots also require a POSCAR file. +------------------------------------- +Tutorial-02: Individual Customisation +------------------------------------- + +.. image:: tutorial-02.png + :alt: Finite bandwidth phonon dispersion of ZnO. + +In most cases, plotting scripts will be more complex than `Tutorial-01`_. +Many functions require more inputs, and most users will want to +customise plots with colours and stuff. + +The CLI version of this code is: + +.. code-block:: bash + + tp plot wideband ../data/zno/band.yaml ../data/zno/kappa-m404021.hdf5 --large -s dark_background -c '#000000' -c '#ff0000' --poscar ../data/zno/POSCAR + +And the python version is: + +.. literalinclude:: tutorial-02.py + :language: python + :linenos: + :emphasize-lines: 6-9,20,23,24,27,28 + +Variables (lines 6-9) +--------------------- + +It's handy to put variables you might want to edit at the top of the +script, and also tidy in the case of long paths like here, so all +future examples will be written this way. + +Axes (line 20) +-------------- + +All axes can take a style sheet or list of style sheets as arguments. +``matplotlib`` comes with many preinstalled, and you can also make your +own and put them in ``~/.config/matplotlib/stylelib/``. I've installed +a couple for you already. You can list them by importing pyplot +and typing ``print(plt.style.available)`` in Python. + +Load (lines 23-24) +------------------ + +Several plot functions, including all of the projected phonon +dispersions such as this, require multiple data inputs, so multiple +load steps are required. Most load functions also take a ``quantities`` +argument, which tells them exactly what to load, and can be a list or a +space-delimited string. In this case, there is a shorthand, +``wideband``, which stands in for ``'frequency gamma'``. + +Plot (lines 27-28) +------------------ + +Plot commands take a wide range of arguments, from the standard +matplotlib kwargs such as ``alpha`` (transparency) and calculation +conditions, such as ``temperature``, to custom ThermoPlotter inputs, +like here where we've provided two colours (black and red respectively) +which ThermoPlotter can use to generate a custom colourmap. DoS plots +and all projected phonon plots also require a POSCAR file. + +.. _Tutorial-01: https://smtg-ucl.github.io/ThermoPlotter/tutorial-01.html diff --git a/examples/02-individual-customisation/tutorial-02.png b/examples/02-individual-customisation/tutorial-02.png new file mode 100644 index 0000000..132a4ec Binary files /dev/null and b/examples/02-individual-customisation/tutorial-02.png differ diff --git a/examples/02-individual-customisation/tutorial-02.py b/examples/02-individual-customisation/tutorial-02.py new file mode 100644 index 0000000..9048ed8 --- /dev/null +++ b/examples/02-individual-customisation/tutorial-02.py @@ -0,0 +1,31 @@ +#!/usr/bin/env python3 + +import tp + +# Variables +pfile = '../data/zno/band.yaml' +kfile = '../data/zno/kappa-m404021.hdf5' +poscar = '../data/zno/POSCAR' +temperature = 300 + +colour = ['#000000', '#ff0000'] + +# You can ignore down to line 20! +from os import path +if not path.isfile(kfile) or (path.getsize(kfile) < 1024*1024*100): + raise Exception('File not found, please use get-data.sh') +# Stop ignoring! + +# Axes +fig, ax, _ = tp.axes.large.one('dark_background') + +# Load +kdata = tp.data.load.phono3py(kfile, quantities='wideband') +pdata = tp.data.load.phonopy_dispersion(pfile) + +# Plot +tp.plot.phonons.add_wideband(ax, kdata, pdata, temperature=temperature, + colour=colour, poscar=poscar) + +# Save +fig.savefig('tutorial-02.png') diff --git a/examples/03-compound-axes/README.rst b/examples/03-compound-axes/README.rst index d0c1ebc..a074c13 100644 --- a/examples/03-compound-axes/README.rst +++ b/examples/03-compound-axes/README.rst @@ -1,58 +1,68 @@ -.. image:: phonons.png - :alt: Phonon dispersion and density of states of ZnO. - -Often, a good way to draw links between data is to position them -together. Here, the DoS shows which atoms affect which parts of the -phonon dispersion. ThermoPlotter offers a number of ways to streamline -comparing graphs, including compound axes and enhanced legend handling. - -The CLI version of this code is: - -.. code-block:: bash - - tp plot phonons ../data/zno/band.yaml -c '#f0901f' --dos ../data/zno/projected_dos.dat --doscolour '#d46ef9' --doscolour '#7b8eff' --legend_title ZnO --location 2 - ----- -Axes ----- - -Rather than discard the ``add_legend`` function, we now need to keep -it. We also a different axes function, ``one_dos``, which contains a -standard set of axes and a small ancillary one for the DoS. As there -are multiple axes, ``ax`` is now a list of axes. - ----- -Plot ----- - -As ``ax`` is a list, we need to index it with ``[]`` to select which -one we want to plot on. The order is always the same as they appear on -the plot. As we want the DoS plot to share the frequency axes with the -dispersion, the ``invert`` argument is used. All plotting functions in -the ``frequency`` module have this argument. We also need to match the -axes together, which is done on line 26. - -As an aside, in this case we have used a POSCAR to specify which atoms -are shown in the DoS, but this can also be specified manually with the -``atoms`` argument. This takes a string of space-delimited items, which -are either atom names (e.g. Zn) or numbers corresponding to the -previous atom name. In this way, atoms in different environments can be -separated, or multiple unalike atoms can be plotted as one. - ------- -Legend ------- - -``add_legend`` places a legend at one of several pre-designed places, -depending on the axes function. The default is usually to the right of, -or above the axes, which could be specified by ``right`` or ``above`` -respectively, but it can also be placed inside a set of axes using -numbers, from left to right then top to bottom. Here, there is space in -the second (DoS) axes, so we have specified place ``2``. It also takes -most normal ``matplotlib`` legend arguments, such as ``title`` here. -For figures with more than one set of axes, the labels are consolidated -into one legend, with duplicates removed, which uses up the ``handles`` -and ``labels`` arguments, so in order to specify your own, you must set -``custom=True`` (not necessary for single-axes figures). -``tp.axes.legend.consolidate`` may also be useful for non-ThermoPlotter -endaevors, as will be discussed in example 05 +-------------------------- +Tutorial-03: Compound Axes +-------------------------- + +.. image:: tutorial-03.png + :alt: Phonon dispersion and density of states of ZnO. + +Often, a good way to draw links between data is to position them +together. Here, the DoS shows which atoms affect which parts of the +phonon dispersion. ThermoPlotter offers a number of ways to streamline +comparing graphs, including compound axes and enhanced legend handling. + +The CLI version of this code is: + +.. code-block:: bash + + tp plot phonons ../data/zno/band.yaml -c '#f0901f' --dos ../data/zno/projected_dos.dat --doscolour '#d46ef9' --doscolour '#7b8eff' --legend_title ZnO --location 2 + +And the python version is: + +.. literalinclude:: tutorial-03.py + :language: python + :linenos: + :emphasize-lines: 15,22,23,27 + +Axes (line 15) +-------------- + +Rather than discard the ``add_legend`` function, we now need to keep +it. We also a different axes function, ``one_dos``, which contains a +standard set of axes and a small ancillary one for the DoS. As there +are multiple axes, ``ax`` is now a list of axes. + +Plot (lines 22-23) +------------------ + +As ``ax`` is a list, we need to index it with ``[]`` to select which +one we want to plot on. The order is always the same as they appear on +the plot. As we want the DoS plot to share the frequency axes with the +dispersion, the ``invert`` argument is used. All plotting functions in +the ``frequency`` module have this argument. We also need to match the +axes together, which is done on line 26. + +As an aside, in this case we have used a POSCAR to specify which atoms +are shown in the DoS, but this can also be specified manually with the +``atoms`` argument. This takes a string of space-delimited items, which +are either atom names (e.g. Zn) or numbers corresponding to the +previous atom name. In this way, atoms in different environments can be +separated, or multiple unalike atoms can be plotted as one. + +Legend (line 27) +---------------- + +``add_legend`` places a legend at one of several pre-designed places, +depending on the axes function. The default is usually to the right of, +or above the axes, which could be specified by ``right`` or ``above`` +respectively, but it can also be placed inside a set of axes using +numbers, from left to right then top to bottom. Here, there is space in +the second (DoS) axes, so we have specified place ``2``. It also takes +most normal ``matplotlib`` legend arguments, such as ``title`` here. +For figures with more than one set of axes, the labels are consolidated +into one legend, with duplicates removed, which uses up the ``handles`` +and ``labels`` arguments, so in order to specify your own, you must set +``custom=True`` (not necessary for single-axes figures). +``tp.axes.legend.consolidate`` may also be useful for non-ThermoPlotter +endaevors, as will be discussed in `Tutorial-05`_. + +.. _Tutorial-05: https://smtg-ucl.github.io/ThermoPlotter/tutorial-05.html \ No newline at end of file diff --git a/examples/03-compound-axes/phonons.png b/examples/03-compound-axes/phonons.png deleted file mode 100644 index a51169f..0000000 Binary files a/examples/03-compound-axes/phonons.png and /dev/null differ diff --git a/examples/03-compound-axes/tutorial-03.png b/examples/03-compound-axes/tutorial-03.png new file mode 100644 index 0000000..c4f4f7e Binary files /dev/null and b/examples/03-compound-axes/tutorial-03.png differ diff --git a/examples/03-compound-axes/tutorial-03.py b/examples/03-compound-axes/tutorial-03.py new file mode 100644 index 0000000..aca17c1 --- /dev/null +++ b/examples/03-compound-axes/tutorial-03.py @@ -0,0 +1,30 @@ +#!/usr/bin/env python3 + +import tp + +pfile = '../data/zno/band.yaml' +dfile = '../data/zno/projected_dos.dat' +poscar = '../data/zno/POSCAR' + +colour = '#f0901f' +colours = {'Zn': '#d46ef9', + 'O': '#7b8eff'} +location = 2 + +# Axes +fig, ax, add_legend = tp.axes.small.one_dos() + +# Load +dispersion = tp.data.load.phonopy_dispersion(pfile) +dos = tp.data.load.phonopy_dos(dfile, poscar=poscar) + +# Plot +tp.plot.phonons.add_dispersion(ax[0], dispersion, colour=colour) +tp.plot.frequency.add_dos(ax[1], dos, colour=colours, invert=True, line=True) + +# Formatting +ax[1].set_ylim(ax[0].get_ylim()) +add_legend(title='ZnO') + +# Save +fig.savefig('tutorial-03.png') diff --git a/examples/04-layered-plots/README.rst b/examples/04-layered-plots/README.rst index 048aa47..a5eb61f 100644 --- a/examples/04-layered-plots/README.rst +++ b/examples/04-layered-plots/README.rst @@ -1,64 +1,73 @@ -.. image:: phonons.png - :alt: Phonon dispersion convergence, density of states and mean free path of BaSnO3. - -As well as plotting graphs on neighbouring axes, it can be informative -to plot them on the same axes to highlight links, for example how the -mean free paths of phonons in BaSnO3 dip where Ba has a -strong contribution to the DoS, or how a phonon dispersion converges -with supercell size. Although this can start to make scripts more -complicated, and is not yet supported by the CLI, it is often worth the -effort. - ----- -Axes ----- - -Here we use ``two_h``. h stands for horizontal, and there is a -corresponding vertical set of axes, ``two_v``. They also come with -colourbars, by adding ``_colourbars`` to their names. - ----- -Load ----- - -We need lists of files here, we've used list comprehensions to generate -the file names and load them, but you could also use something like: - -.. code-block:: python - - from glob import glob - pfiles = glob('band-*.yaml') - -Although in that case, you would also need to define the labels. - ----- -Plot ----- - -``add_dos`` and ``add_cumkappa`` have the arguments ``main`` and -``scale``, which enable them to be used on the same axes as plots with -other axis scales. ``main``causes the axes ticks, labels and limits to -be set for the plot, so turning it off doesn't interfere with the -current configuration. ``scale`` scales the data to the axes, rather -than the axes to the data, so everything is visible. If both ``main`` -and ``scale`` are set, the y-axis (or x, if ``invert``) is scaled to -percent. - -It can look better to have the waterfall plot above the DoS, but the -DoS should be scaled to the waterfall axes. Therefore, there is a -function, ``format_waterfall``, which sets the scale without plotting -the waterfall plot. Running ``format_waterfall``, then ``add_dos``, -then ``add_waterfall`` solves this, however it doesn't work properly if -``line=True``. - ----------- -Formatting ----------- - -Setting ``invert`` removes the y-axis labels and shortens the x-axis -one in anticipation of being a DoS-style set of axes, but this can be -reversed with some helper functions: ``set_locators`` sets the axis -scales and tick locators for each axis, and also has a DoS argument, -which removes the ticks and tick labels and the y axis label, while all -the default labels can be accessed with ``settings.labels``. These will -be covered more in example 05. +-------------------------- +Tutorial-04: Layered Plots +-------------------------- + +.. image:: tutorial-04.png + :alt: Phonon dispersion convergence, density of states and mean free path of BaSnO3. + +As well as plotting graphs on neighbouring axes, it can be informative +to plot them on the same axes to highlight links, for example how the +mean free paths of phonons in BaSnO3 dip where Ba has a +strong contribution to the DoS, or how a phonon dispersion converges +with supercell size. Although this can start to make scripts more +complicated, and is not yet supported by the CLI, it is often worth the +effort. + +The python version of this code is: + +.. literalinclude:: tutorial-04.py + :language: python + :linenos: + :emphasize-lines: 29,32,38-44,48-51 + +Axes (line 29) +-------------- + +Here we use ``two_h``. h stands for horizontal, and there is a +corresponding vertical set of axes, ``two_v``. They also come with +space for colourbars, by adding ``_colourbars`` to their names. + +Load (line 32) +-------------- + +We need lists of files here, we've used list comprehensions to generate +the file names and load them, but you could also use something like: + +.. code-block:: python + + from glob import glob + pfiles = glob('band-*.yaml') + +Although in that case, you would also need to define the labels. + +Plot (lines 38-44) +------------------ + +``add_dos`` and ``add_cumkappa`` have the arguments ``main`` and +``scale``, which enable them to be used on the same axes as plots with +other axis scales. ``main`` causes the axes ticks, labels and limits to +be set for the plot, so turning it off doesn't interfere with the +current configuration. ``scale`` scales the data to the axes, rather +than the axes to the data, so everything is visible. If both ``main`` +and ``scale`` are set, the y-axis (or x, if ``invert``) is scaled to +percent. + +It can look better to have the waterfall plot above the DoS, but the +DoS should be scaled to the waterfall axes. Therefore, there is a +function, ``format_waterfall``, which sets the scale without plotting +the waterfall plot. Running ``format_waterfall``, then ``add_dos``, +then ``add_waterfall`` solves this, however it doesn't work properly if +``line=True``. + +Formatting (lines 48-51) +------------------------ + +Setting ``invert`` removes the y-axis labels and shortens the x-axis +one in anticipation of being a DoS-style set of axes, but this can be +reversed with some helper functions: ``set_locators`` sets the axis +scales and tick locators for each axis, and also has a DoS argument, +which removes the ticks and tick labels and the y axis label, while all +the default labels can be accessed with ``settings.labels``. These will +be covered more in `Tutorial-05`_. + +.. _Tutorial-05: https://smtg-ucl.github.io/ThermoPlotter/tutorial-05.html diff --git a/examples/04-layered-plots/tutorial-04.png b/examples/04-layered-plots/tutorial-04.png new file mode 100644 index 0000000..cfa036a Binary files /dev/null and b/examples/04-layered-plots/tutorial-04.png differ diff --git a/examples/04-layered-plots/tutorial-04.py b/examples/04-layered-plots/tutorial-04.py new file mode 100644 index 0000000..927024f --- /dev/null +++ b/examples/04-layered-plots/tutorial-04.py @@ -0,0 +1,55 @@ +#!/usr/bin/env python3 + +import tp + +scs = '222 333 444 555'.split() +pfiles = ['../data/basno3/band-{}.yaml'.format(s) for s in scs] +kfile = '../data/basno3/kappa-m363636.hdf5' +dfile = '../data/basno3/projected_dos.dat' +poscar = '../data/basno3/POSCAR' + +direction = 'avg' +temperature = 300 +waterfall = 'mean_free_path' +quantities = ['waterfall', waterfall] + +colour = 'winter_r' +colours = {'Ba': '#ffcf06', + 'Sn': '#59c605', + 'O': '#00b1f7'} +cmap = 'viridis' + +# You can ignore down to line 23! +from os import path +if not path.isfile(kfile) or (path.getsize(kfile) < 1024*1024*100): + raise Exception('File not found, please use get-data.sh') +# Stop ignoring! + +# Axes +fig, ax, add_legend = tp.axes.small.two_h() + +# Load +dispersions = [tp.data.load.phonopy_dispersion(f) for f in pfiles] +kappa = tp.data.load.phono3py(kfile, quantities=quantities) +dos = tp.data.load.phonopy_dos(dfile, poscar=poscar) + +# Plot +tp.plot.phonons.add_multi(ax[0], dispersions, colour=colour, label=scs) +tp.plot.frequency.format_waterfall(ax[1], kappa, waterfall, direction=direction, + temperature=temperature, invert=True) +tp.plot.frequency.add_dos(ax[1], dos, colour=colours, scale=True, main=False, + alpha=0.6, line=False, invert=True) +tp.plot.frequency.add_waterfall(ax[1], kappa, waterfall, colour=cmap, + direction=direction, temperature=temperature, + invert=True) + +# Formatting + +tp.plot.utilities.set_locators(ax[1], x='log', y='linear') +axlabels = tp.settings.labels() +ax[1].set_xlabel(axlabels['mean_free_path']) +ax[1].set_ylabel(axlabels['frequency']) +add_legend() + +# Save +fig.savefig('tutorial-04.png') diff --git a/examples/05-helper-functions/README.rst b/examples/05-helper-functions/README.rst index f2b567e..b6be99d 100644 --- a/examples/05-helper-functions/README.rst +++ b/examples/05-helper-functions/README.rst @@ -1,73 +1,99 @@ -.. image:: transport.png - :alt: Electrical conductivity, Seebeck coefficient and lattice thermal conductivity of BaSnO3. - -ThermoPlotter contains a number of helper functions that may be useful -even when not using the core functionality. We will cover several of -these here, however this particular example is also plottable via the -CLI: - -.. code-block:: - - tp plot transport ../data/basno3/transport_75x75x75.json -k ../data/basno3/kappa-m363636.hdf5 -q conductivity -q seebeck -q lattice_thermal_conductivity -n 1e18 -n 1e19 -n 1e20 -n 1e21 --tmin 0 --location 3 - ----- -Axes ----- - -ThermoPlotter comes with two ``matplotlib`` styles, ``tp`` and -``tp-large``, for small and large axes respectively, which are -accessible any time using ``plt.style.use``. - -------- -Resolve -------- - -``tp.data.resolve.resolve`` resolves a data array by dependent -properties. As arguments, it takes a data dictionary, an array of the -names of the quantities to be resolved, and the dependent variable -values. This can be used easily with data loaded through ThermoPlotter, -but with some minor alterations, almost any data can be resolved. - -Most ThermoPlotter data dictionaries come with a ``meta`` -subdictionary, which contains metadata including units, array shapes -and data source. For ``resolve`` to work, it needs a ``dimensions`` -subdictionary in ``meta``, which should contain an array with the same -name as the variable to be resolved. This should contain the names of -the dependent variables in the order of the data dimensions, except -directions, which can be either 3 or 6. For example, -``adata['meta']['dimensions']['seebeck'] == ['temperature', 'doping', 3, 3]``. -The direction is represented by a 3x3 array. The other thing that is -needed is for the dependent variables to also be in the dictionary. -ThermoPlotter automatically loads dependent variables. - -``resolve`` does not interpolate, but rather rounds to the nearest data -point, which it saves to ``['meta']['variable_name']``, so you can be -sure what the data is. This is also useful in setting legend labels, as -on line 38. - --------------------------- -Locators, Ticks and Labels --------------------------- - -There are several functions to aid in formatting axes. -``tp.settings.labels``, and its variations ``large_``, ``long_``, -``medium_`` and ``short_labels`` return a dictionary of axes labels -(more on these in example 06). ``tp.plot.utilities.set_locators`` sets -the locators, if you provide a set of axes and set ``x`` and ``y`` to -either ``'linear'`` or ``'log'`` as appropriate. - -------- -Legends -------- - -``tp.axes.legend.consolidate`` consolidates the legends of a list of -axes into one, ensuring no duplicates, and returns the handles and -labels, which can then be passed to ``ax.legend``. - -Not exactly a legend, but ``tp.axes.legend.alphabetise`` adds labels -to the axes. ``preset``s are available for ``latin`` and ``greek`` -alphabetisation, and ``arabic`` and ``roman`` enumeration. -Capitalising the first letter (e.g. ``Greek``) will capitalise the -labels where applicable. Fully custom labels can also be specified -using the ``labels`` argument, along with ``prefix``es and -``suffix``es, and the position can be modified with ``x`` and ``y``. +----------------------------- +Tutorial-05: Helper Functions +----------------------------- + +.. image:: tutorial-05.png + :alt: Electrical conductivity, Seebeck coefficient and lattice thermal conductivity of BaSnO\ :sub:`3` + +ThermoPlotter contains a number of helper functions that may be useful +even when not using the core functionality. We will cover several of +these here, however this particular example is also plottable via the +CLI: + +.. code-block:: + + tp plot transport ../data/basno3/transport_75x75x75.json -k ../data/basno3/kappa-m363636.hdf5 -q conductivity -q seebeck -q lattice_thermal_conductivity -n 1e18 -n 1e19 -n 1e20 -n 1e21 --tmin 0 --location 3 + +The full script is long and mostly irrelevant, but can be found `here `_. + +Axes (line 20) +-------------- + +.. code-block:: python + + plt.style.use('tp') + +ThermoPlotter comes with two ``matplotlib`` styles, ``tp`` and +``tp-large``, for small and large axes respectively, which are +accessible any time using ``plt.style.use``. + +Resolve (lines 36 and 41) +------------------------- + +.. code-block:: python + + tp.data.utilities.resolve(adata, q, direction=direction, doping=d) + +``tp.data.utilities.resolve`` resolves a data array by dependent +properties. As arguments, it takes a data dictionary, an array of the +names of the quantities to be resolved, and the dependent variable +values. This can be used easily with data loaded through ThermoPlotter, +but with some minor alterations, almost any data can be resolved. + +Most ThermoPlotter data dictionaries come with a ``meta`` +subdictionary, which contains metadata including units, array shapes +and data source. For ``resolve`` to work, it needs a ``dimensions`` +subdictionary in ``meta``, which should contain an array with the same +name as the variable to be resolved. This should contain the names of +the dependent variables in the order of the data dimensions, except +directions, which can be either 3 or 6. For example, +``adata['meta']['dimensions']['seebeck'] == ['temperature', 'doping', 3, 3]``. +The direction is represented by a 3x3 array. The other thing that is +needed is for the dependent variables to also be in the dictionary. +ThermoPlotter automatically loads dependent variables. + +``resolve`` does not interpolate, but rather rounds to the nearest data +point, which it saves to ``['meta']['variable_name']``, so you can be +sure what the data is. This is also useful in setting legend labels, as +on line 38. + +Locators, Ticks and Labels (lines 45-49) +---------------------------------------- + +.. code-block:: python + + axlabels = tp.settings.labels() + for i, q in enumerate([*quantities, q]): + ax[i].set_xlabel(axlabels['temperature']) + ax[i].set_ylabel(axlabels[q]) + tp.plot.utilities.set_locators(ax[i], x='linear', y=scale[i]) + +There are several functions to aid in formatting axes. +``tp.settings.labels``, and its variations ``large_``, ``long_``, +``medium_`` and ``short_labels`` return a dictionary of axes labels +(more on these in ``06-package-customisation``). +``tp.plot.utilities.set_locators`` sets the locators, if you provide a +set of axes and set ``x`` and ``y`` to either ``'linear'`` or ``'log'`` +as appropriate. + +Legends (lines 51-54) +--------------------- + +.. code-block:: python + + handles, labels = tp.axes.legend.consolidate(ax) + ax[2].legend(loc='best', title=axlabels['doping'], handles=handles, + labels=labels) + tp.axes.legend.alphabetise(ax, preset='roman', suffix=')', x=-0.12) + +``tp.axes.legend.consolidate`` consolidates the legends of a list of +axes into one, ensuring no duplicates, and returns the handles and +labels, which can then be passed to ``ax.legend``. + +Not exactly a legend, but ``tp.axes.legend.alphabetise`` adds labels +to the axes. ``preset``s are available for ``latin`` and ``greek`` +alphabetisation, and ``arabic`` and ``roman`` enumeration. +Capitalising the first letter (e.g. ``Greek``) will capitalise the +labels where applicable. Fully custom labels can also be specified +using the ``labels`` argument, along with ``prefix``\ es and +``suffix``\ es, and the position can be modified with ``x`` and ``y``. diff --git a/examples/05-helper-functions/transport.pdf b/examples/05-helper-functions/transport.pdf deleted file mode 100644 index 97e2c1c..0000000 Binary files a/examples/05-helper-functions/transport.pdf and /dev/null differ diff --git a/examples/05-helper-functions/tutorial-05.png b/examples/05-helper-functions/tutorial-05.png new file mode 100644 index 0000000..05a7e26 Binary files /dev/null and b/examples/05-helper-functions/tutorial-05.png differ diff --git a/examples/05-helper-functions/tutorial-05.py b/examples/05-helper-functions/tutorial-05.py new file mode 100644 index 0000000..cfd56be --- /dev/null +++ b/examples/05-helper-functions/tutorial-05.py @@ -0,0 +1,57 @@ +#!/usr/bin/env python3 + +import tp +from matplotlib.gridspec import GridSpec +import matplotlib.pyplot as plt + +afile = '../data/basno3/transport_75x75x75.json' +kfile = '../data/basno3/kappa-m363636.hdf5' + +doping = [-1e18, -1e19, -1e20, -1e21] +direction = 'avg' +quantities = ['conductivity', 'seebeck'] +scale = ['log', 'linear', 'linear'] + +from os import path +if not path.isfile(kfile) or (path.getsize(kfile) < 1024*1024*100): + raise Exception('File not found, please use get-data.sh') + +# Axes +plt.style.use('tp') +fig = plt.figure(figsize=(27/2.54, 8.3/2.54)) +grid = GridSpec(1, 14) +ax = [fig.add_subplot(grid[0, :4]), + fig.add_subplot(grid[0, 5:9]), + fig.add_subplot(grid[0, 10:])] +plt.subplots_adjust(left=0.06, right=0.98, + bottom=0.12, top=0.95) + +# Load +adata = tp.data.load.amset(afile) +kdata = tp.data.load.phono3py(kfile) + +# Plot +for i, q in enumerate(quantities): + for d in doping: + data = tp.data.utilities.resolve(adata, q, direction=direction, doping=d) + ax[i].plot(data['temperature'], data[q], + label="{:.2e}".format(data['meta']['doping'])) + +q = 'lattice_thermal_conductivity' +data = tp.data.utilities.resolve(kdata, q, direction=direction) +ax[2].plot(data['temperature'], data[q]) + +# Formatting +axlabels = tp.settings.labels() +for i, q in enumerate([*quantities, q]): + ax[i].set_xlabel(axlabels['temperature']) + ax[i].set_ylabel(axlabels[q]) + tp.plot.utilities.set_locators(ax[i], x='linear', y=scale[i]) + +handles, labels = tp.axes.legend.consolidate(ax) +ax[2].legend(loc='best', title=axlabels['doping'], handles=handles, + labels=labels) +tp.axes.legend.alphabetise(ax, preset='roman', suffix=')', x=-0.12) + +# Save +fig.savefig('tutorial-05.png') diff --git a/examples/06-package-customisation/README.rst b/examples/06-package-customisation/README.rst index 6131c66..d542409 100644 --- a/examples/06-package-customisation/README.rst +++ b/examples/06-package-customisation/README.rst @@ -1,53 +1,58 @@ -First we'll look at the ``tprc.yaml``, which can customise how -ThermoPlotter behaves, and then how you might expand it. - ---------- -tprc.yaml ---------- - -``tprc.yaml`` is a configuration file which allows you to customise -many aspects of ThermoPlotter. A template is provided in the top -directory, but to use it it must be saved as ``~/.config/tprc.yaml``. -The file is basically a dictionary. If you prefer your own style sheet, -you can set it as default by setting ``style: yourstyle``, and the same -for ``large_style``, which will need a larger font size. To change the -number of ticks on an axis, you can change the ``locator``, e.g. to get -a maximum of five major ticks, with 10 minor ticks each you would do: - -.. code-block:: yaml - - locator: - major: 5 - minor: 10 - -The quantity aliases, conversions, units and kwargs are all nested -dictionaries like the locators. The aliases are listed as: - -.. code-block:: yaml - - to_xxx: - alias: xxx_name - -If you add unit conversions, remember to update the units and labels -too! There are six labels dictionaries. ``long_``, ``medium_`` and -``short_labels`` contain the actual labels of those lengths, while -``labels``, ``inverted_labels`` and ``large_labels`` point to which -of those you' would liek to default to for small, inverted and large -axes, respectively. For example, if you prefer to put a inverted DoSs -in a separate axes rather than a DoS axes, you may want to set -``inverted_labels: long``. Finally, there are the default ``kwargs`` -for each function, which are passed to the matplotlib plotting -function, such as ``plt.plot``. These override defaults set in the -ThermoPlotter plotting function, but are overridden by arguments -specified by the user. - ------------------------ -Extending ThermoPlotter ------------------------ - -Due to its modular nature, extending ThermoPlotter should be relatively -easy. So long as it reads or writes data in the standard ThermoPlotter -format, a function can be added to a module without having to worry -about conflicts with the rest of the code. The exception are the -``settings.py`` and ``tprc.yaml``, which may need extra labels, kwargs, -etc. if a new function is added elsewhere. We welcome contributions! +---------------------------------- +Tutorial-06: Package Customisation +---------------------------------- + +First we'll look at the ``tprc.yaml``, which can customise how +ThermoPlotter behaves, and then how you might expand it. + +tprc.yaml +--------- + +``tprc.yaml`` is a configuration file which allows you to customise +many aspects of ThermoPlotter. A template is provided in the top +directory, but to use it it must be saved as ``~/.config/tprc.yaml``. +The file is basically a dictionary. If you prefer your own style sheet, +you can set it as default by setting ``style: yourstyle``, and the same +for ``large_style``, which will need a larger font size. To change the +number of ticks on an axis, you can change the ``locator``, e.g. to get +a maximum of five major ticks, with 10 minor ticks each you would do: + +.. code-block:: yaml + + locator: + major: 5 + minor: 10 + +The quantity aliases, conversions, units and kwargs are all nested +dictionaries like the locators. The aliases are listed as: + +.. code-block:: yaml + + to_xxx: + alias: xxx_name + +If you add unit conversions, remember to update the units and labels +too! An example has been provided for converting from +S m\ :sup:`-1` to S cm\ :sup:`-1` `here `_. +There are six labels dictionaries. ``long_``, ``medium_`` and +``short_labels`` contain the actual labels of those lengths, while +``labels``, ``inverted_labels`` and ``large_labels`` point to which of +those you would like to default to for small, inverted and large axes, +respectively. For example, if you prefer to put a inverted DoSs in a +separate axes rather than a DoS axes, you may want to set +``inverted_labels: long``. Finally, there are the default ``kwargs`` +for each function, which are passed to the matplotlib plotting +function, such as ``plt.plot``. These override defaults set in the +ThermoPlotter plotting function, but are overridden by arguments +specified by the user (in the Python inteface, extra arguments will be +passed on to the underlying matplotlib plotting function). + +Extending ThermoPlotter +----------------------- + +Due to its modular nature, extending ThermoPlotter should be relatively +easy. So long as it reads or writes data in the standard ThermoPlotter +format, a function can be added to a module without having to worry +about conflicts with the rest of the code. The exception are the +``settings.py`` and ``tprc.yaml``, which may need extra labels, kwargs, +etc. if a new function is added elsewhere. We welcome contributions! diff --git a/examples/06-package-customisation/tprc.yaml b/examples/06-package-customisation/tprc.yaml new file mode 100644 index 0000000..960d45b --- /dev/null +++ b/examples/06-package-customisation/tprc.yaml @@ -0,0 +1,77 @@ +# This is a counterpart to the ThermoPlotter/tp/settings.py module for +# saving cutom values. If you want to edit ThermoPlotter, save a copy of +# this file as ``~/.config/tprc.yaml``, and edit it there. Only that +# file will be checked and any changes made in the ThermoPlotter +# directory will be overwritten on upgrading. + +# style sheet names or lists of names +style: null # default style sheet +large_style: null # large style sheet + +# Locator settings +locator: + # Unlike other parts of this file, rather than whole arguments, this + # should give integers to pass to MaxNLocator and AutoMinorLocator, + # respectively. + major: null + minor: null + +# The to_xxx, conversions, units and long_, medium_ and short_labels +# functions should contain dictionaries, e.g. +# to_xxx: +# energies: 'energy' +# and if you change a conversion, remember to change the units and +# labels as well and vice versa! + +# aliases for quantities +to_tp: null +to_amset: null +to_boltztrap: null +to_phono3py: null + +# unit conversions from the tp standards (see settings.py for reference) +conversions: + conductivity: 1.e-2 + +# updated units +units: + conductivity: 'S cm-1' + +# updated axis labels` +long_labels: + conductivity: 'Conductivity (S cm$\mathregular{^{-1}}$)' +medium_labels: + conductivity: 'Conductivity (S cm$\mathregular{^{-1}}$)' +short_labels: + conductivity: '$\mathregular{\sigma\ (S\ cm^{-1}}$)' + +# The following should contain either long, medium or short, to point to +# the dictionaries of long_, medium_ or short_labels. +labels: null # for paper-style (small) axes +inverted_labels: null # for dos-style axes +large_labels: null # for presentation-style (large) axes + +# The following are default kwargs for each plot type. These will +# override those specified in the module, but will be overridden by +# those specified when the function is called. +# Frequency: +dos_kwargs: null +frequency_cum_kappa_kwargs: null +waterfall_kwargs: null +projected_waterfall_kwargs: null +density_kwargs: null +# Heatmap: +heatmap_kwargs: null +ztmap_kwargs: null +kappa_target_kwargs: null +# MFP: +mfp_cum_kappa_kwargs: null +marker_kwargs: null +# Phonons: +dispersion_kwargs: null +multi_kwargs: null +alt_dispersion_kwargs: null +projected_dispersion_kwargs: null +alt_projected_dispersion_kwargs: null +wideband_kwargs: null +xmarkkwargs: null diff --git a/examples/0X-vasp-assists/README.rst b/examples/0X-vasp-assists/README.rst new file mode 100644 index 0000000..14c4b9c --- /dev/null +++ b/examples/0X-vasp-assists/README.rst @@ -0,0 +1,54 @@ +------------------------- +Tutorial-0X: VASP Assists +------------------------- + +Some of the calculations required to obtain the data to run e.g. AMSET +and Phono3py can be very expensive. To reduce that burden, there are a +few basic functions to make calculations more efficient, at least in +VASP. + +Zero-Weighted k-points +---------------------- + +AMSET and BoltzTraP require dense k-point grids to get accurate results. +Not all k-points are created equal, however, so we have provided a tool +to combine two KPOINTS files, the converged KPOINTS file which must be +weighted, and a second file of less equal k-points which can be zero- +weighted, to increase the population without costing so much as their +bretheren. + +.. code-block:: python + + tp.setup.get_kpoint('weighted_KPOINTS', 'unweighted_KPOINTS') + +.. code-block:: + + tp gen kpoints -k weighted_KPOINTS -z unweighted_KPOINTS + +When setting KPAR, unweighted k-points should not be considered. Our +KPAR generator suggests suitable KPAR values, ignoring the zero- +weighted k-points. + +.. code-block:: python + + tp.setup.get_kpar('KPOINTS') + +.. code-block:: + + tp gen kpar-k KPOINTS + +Target Lattice Thermal Conducitivity +------------------------------------ + +While not related to VASP, here seems a good point to mention the +kappa-target plot, which shows what lattice thermal conductivity would +be required to achieve a specified ZT. If its too low, you may not want +to bother with the expensive third-order+ phonon caculations! + +Merge +----- + +Bonus 2: ``tp.data.utilities.merge`` uses the tp metadata to combine +multiple data dictionaries, so one can obtain denser data for memory- +intensive calculations (such as AMSET) by running multiple times and +merging the data dictionaries before plotting. diff --git a/examples/cumkappa/README.rst b/examples/cumkappa/README.rst index 62b14e1..7bb0400 100644 --- a/examples/cumkappa/README.rst +++ b/examples/cumkappa/README.rst @@ -1,18 +1,50 @@ +--------------------------------------- +Cumulative Lattice Thermal Conductivity +--------------------------------------- + .. image:: cumkappa.png :alt: Cumulative lattice thermal conductivity against frequency and mean free path. This shows two plots of cumulative lattice thermal conductivity. The first one is against frequency, and particularly in conjunction with a -density of states (DoS) or a phonon band structure, this can show the +`density of states`_ (DoS) or a phonon band structure, this can show the relative contributions of the constituent atoms to the lattice thermal conductivity. The second is against mean free path, and can be used to approximate the effect of nanostructuring, for which reason the ability to add markers has been included, e.g. here you can see nanostructuring -to 10 nanometers may reduce the lattice thermal conductivity by nearly -50 %. +to 100 nanometers may reduce the lattice thermal conductivity by around +40 %. + +.. _density of states: https://github.com/SMTG-UCL/ThermoPlotter/blob/master/examples/dos/ + +The right plot can be plotted at the command line with: + +.. codeblock:: + tp plot cumkappa ../data/zno/kappa-m404021.hdf5 --mfp --percent -d x -d y -c '#59c605' -c '#ffcf06' --nofill --xmarkers 1e-7 -l x -l y --location in + +And while the layering of the DoS plot is not yet supported at the +command line, the cumkappa part of the left graph can be plotted by +removing ``--mfp --percent --xmarkers 1e-7`` from the above. + +The python version is as follows: + +.. literalinclude:: plot-cumkappa.py + :language: python + :linenos: + :emphasize-lines: 33-35,37 + +In order to combine frequency plots, there are two important tags, ``main``, +which controls the setting of axis limits and labels, and shouls be ``False`` +for all but the main plot; and ``scale``, which scales the data to the axes, +allowing diverse plots to share :rainbow: (line 35). An alternative usage of +these is if both are ``True``, it scales to percent (line 33). This is done +with the ``--percent`` tag at the command line. + +The markers are added with the ``xmarkers`` tag (line 34), and have a +counterpart, ``ymarkers``. -This also demonstrates use of the add_legend function supplied with -``tp.axes`` functions, which combines the legends of all plots and +This also demonstrates use of the ``add_legend`` function supplied with +``tp.axes`` functions (line 37), which combines the legends of all plots and places itself in one of several pre-programmed position, which you can select with the ``location`` argument. Numbers will place the legend in one of the axes with ``loc='best'``, and there are also several diff --git a/examples/cumkappa/cumkappa.pdf b/examples/cumkappa/cumkappa.pdf index 5b2e0a1..040ecdb 100644 Binary files a/examples/cumkappa/cumkappa.pdf and b/examples/cumkappa/cumkappa.pdf differ diff --git a/examples/cumkappa/cumkappa.png b/examples/cumkappa/cumkappa.png index 474d787..314af94 100644 Binary files a/examples/cumkappa/cumkappa.png and b/examples/cumkappa/cumkappa.png differ diff --git a/examples/cumkappa/get-data.sh b/examples/cumkappa/get-data.sh index ba781e2..0cc7839 100755 --- a/examples/cumkappa/get-data.sh +++ b/examples/cumkappa/get-data.sh @@ -1,10 +1,10 @@ -#!/bin/bash - -f='../data/zno/kappa-m404021.hdf5' -repo='https://zenodo.org/record/4428179/files/kappa-m404021.hdf5?download=1' - -if [[ ! -f $f ]]; then - wget $repo -O $f -else - echo Already downloaded! -fi +#!/bin/bash + +f='../data/zno/kappa-m404021.hdf5' +repo='https://zenodo.org/record/4428179/files/kappa-m404021.hdf5?download=1' + +if [[ ! -f $f ]]; then + wget $repo -O $f +else + echo Already downloaded! +fi diff --git a/examples/cumkappa/plot-cumkappa.py b/examples/cumkappa/plot-cumkappa.py index 52801fd..798e87c 100755 --- a/examples/cumkappa/plot-cumkappa.py +++ b/examples/cumkappa/plot-cumkappa.py @@ -1,39 +1,41 @@ -#!/usr/bin/env python3 - -from os import path -import tp - -kappafile = '../data/zno/kappa-m404021.hdf5' -temperature = 300 -direction = ['x', 'z'] -quantities = 'frequency mode_kappa mfp' -# Note for cumkappa and waterfall plots, mode_kappa and not kappa is required - -if not path.isfile(kappafile) or (path.getsize(kappafile) < 1024*1024*100): - raise Exception('File not found, please use get-data.sh') - -dosfile = '../data/zno/projected_dos.dat' -poscar = '../data/zno/POSCAR' - -colour = ['#59c605', '#ffcf06'] -colours = {'Zn': '#d46ef9', - 'O': '#7b8eff'} -# Axes -fig, ax, add_legend = tp.axes.small.two_h() - -# Load -data = tp.data.load.phono3py(kappafile, quantities=quantities) -dos = tp.data.load.phonopy_dos(dosfile, poscar=poscar) - -# Add -tp.plot.frequency.add_cum_kappa(ax[0], data, temperature=temperature, - direction=direction, colour=colour) -tp.plot.mfp.add_cum_kappa(ax[1], data, temperature=temperature, - direction=direction, colour=colour, xmarkers=1e-7) -tp.plot.frequency.add_dos(ax[0], dos, colour=colours, scale=True, main=False) - -add_legend(location=2, ncol=2) - -# Save -fig.savefig('cumkappa.pdf') -fig.savefig('cumkappa.png') +#!/usr/bin/env python3 + +import tp + +kappafile = '../data/zno/kappa-m404021.hdf5' +temperature = 300 +direction = ['x', 'z'] +quantities = 'frequency mode_kappa mfp' +# Note for cumkappa and waterfall plots, mode_kappa and not kappa is required + +# You can ignore this section +from os import path +if not path.isfile(kappafile) or (path.getsize(kappafile) < 1024*1024*100): + raise Exception('File not found, please use get-data.sh') +# End ignore + +dosfile = '../data/zno/projected_dos.dat' +poscar = '../data/zno/POSCAR' + +colour = ['#59c605', '#ffcf06'] +colours = {'Zn': '#d46ef9', + 'O': '#7b8eff'} +# Axes +fig, ax, add_legend = tp.axes.small.two_h() + +# Load +data = tp.data.load.phono3py(kappafile, quantities=quantities) +dos = tp.data.load.phonopy_dos(dosfile, poscar=poscar) + +# Add +tp.plot.frequency.add_cum_kappa(ax[0], data, temperature=temperature, + direction=direction, colour=colour) +tp.plot.mfp.add_cum_kappa(ax[1], data, temperature=temperature, scale=True, + direction=direction, colour=colour, xmarkers=1e-7) +tp.plot.frequency.add_dos(ax[0], dos, colour=colours, scale=True, main=False) + +add_legend(location=2, ncol=2) + +# Save +fig.savefig('cumkappa.pdf') +fig.savefig('cumkappa.png') diff --git a/examples/data/basno3/POSCAR b/examples/data/basno3/POSCAR index 3bbc3e3..f08bcc9 100644 --- a/examples/data/basno3/POSCAR +++ b/examples/data/basno3/POSCAR @@ -1,19 +1,19 @@ -Ba1 Sn1 O3 - 1.00000000000000 - 4.1337001313058357 -0.0000000048148793 -0.0000000037989017 - -0.0000000044121481 4.1337000958320562 0.0000000037505260 - -0.0000000041604079 0.0000000037357250 4.1337001539872915 - Ba Sn O - 1 1 3 -Direct - 0.4999999777070997 0.4999999464436305 0.4999999786513231 - 0.0000000968695050 0.0000002365650285 0.0000000945421441 - 0.4999999590596608 -0.0000000414245216 -0.0000000172024893 - -0.0000000168187692 0.4999999001311221 -0.0000000164417518 - -0.0000000168174963 -0.0000000417152593 0.4999999604507739 - - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Ba1 Sn1 O3 + 1.00000000000000 + 4.1337001313058357 -0.0000000048148793 -0.0000000037989017 + -0.0000000044121481 4.1337000958320562 0.0000000037505260 + -0.0000000041604079 0.0000000037357250 4.1337001539872915 + Ba Sn O + 1 1 3 +Direct + 0.4999999777070997 0.4999999464436305 0.4999999786513231 + 0.0000000968695050 0.0000002365650285 0.0000000945421441 + 0.4999999590596608 -0.0000000414245216 -0.0000000172024893 + -0.0000000168187692 0.4999999001311221 -0.0000000164417518 + -0.0000000168174963 -0.0000000417152593 0.4999999604507739 + + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 + 0.00000000E+00 0.00000000E+00 0.00000000E+00 diff --git a/examples/data/basno3/band-222.yaml b/examples/data/basno3/band-222.yaml index 1ec06d9..ad2f871 100644 --- a/examples/data/basno3/band-222.yaml +++ b/examples/data/basno3/band-222.yaml @@ -1,17219 +1,17219 @@ -nqpoint: 505 -npath: 5 -segment_nqpoint: -- 101 -- 101 -- 101 -- 101 -- 101 -reciprocal_lattice: -- [ 0.24191402, 0.00000000, 0.00000000 ] # a* -- [ 0.00000000, 0.24191402, -0.00000000 ] # b* -- [ 0.00000000, -0.00000000, 0.24191401 ] # c* 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+++ b/examples/data/zno/POSCAR @@ -1,17 +1,17 @@ -Zn2 O2 - 1.00000000000000 - 3.2366432970294197 -0.0000040526096734 -0.0000000082474572 - -1.6183251632896736 2.8030131691847124 -0.0000000084746375 - -0.0000000135244893 -0.0000000214842060 5.2218274803571081 - Zn O - 2 2 -Direct - 0.3333337140814221 0.6666662833922044 0.0017107926342102 - 0.6666662868643787 0.3333337175024061 0.5017107926351565 - 0.3333336024136221 0.6666663848494294 0.3807892073660572 - 0.6666663966405852 0.3333336142559598 0.8807892073645766 - - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 - 0.00000000E+00 0.00000000E+00 0.00000000E+00 +Zn2 O2 + 1.00000000000000 + 3.2366432970294197 -0.0000040526096734 -0.0000000082474572 + -1.6183251632896736 2.8030131691847124 -0.0000000084746375 + -0.0000000135244893 -0.0000000214842060 5.2218274803571081 + Zn O + 2 2 +Direct + 0.3333337140814221 0.6666662833922044 0.0017107926342102 + 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0.0000000000 + 18.5044657517 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 18.6329293123 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 18.7613928730 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 18.8898564337 0.0000000000 0.0000000000 0.0000000000 0.0000000000 diff --git a/examples/dos/README.rst b/examples/dos/README.rst new file mode 100644 index 0000000..81a6cea --- /dev/null +++ b/examples/dos/README.rst @@ -0,0 +1,46 @@ +----------------------- +Density of States (DoS) +----------------------- + +.. image:: dos.png + :alt: Two densities of states demonstrating customisablility options. + +This shows a two densities of states (DoSs), which show the density of phonon +modes at particular frequencies. + +The left plot can be generated by: + +.. codeblock:: + + tp plot dos ../data/basno3/projected_dos.dat --total --nolegend -c pink -c cyan -c red -p ../data/basno3/POSCAR + +And the right plot by: + +.. codeblock:: + + tp plot dos ../data/basno3/projected_dos.dat --atoms "Ba Sn O O_2 2" --sigma 0.2 --location 1 -c magenta -c cyan -c red -c orange + +Or the whole thing in python with: + +.. literalinclude:: plot-dos.py + :language: python + :linenos: + :emphasize-lines: 8-11,17,20,21 + +The most foolproof way of specifying colours is through a dictionary +(lines 8-11), but colours, linestyles etc. as well as atoms can also be +specified in POSCAR order. + +Manually specifying ``atoms`` (line 20) rather than reading from +the POSCAR enables the separation of different environments of the same atom, +and in this instance no POSCAR is required. The default for the ``poscar`` +argument is POSCAR, so often this will not need to be specified anyway. + +If desired, the atom-projected dos can be disabled entirely by setting +``projected`` to ``False``, and in the same way the ``total`` can be enabled +or disabled (line 17). + +To recreated experimental data more closely, Gaussian smearing can be applied +with ``sigma`` (line 21). This option may be quicker and easier than rerunning +phonopy to compare, but beware it does not detect if smearing is already +applied. A good starting value is 0.2, as used here. diff --git a/examples/dos/dos.png b/examples/dos/dos.png new file mode 100644 index 0000000..ff71016 Binary files /dev/null and b/examples/dos/dos.png differ diff --git a/examples/dos/plot-dos.py b/examples/dos/plot-dos.py new file mode 100644 index 0000000..7e69d35 --- /dev/null +++ b/examples/dos/plot-dos.py @@ -0,0 +1,25 @@ +#!/usr/bin/env python3 + +import tp + +dosfile = '../data/basno3/projected_dos.dat' +poscar = '../data/basno3/POSCAR' + +colours = {'Ba': '#ff00ff', + 'Sn': '#00ffff', + 'O': '#ff0000', + 'O_2': '#ff8000'} + +fig, ax, add_legend = tp.axes.small.two_h() + +# Unsmeared, read from POSCAR with total +dos1 = tp.data.load.phonopy_dos(dosfile, poscar=poscar) +tp.plot.frequency.add_dos(ax[0], dos1, total=True, colour=colours) + +# Smeared (sigma=0.2), custom atoms with no total +dos2 = tp.data.load.phonopy_dos(dosfile, atoms='Ba Sn O O_2 2') +tp.plot.frequency.add_dos(ax[1], dos2, sigma=0.2, colour=colours) + +add_legend(title='$BaSnO_3$', location=2, ncol=1) + +fig.savefig('dos.png') \ No newline at end of file diff --git a/examples/heatmaps/README.rst b/examples/heatmaps/README.rst new file mode 100644 index 0000000..588736e --- /dev/null +++ b/examples/heatmaps/README.rst @@ -0,0 +1,84 @@ +-------- +Heatmaps +-------- + +.. image:: ztmap.png + :alt: ZT against carrier concentration and temperature. + +This shows the classic ZT against carrier concentration and temperature +heatmap. This can be plotted at the command line with: + +.. codeblock:: + tp plot ztmap ../data/zno/boltztrap.hdf5 -k ../data/zno/kappa-m404021.hdf5 -c '#800080' -d x + +and in python with: + +.. literalinclude:: plot-ztmap.py + :language: python + :linenos: + :emphasize-lines: 22 + +This uses the ``tp.plot.heatmap.add_ztmap`` function (line 22), which +calculates the ZT and sets the axes labels. All the other functionality +is wrapped within the ``tp.plot.heatmap.add_heatmap`` function, which +enhances ``pcolourmesh`` in ways such as automatic rescaling of axes to +represent all data, automatic extension of colourbars if applicable and +custom colourmaps, which are generated dynamically with the input of a +single colour, in hex, rgb (array) or named colour format. In this +case, the ``tp.plot.colour.uniform`` colourmap generator has been used, +which calculates a uniform colourmap between white, a supplied +highlight colour and black, or three colours of your choosing. There +are several other heatmap functions in Thermoplotter, including the +equivalent for power factor, ``add_pfmap``, and those below... + +.. image:: kappa-target.png + :alt: Lattice thermal conductivity required to reach a given ZT against carrier concentration and temperature. + +It is possible to plot a ztmap without lattice thermal conductivity +data, in which case it will be set to 1 W m-1 K-1, +which will be recorded in ``data['meta']['kappa_source']`` (other +numbers can be specified). The above is an alternative, which plots the +lattice thermal conductivity required to reach a specified ZT. We hope +this is a valuable tool to help decide wether to run expensive lattice +thermal conductivity calculations on a material. The CLI is: + +.. codeblock:: + tp plot kappa-target ../data/zno/boltztrap.hdf5 -c '#008080' -d x + +and python: + +.. literalinclude:: plot-kappa-target.py + :language: python + :linenos: + :emphasize-lines: 18,19 + +.. image:: ztdiff.png + :alt: Difference between two ZTs against carrier concentration and temperature. + +The final heatmap is the ztdiff, which compares the ZTs of two +materials at a range of carrier concentrations and temperatures. This +can be done with any two materials, from completely different (e.g. +BaSnO3 and ZnO here) to the same material under different +conditions (e.g. different degrees of nanostructuring), although this +method is most appropriate for closely related materials with similar +dopabilities. At the command line: + +.. codeblock:: + tp plot ztdiff ../data/zno/boltztrap.hdf5 ../data/basno3/boltztrap.hdf5 -k ../data/zno/kappa-m404021.hdf5 ../data/basno3/kappa-m363636.hdf5 -l ZnO -l 'BaSnO$_3$' + +and in python: + +.. literalinclude:: plot-ztdiff.py + :language: python + :linenos: + :emphasize-lines: 19,20,23 + +Note how list comprehensions and expansions (lines 19-20 and 23 +respectively) can make the script tidier. On top of the colourbar (here +thrown away with ``_``), this function returns the handles and labels +which must be put into the legend manually if you want it. If you are +using an axes template with multiple sets of axes, the ``custom`` +argument must be used in ``add_legend`` to enable manual manipulation +of the handles and labels. ``add_ztdiff`` and its power factor +equivalent, ``add_pfdiff``, also make sure the colour scale is centred +on zero (i.e. where both are equal). \ No newline at end of file diff --git a/examples/heatmaps/get-data.sh b/examples/heatmaps/get-data.sh new file mode 100644 index 0000000..fc30d74 --- /dev/null +++ b/examples/heatmaps/get-data.sh @@ -0,0 +1,18 @@ +#!/bin/bash + +f1='../data/basno3/kappa-m363636.hdf5' +f2='../data/zno/kappa-m404021.hdf5' +repo1='https://zenodo.org/record/4428179/files/kappa-m363636.hdf5?download=1' +repo2='https://zenodo.org/record/4428179/files/kappa-m404021.hdf5?download=1' + +if [[ ! -f $f1 ]]; then + wget $repo1 -O $f1 +else + echo Already downloaded! +fi + +if [[ ! -f $f2 ]]; then + wget $repo2 -O $f2 +else + echo Already downloaded! +fi diff --git a/examples/kappa-target/kappa-target.pdf b/examples/heatmaps/kappa-target.pdf similarity index 100% rename from examples/kappa-target/kappa-target.pdf rename to examples/heatmaps/kappa-target.pdf diff --git a/examples/heatmaps/kappa-target.png b/examples/heatmaps/kappa-target.png new file mode 100644 index 0000000..7fbfb62 Binary files /dev/null and b/examples/heatmaps/kappa-target.png differ diff --git a/examples/kappa-target/plot-kappa-target.py b/examples/heatmaps/plot-kappa-target.py old mode 100755 new mode 100644 similarity index 94% rename from examples/kappa-target/plot-kappa-target.py rename to examples/heatmaps/plot-kappa-target.py index d08f21a..b8bf178 --- a/examples/kappa-target/plot-kappa-target.py +++ b/examples/heatmaps/plot-kappa-target.py @@ -1,23 +1,23 @@ -#!/usr/bin/env python3 - -import tp - -f = '../data/zno/boltztrap.hdf5' -target = 2 -direction = 'x' - -colour = tp.plot.colour.uniform('#008080') - -# Axes -fig, ax, _ = tp.axes.small.one_colourbar() - -# Load -data = tp.data.load.boltztrap(f) - -# Add -tp.plot.heatmap.add_kappa_target(ax, data, zt=target, colour=colour, - direction=direction) - -# Save -fig.savefig('kappa-target.pdf') -fig.savefig('kappa-target.png') +#!/usr/bin/env python3 + +import tp + +f = '../data/zno/boltztrap.hdf5' +target = 2 +direction = 'x' + +colour = tp.plot.colour.uniform('#008080') + +# Axes +fig, ax, _ = tp.axes.small.one_colourbar() + +# Load +data = tp.data.load.boltztrap(f) + +# Add +tp.plot.heatmap.add_kappa_target(ax, data, zt=target, colour=colour, + direction=direction) + +# Save +fig.savefig('kappa-target.pdf') +fig.savefig('kappa-target.png') diff --git a/examples/ztmap/plot-zt.py b/examples/heatmaps/plot-zt.py old mode 100755 new mode 100644 similarity index 95% rename from examples/ztmap/plot-zt.py rename to examples/heatmaps/plot-zt.py index 362f894..194da80 --- a/examples/ztmap/plot-zt.py +++ b/examples/heatmaps/plot-zt.py @@ -1,26 +1,26 @@ -#!/usr/bin/env python3 - -from os import path -import tp - -bfile = '../data/zno/boltztrap.hdf5' -kfile = '../data/zno/kappa-m404021.hdf5' -if not path.isfile(kfile) or (path.getsize(kfile) < 1024*1024*100): - raise Exception('File not found, please use get-data.sh') - -direction = 'x' -colour = '#800080' - -# Axes -fig, ax, add_legend = tp.axes.small.one_colourbar() - -# Load -adata = tp.data.load.boltztrap(bfile) -kdata = tp.data.load.phono3py(kfile) - -# Add -tp.plot.heatmap.add_ztmap(ax, adata, kdata, direction=direction, colour=colour) - -# Save -fig.savefig('ztmap.pdf') -fig.savefig('ztmap.png') +#!/usr/bin/env python3 + +from os import path +import tp + +bfile = '../data/zno/boltztrap.hdf5' +kfile = '../data/zno/kappa-m404021.hdf5' +if not path.isfile(kfile) or (path.getsize(kfile) < 1024*1024*100): + raise Exception('File not found, please use get-data.sh') + +direction = 'x' +colour = '#800080' + +# Axes +fig, ax, add_legend = tp.axes.small.one_colourbar() + +# Load +adata = tp.data.load.boltztrap(bfile) +kdata = tp.data.load.phono3py(kfile) + +# Add +tp.plot.heatmap.add_ztmap(ax, adata, kdata, direction=direction, colour=colour) + +# Save +fig.savefig('ztmap.pdf') +fig.savefig('ztmap.png') diff --git a/examples/heatmaps/plot-ztdiff.py b/examples/heatmaps/plot-ztdiff.py new file mode 100644 index 0000000..da35a80 --- /dev/null +++ b/examples/heatmaps/plot-ztdiff.py @@ -0,0 +1,30 @@ +#!/usr/bin/env python3 + +from os import path +import tp + +bfiles = ['../data/zno/boltztrap.hdf5', + '../data/basno3/boltztrap.hdf5'] +kfiles = ['../data/zno/kappa-m404021.hdf5', + '../data/basno3/kappa-m363636.hdf5'] +label = ['ZnO', 'BaSnO$_3$'] +for f in kfiles: + if not path.isfile(f) or (path.getsize(f) < 1024*1024*100): + raise Exception('File not found, please use get-data.sh') + +# Axes +fig, ax, add_legend = tp.axes.small.one_colourbar() + +# Load +adata = [tp.data.load.boltztrap(b) for b in bfiles] +kdata = [tp.data.load.phono3py(k) for k in kfiles] + +# Add +_, h, l = tp.plot.heatmap.add_ztdiff(ax, *adata, *kdata, label1=label[0], + label2=label[1]) + +add_legend(handles=h, labels=l) + +# Save +fig.savefig('ztdiff.pdf') +fig.savefig('ztdiff.png') diff --git a/examples/heatmaps/ztdiff.pdf b/examples/heatmaps/ztdiff.pdf new file mode 100644 index 0000000..8201794 Binary files /dev/null and b/examples/heatmaps/ztdiff.pdf differ diff --git a/examples/heatmaps/ztdiff.png b/examples/heatmaps/ztdiff.png new file mode 100644 index 0000000..1abdcd5 Binary files /dev/null and b/examples/heatmaps/ztdiff.png differ diff --git a/examples/heatmaps/ztmap.pdf b/examples/heatmaps/ztmap.pdf new file mode 100644 index 0000000..9d53db6 Binary files /dev/null and b/examples/heatmaps/ztmap.pdf differ diff --git a/examples/heatmaps/ztmap.png b/examples/heatmaps/ztmap.png new file mode 100644 index 0000000..2964f69 Binary files /dev/null and b/examples/heatmaps/ztmap.png differ diff --git a/examples/kappa-target/README.rst b/examples/kappa-target/README.rst deleted file mode 100644 index 3f15a0d..0000000 --- a/examples/kappa-target/README.rst +++ /dev/null @@ -1,20 +0,0 @@ -.. image:: kappa-target.png - :alt: Lattice thermal conductivity required to reach a given ZT against carrier concentration and temperature. - -This shows the lattice thermal conductivity required to reach a given ZT -against carrier concentration and temperature. We hope this plot type -will be useful for deciding if a material is suitable to run expensive -calculations to find out what the lattice thermal conductivity is. - -This is also available as a command-line script, ``tp plot kappa-target``. - -This also demonstrates the ``tp.plot.heatmap.add_heatmap`` function -which ``add_ztmap`` wraps around, which enhances pcolourmesh in ways -such as automatic rescaling of axes to represent all data, automatic -extension of colourbars if applicable and custom colourmaps These -colourmaps are generated dynamically with the input of a single -``#RRGGBB`` colour code. In this case, the ``tp.plot.colour.uniform`` -colourmap generator has been used, which calculates a uniform colourmap -between white, a supplied highlight colour and grey, or three colours -of your choosing. In this case, this has the same effect as specifying -that colour directly to ``add_heatmap``. diff --git a/examples/kappa-target/target-kl.hdf5 b/examples/kappa-target/target-kl.hdf5 deleted file mode 100644 index 26d478c..0000000 Binary files a/examples/kappa-target/target-kl.hdf5 and /dev/null differ diff --git a/examples/phonons/README.rst b/examples/phonons/README.rst index e9a3f47..36773e6 100644 --- a/examples/phonons/README.rst +++ b/examples/phonons/README.rst @@ -1,28 +1,55 @@ +------- +Phonons +------- + .. image:: phonons.png :alt: Phonon dispersion and density of states. -This shows a phonon dispersion and density of states (DoS). All plot- -types in ``tp.plot.frequency`` have an invert argument to plot them -side-on by a phonon dispersion, which also shortens their x-axis labels -and removes their y-axis labels and tick labels. Currently the axes of -the two plots have to be aligned manually, but this is simple (see -script). +This shows a phonon dispersion and density of states (DoS). This is the +only combined plot currenty possible at the command line, with: + +.. codeblock:: + tp plot phonons ../data/zno/band.yaml --dos ../data/zno/projected_dos.dat --poscar ../data/zno/POSCAR -doscolour '#d46ef9' --doscolour '#7b8eff' -c '#f0901f' + +and in python: + +.. literalinclude:: plot-phonons.py + :language: python + :linenos: + :emphasize-lines: 22,24 + +All plot-types in ``tp.plot.frequency`` have an invert argument to plot +them side-on by a phonon dispersion, which also shortens their x-axis +labels and removes their y-axis labels and tick labels (line 22). +Currently the axes of the two plots have to be aligned manually, but +this is simple (line 24). .. image:: multiphon.png :alt: Phonon dispersions for different supercell sizes. This shows phonons dispersions for various supercell sizes for -convergence. While this could be done by looping over -``tp.plot.phonons.add_dispersion``, it is bundled into a one-liner for -convenience. As phonon dispersions do not always have the same x-scale -(at least in phonopy), this rescales the dispersions so they always -match, which is also useful to compare different materials (so long as -they are at least in the same space group and are preferably closely -related), or materials under expansion or compression. - -These are both also available as a command line script ``tp plot phonons``. - -They also demonstrates the large axes style, more appropriate for -presentations or posters than the default style, which is better for -papers; and the add_legend function, which adds a pre-positioned -legend, and accepts all the other usual arguments including ``title``. +convergence: + +.. codeblock:: + tp plot phonons ../data/basno3/band-*.yaml --legend_title "Supercell Size" -l "2 x 2 x 2" -l "3 x 3 x 3" -l "4 x 4 x 4" -l "5 x 5 x 5" + +and in python: + +.. literalinclude:: plot-multiphon.py + :language: python + :linenos: + :emphasize-lines: 17,18 + +At the command line, the same command is used for both, but in python +a separate command, ``tp.plot.phonons.add_multi`` is used. While this +could be done by looping over ``tp.plot.phonons.add_dispersion``, it +is bundled into a one-liner for convenience. As phonon dispersions do +not always have the same x-scale (at least in phonopy), this rescales +the dispersions so they always match, which is also useful to compare +different materials (so long as they are at least in the same space +group and are preferably closely related), or materials under expansion +or compression. This also demonstrates the large axes style, more +appropriate for presentations or posters than the default style, which +is better for papers; and the add_legend function, which adds a +pre-positioned legend, and accepts all the other usual arguments +including ``title`` (line 18). diff --git a/examples/phonons/multiphon.pdf b/examples/phonons/multiphon.pdf index 232943a..ca2044e 100644 Binary files a/examples/phonons/multiphon.pdf and b/examples/phonons/multiphon.pdf differ diff --git a/examples/phonons/multiphon.png b/examples/phonons/multiphon.png index e31cef4..7629eb4 100644 Binary files a/examples/phonons/multiphon.png and b/examples/phonons/multiphon.png differ diff --git a/examples/phonons/phonons.pdf b/examples/phonons/phonons.pdf index 759646f..87a113c 100644 Binary files a/examples/phonons/phonons.pdf and b/examples/phonons/phonons.pdf differ diff --git a/examples/phonons/phonons.png b/examples/phonons/phonons.png index 7b3f186..650faf6 100644 Binary files a/examples/phonons/phonons.png and b/examples/phonons/phonons.png differ diff --git a/examples/phonons/plot-multiphon.py b/examples/phonons/plot-multiphon.py index 6b6f188..34ffa3e 100644 --- a/examples/phonons/plot-multiphon.py +++ b/examples/phonons/plot-multiphon.py @@ -1,22 +1,22 @@ -#!/usr/bin/env python3 - -import tp - -scs = '222 333 444 555'.split() -files = ['../data/basno3/band-{}.yaml'.format(s) for s in scs] -label = [s.split('\ x\ ') for s in scs] -legend_title = 'Supercell Size' - -# Axes -fig, ax, add_legend = tp.axes.large.one() - -# Load -data = [tp.data.load.phonopy_dispersion(f) for f in files] - -# Add -tp.plot.phonons.add_multi(ax, data, label=label) -add_legend(title=legend_title) - -# Save -fig.savefig('multiphon.pdf') -fig.savefig('multiphon.png') +#!/usr/bin/env python3 + +import tp + +scs = '222 333 444 555'.split() +files = ['../data/basno3/band-{}.yaml'.format(s) for s in scs] +label = [' x '.join(list(s)) for s in scs] +legend_title = 'Supercell Size' + +# Axes +fig, ax, add_legend = tp.axes.large.one() + +# Load +data = [tp.data.load.phonopy_dispersion(f) for f in files] + +# Add +tp.plot.phonons.add_multi(ax, data, label=label) +add_legend(title=legend_title) + +# Save +fig.savefig('multiphon.pdf') +fig.savefig('multiphon.png') diff --git a/examples/phonons/plot-phonons.py b/examples/phonons/plot-phonons.py index 60d4799..2ea2ee3 100755 --- a/examples/phonons/plot-phonons.py +++ b/examples/phonons/plot-phonons.py @@ -1,29 +1,29 @@ -#!/usr/bin/env python3 - -import tp - -phile = '../data/zno/band.yaml' -dosfile = '../data/zno/projected_dos.dat' -poscar = '../data/zno/POSCAR' - -colour = '#f0901f' -colours = {'Zn': '#d46ef9', - 'O': '#7b8eff'} - -# Axes -fig, ax, add_legend = tp.axes.large.one_dos() - -# Load -dispersion = tp.data.load.phonopy_dispersion(phile) -dos = tp.data.load.phonopy_dos(dosfile, poscar=poscar) - -# Add -tp.plot.phonons.add_dispersion(ax[0], dispersion, colour=colour) -tp.plot.frequency.add_dos(ax[1], dos, colour=colours, invert=True, line=True) - -ax[1].set_ylim(ax[0].get_ylim()) -add_legend() - -# Save -fig.savefig('phonons.pdf') -fig.savefig('phonons.png') +#!/usr/bin/env python3 + +import tp + +phile = '../data/zno/band.yaml' +dosfile = '../data/zno/projected_dos.dat' +poscar = '../data/zno/POSCAR' + +colour = '#f0901f' +colours = {'Zn': '#d46ef9', + 'O': '#7b8eff'} + +# Axes +fig, ax, add_legend = tp.axes.large.one_dos() + +# Load +dispersion = tp.data.load.phonopy_dispersion(phile) +dos = tp.data.load.phonopy_dos(dosfile, poscar=poscar) + +# Add +tp.plot.phonons.add_dispersion(ax[0], dispersion, colour=colour) +tp.plot.frequency.add_dos(ax[1], dos, colour=colours, invert=True, line=True) + +ax[1].set_ylim(ax[0].get_ylim()) +add_legend() + +# Save +fig.savefig('phonons.pdf') +fig.savefig('phonons.png') diff --git a/examples/projected-phonons/README.rst b/examples/projected-phonons/README.rst index 59e2980..50755e0 100644 --- a/examples/projected-phonons/README.rst +++ b/examples/projected-phonons/README.rst @@ -1,22 +1,41 @@ +----------------- +Projected Phonons +----------------- + .. image:: wideband.png :alt: Phonon dispersion with broadened bands. This shows a phonon dispersion with bands broadened to indicate -scattering (the widest bands scatter the most). +scattering (the widest bands scatter the most). Via the command-line: + +.. codeblock:: + tp plot wideband ../data/zno/band.yaml ../data/zno/kappa-m404021.hdf5 -c black -c red -s dark_background -p POSCAR -This is also supplied via a command-line script, ``tp-wideband``. +and in python: + +.. literalinclude:: plot-wideband.py + :language: python + :linenos: + :emphasize-lines: 16,19,23,24 This also demonstrates the custom colourmaps which can be generated by -supplying a single ``#RRGGBB`` colour code as the colour input, or in -this case two (the default background is normally white, but to match -``dark_background`` style sheet, black has been used here). In this -case, ``tp.plot.colour.linear`` has been used. It also shows the large -style, more suitable to presentations or posters than the default one -which is more suited to papers. +supplying a single hex, rgb (array) or named colour as the colour +input, or in this case two (the default background is normally white, +but to match the ``dark_background`` style sheet, black has been used +here). In this case, ``tp.plot.colour.linear`` has been used. It also +shows the large style, more suitable to presentations or posters than +the default one which is more suited to papers. Instead of the actual +quantities you want to load, ``wideband`` can select all necessary for +this plot. .. image:: prophon.png :alt: Phonon dispersion with phonon lifetime projected. This shows a phonon dispersion with phonon lifetime projected on the colour axis. It is a more quantitative version of the above wideband -plot. +plot. It can be plotted in python with: + +.. literalinclude:: plot-projected-phonons.py + :language: python + :linenos: + :emphasize-lines: 25-27 diff --git a/examples/projected-phonons/get-data.sh b/examples/projected-phonons/get-data.sh index ba781e2..0cc7839 100755 --- a/examples/projected-phonons/get-data.sh +++ b/examples/projected-phonons/get-data.sh @@ -1,10 +1,10 @@ -#!/bin/bash - -f='../data/zno/kappa-m404021.hdf5' -repo='https://zenodo.org/record/4428179/files/kappa-m404021.hdf5?download=1' - -if [[ ! -f $f ]]; then - wget $repo -O $f -else - echo Already downloaded! -fi +#!/bin/bash + +f='../data/zno/kappa-m404021.hdf5' +repo='https://zenodo.org/record/4428179/files/kappa-m404021.hdf5?download=1' + +if [[ ! -f $f ]]; then + wget $repo -O $f +else + echo Already downloaded! +fi diff --git a/examples/projected-phonons/plot-projected-phonons.py b/examples/projected-phonons/plot-projected-phonons.py index 0f55acc..0479371 100755 --- a/examples/projected-phonons/plot-projected-phonons.py +++ b/examples/projected-phonons/plot-projected-phonons.py @@ -1,32 +1,32 @@ -#!/usr/bin/env python3 - -from os import path -import tp - -pfile = '../data/zno/band.yaml' -kfile = '../data/zno/kappa-m404021.hdf5' -poscar = '../data/zno/POSCAR' -if not path.isfile(kfile) or (path.getsize(kfile) < 1024*1024*100): - raise Exception('File not found, please use get-data.sh') - -projected = 'lifetime' -quantities = ['frequency', projected, 'dispersion'] -temperature = 300 -colour = 'viridis' - -# Axes -fig, ax, add_legend = tp.axes.small.one_colourbar() - -# Load -data = tp.data.load.phono3py(kfile, quantities=quantities) -pdata = tp.data.load.phonopy_dispersion(pfile) - -# Add -tp.plot.phonons.add_projected_dispersion(ax, data, pdata, projected, - temperature=temperature, - colour=colour, poscar=poscar) - -# Save - -fig.savefig('prophon.pdf') -fig.savefig('prophon.png') +#!/usr/bin/env python3 + +from os import path +import tp + +pfile = '../data/zno/band.yaml' +kfile = '../data/zno/kappa-m404021.hdf5' +poscar = '../data/zno/POSCAR' +if not path.isfile(kfile) or (path.getsize(kfile) < 1024*1024*100): + raise Exception('File not found, please use get-data.sh') + +projected = 'lifetime' +quantities = ['frequency', projected, 'dispersion'] +temperature = 300 +colour = 'viridis' + +# Axes +fig, ax, add_legend = tp.axes.small.one_colourbar() + +# Load +data = tp.data.load.phono3py(kfile, quantities=quantities) +pdata = tp.data.load.phonopy_dispersion(pfile) + +# Add +tp.plot.phonons.add_projected_dispersion(ax, data, pdata, projected, + temperature=temperature, + colour=colour, poscar=poscar) + +# Save + +fig.savefig('prophon.pdf') +fig.savefig('prophon.png') diff --git a/examples/projected-phonons/plot-wideband.py b/examples/projected-phonons/plot-wideband.py index 1e44e75..d1cb870 100644 --- a/examples/projected-phonons/plot-wideband.py +++ b/examples/projected-phonons/plot-wideband.py @@ -1,28 +1,28 @@ -#!/usr/bin/env python3 - -from os import path -import tp - -phile = '../data/zno/band.yaml' -kappafile = '../data/zno/kappa-m404021.hdf5' -poscar = '../data/zno/POSCAR' -temperature = 300 -if not path.isfile(kappafile) or (path.getsize(kappafile) < 1024*1024*100): - raise Exception('File not found, please use get-data.sh') - -colour = ['#000000', '#ff0000'] - -# Axes -fig, ax, add_legend = tp.axes.large.one('dark_background') - -# Load -data = tp.data.load.phono3py(kappafile, quantities='wideband') -pdata = tp.data.load.phonopy_dispersion(phile) - -# Add -tp.plot.phonons.add_wideband(ax, data, pdata, temperature=temperature, - colour=colour, poscar=poscar) - -# Save -fig.savefig('wideband.pdf') -fig.savefig('wideband.png') +#!/usr/bin/env python3 + +from os import path +import tp + +phile = '../data/zno/band.yaml' +kappafile = '../data/zno/kappa-m404021.hdf5' +poscar = '../data/zno/POSCAR' +temperature = 300 +if not path.isfile(kappafile) or (path.getsize(kappafile) < 1024*1024*100): + raise Exception('File not found, please use get-data.sh') + +colour = ['#000000', '#ff0000'] + +# Axes +fig, ax, add_legend = tp.axes.large.one('dark_background') + +# Load +data = tp.data.load.phono3py(kappafile, quantities='wideband') +pdata = tp.data.load.phonopy_dispersion(phile) + +# Add +tp.plot.phonons.add_wideband(ax, data, pdata, temperature=temperature, + colour=colour, poscar=poscar) + +# Save +fig.savefig('wideband.pdf') +fig.savefig('wideband.png') diff --git a/examples/projected-phonons/prophon.pdf b/examples/projected-phonons/prophon.pdf index 69347d9..958fc66 100644 Binary files a/examples/projected-phonons/prophon.pdf and b/examples/projected-phonons/prophon.pdf differ diff --git a/examples/projected-phonons/prophon.png b/examples/projected-phonons/prophon.png index 64a507a..34504ed 100644 Binary files a/examples/projected-phonons/prophon.png and b/examples/projected-phonons/prophon.png differ diff --git a/examples/projected-phonons/wideband.pdf b/examples/projected-phonons/wideband.pdf index e6c2808..4793ce7 100644 Binary files a/examples/projected-phonons/wideband.pdf and b/examples/projected-phonons/wideband.pdf differ diff --git a/examples/projected-phonons/wideband.png b/examples/projected-phonons/wideband.png index 132a4ec..cdf200c 100644 Binary files a/examples/projected-phonons/wideband.png and b/examples/projected-phonons/wideband.png differ diff --git a/examples/waterfall/README.rst b/examples/waterfall/README.rst index 8afeb96..9972c0a 100644 --- a/examples/waterfall/README.rst +++ b/examples/waterfall/README.rst @@ -1,3 +1,7 @@ +--------- +Waterfall +--------- + .. image:: waterfall.png :alt: Waterfall plot of mean free path against frequency with lattice thermal conductivity projected. @@ -6,14 +10,45 @@ thermal conductivity projected on the colour axis, as well as a density of states (DoS). It shows the connections between phonon scattering and the constituent elements, for example there seems to be a big drop in phonon mean free path in the frequencies with high amounts of Ba -character. This example highlights a complication: in order for the -waterfall to be on top of the DoS, so as not to obscure the colour, an -additional command, ``format_waterfall``, must be used so the DoS can -be scaled correctly (line 43). +character. + +While plots cannot be layered at the command line like this, the +waterfall section can be plotted with: + +.. codeblock:: + tp plot waterfall ../data/basno3/kappa-m363636.hdf5 -y mfp --projected kappa + +And in python: + +.. literalinclude:: plot-waterfall.py + :language: python + :linenos: + :emphasize-lines: 36,37 + +This example highlights a complication: in order for the +waterfall to be on top of the DoS, so as not to obscure the projected +colour, an additional command, ``format_waterfall``, must be used so +the DoS can be scaled correctly but plotted first (line 36-37). + +Replacing ``add_projected_waterfall`` with simply ``add_waterfall`` +removes the projection, and colours it with a single colour or by band +index as you prefer. This is achieved by removing the ``--projected`` +tag at the command line. .. image:: density.png :alt: Density waterfall plot of mean free path against frequency. This is an alternative of the waterfall plot, where the colour darkness shows the density of the points, which is often clearer than just -adjusting the alpha parameter on the regular waterfall plot. \ No newline at end of file +adjusting the alpha parameter on the regular waterfall plot. + +It can be plotted at the command line with: + +.. codeblock:: + tp plot waterfall ../data/basno3/kappa-m363636.hdf5 -y mfp --projected density -c Blues + +Or in python with: + +.. literalinclude:: plot-density.py + :language: python + :linenos: diff --git a/examples/waterfall/get-data.sh b/examples/waterfall/get-data.sh index b86c3cf..f43d44a 100755 --- a/examples/waterfall/get-data.sh +++ b/examples/waterfall/get-data.sh @@ -1,10 +1,10 @@ -#!/bin/bash - -f='../data/basno3/kappa-m363636.hdf5' -repo='https://zenodo.org/record/4428179/files/kappa-m363636.hdf5?download=1' - -if [[ ! -f $f ]]; then - wget $repo -O $f -else - echo Already downloaded! -fi +#!/bin/bash + +f='../data/basno3/kappa-m363636.hdf5' +repo='https://zenodo.org/record/4428179/files/kappa-m363636.hdf5?download=1' + +if [[ ! -f $f ]]; then + wget $repo -O $f +else + echo Already downloaded! +fi diff --git a/examples/waterfall/plot-density.py b/examples/waterfall/plot-density.py index be7f1af..ba23282 100644 --- a/examples/waterfall/plot-density.py +++ b/examples/waterfall/plot-density.py @@ -1,34 +1,33 @@ -#!/usr/bin/env python3 - -from os import path -import tp - -kfile = '../data/basno3/kappa-m363636.hdf5' -if not path.isfile(kfile) or (path.getsize(kfile) < 1024*1024*100): - raise Exception('File not found, please use get-data.sh') - -direction = 'avg' -temperature = 300 -waterfall = 'mean_free_path' -quantities = ['waterfall', waterfall] -# waterfall is an alias for frequency - -colours = {'Ba': '#ffcf06', - 'Sn': '#59c605', - 'O': '#00b1f7'} -colour = 'Blues' - -# Axes -fig, ax, add_legend = tp.axes.small.one() - -# Load -data = tp.data.load.phono3py(kfile, quantities=quantities) - -# Add -tp.plot.frequency.add_density(ax, data, waterfall, colour=colour, - temperature=temperature, direction=direction) - -# Save - -fig.savefig('density.pdf') -fig.savefig('density.png') +#!/usr/bin/env python3 + +import tp + +kfile = '../data/basno3/kappa-m363636.hdf5' +# +from os import path +if not path.isfile(kfile) or (path.getsize(kfile) < 1024*1024*100): + raise Exception('File not found, please use get-data.sh') +# + +direction = 'avg' +temperature = 300 +waterfall = 'mean_free_path' +quantities = ['waterfall', waterfall] +# waterfall is an alias for frequency + +colour = 'Blues' + +# Axes +fig, ax, add_legend = tp.axes.small.one() + +# Load +data = tp.data.load.phono3py(kfile, quantities=quantities) + +# Add +tp.plot.frequency.add_density(ax, data, waterfall, colour=colour, + temperature=temperature, direction=direction) + +# Save + +fig.savefig('density.pdf') +fig.savefig('density.png') diff --git a/examples/waterfall/plot-waterfall.py b/examples/waterfall/plot-waterfall.py index 8e538dd..3fba17b 100755 --- a/examples/waterfall/plot-waterfall.py +++ b/examples/waterfall/plot-waterfall.py @@ -1,46 +1,49 @@ -#!/usr/bin/env python3 - -from os import path -import tp - -kfile = '../data/basno3/kappa-m363636.hdf5' -dfile = '../data/basno3/projected_dos.dat' -poscar = '../data/basno3/POSCAR' -if not path.isfile(kfile) or (path.getsize(kfile) < 1024*1024*100): - raise Exception('File not found, please use get-data.sh') - -direction = 'avg' -temperature = 300 -waterfall = 'mean_free_path' -projected = 'mode_kappa' -# Note for cumkappa and waterfall plots, mode_kappa and not kappa is required -quantities = ['waterfall', waterfall, projected] -# waterfall is an alias for frequency - -colours = {'Ba': '#ffcf06', - 'Sn': '#59c605', - 'O': '#00b1f7'} -colour = 'viridis' - -# Axes -fig, ax, add_legend = tp.axes.small.one_colourbar() - -# Load -data = tp.data.load.phono3py(kfile, quantities=quantities) -dos = tp.data.load.phonopy_dos(dfile, poscar=poscar) - -# Add -tp.plot.frequency.format_waterfall(ax, data, waterfall, direction=direction, - temperature=temperature) -tp.plot.frequency.add_dos(ax, dos, colour=colours, scale=True, main=False, - alpha=0.6, line=False) -cbar = tp.plot.frequency.add_projected_waterfall(ax, data, waterfall, - projected, colour=colour, - temperature=temperature, - direction=direction) -add_legend() - -# Save - -fig.savefig('waterfall.pdf') -fig.savefig('waterfall.png') +#!/usr/bin/env python3 + +import tp + +kfile = '../data/basno3/kappa-m363636.hdf5' +dfile = '../data/basno3/projected_dos.dat' +poscar = '../data/basno3/POSCAR' + +# +from os import path +if not path.isfile(kfile) or (path.getsize(kfile) < 1024*1024*100): + raise Exception('File not found, please use get-data.sh') +# + +direction = 'avg' +temperature = 300 +waterfall = 'mean_free_path' +projected = 'mode_kappa' +# Note for cumkappa and waterfall plots, mode_kappa and not kappa is required +quantities = ['waterfall', waterfall, projected] +# waterfall is an alias for frequency + +colours = {'Ba': '#ffcf06', + 'Sn': '#59c605', + 'O': '#00b1f7'} +colour = 'viridis' + +# Axes +fig, ax, add_legend = tp.axes.small.one_colourbar() + +# Load +data = tp.data.load.phono3py(kfile, quantities=quantities) +dos = tp.data.load.phonopy_dos(dfile, poscar=poscar) + +# Add +tp.plot.frequency.format_waterfall(ax, data, waterfall, direction=direction, + temperature=temperature) +tp.plot.frequency.add_dos(ax, dos, colour=colours, scale=True, main=False, + alpha=0.6, line=False) +cbar = tp.plot.frequency.add_projected_waterfall(ax, data, waterfall, + projected, colour=colour, + temperature=temperature, + direction=direction) +add_legend() + +# Save + +fig.savefig('waterfall.pdf') +fig.savefig('waterfall.png') diff --git a/examples/ztmap/README.rst b/examples/ztmap/README.rst deleted file mode 100644 index c82692b..0000000 --- a/examples/ztmap/README.rst +++ /dev/null @@ -1,21 +0,0 @@ -.. image:: ztmap.png - :alt: ZT against carrier concentration and temperature. - -This shows the ZT against carrier concentration and temperature. - -This is also available as a command-line script, ``tp-ztmap``. - -This also demonstrates the ``tp.plot.heatmap.add_heatmap`` function -which ``add_ztmap`` wraps around, which enhances pcolourmesh in ways -such as automatic rescaling of axes to represent all data, automatic -extension of colourbars if applicable and custom colourmaps, which are -generated dynamically with the input of a single ``#RRGGBB`` colour -code. In this case, the ``tp.plot.colour.uniform`` colourmap generator -has been used, which calculates a uniform colourmap between white, a -supplied highlight colour and black, or three colours of your choosing. -There are several other heatmap functions in Thermoplotter: - - * ``pfmap``: Like ``ztmap``, but for power factor. - * ``ztdiff``: Difference between two ZTs, including auto-generating - diverging colourmap centred on zero. and (optional) legend. - * ``pfdiff``: Like ``ztdiff``, but for power factor. diff --git a/examples/ztmap/get-data.sh b/examples/ztmap/get-data.sh deleted file mode 100755 index ba781e2..0000000 --- a/examples/ztmap/get-data.sh +++ /dev/null @@ -1,10 +0,0 @@ -#!/bin/bash - -f='../data/zno/kappa-m404021.hdf5' -repo='https://zenodo.org/record/4428179/files/kappa-m404021.hdf5?download=1' - -if [[ ! -f $f ]]; then - wget $repo -O $f -else - echo Already downloaded! -fi diff --git a/examples/ztmap/zt.hdf5 b/examples/ztmap/zt.hdf5 deleted file mode 100644 index 25a9f5c..0000000 Binary files a/examples/ztmap/zt.hdf5 and /dev/null differ diff --git a/examples/ztmap/ztmap.pdf b/examples/ztmap/ztmap.pdf deleted file mode 100644 index 06a04bd..0000000 Binary files a/examples/ztmap/ztmap.pdf and /dev/null differ diff --git a/examples/ztmap/ztmap.png b/examples/ztmap/ztmap.png deleted file mode 100644 index e53cb20..0000000 Binary files a/examples/ztmap/ztmap.png and /dev/null differ diff --git a/requirements.txt b/requirements.txt index 9247d33..ab6df18 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,8 +1,8 @@ -click -h5py -matplotlib -numpy >=1.14.3 -pymatgen >=2020.1.28 -pyyaml -scipy +click +h5py +matplotlib +numpy >=1.14.3 +pymatgen >=2020.1.28 +pyyaml +scipy sphinx \ No newline at end of file diff --git a/setup.py b/setup.py index 9156de9..bb82fea 100644 --- a/setup.py +++ b/setup.py @@ -1,67 +1,67 @@ -#!/usr/bin/env python3 - -__name__ = 'ThermoPlotter' -__author__ = 'Kieran B. Spooner' -__copyright__ = 'Copyright Scanlon Materials Theory Group (2020)' -__version__ = '2.0.0' -__maintainer__ = 'Kieran B. Spooner' -__email__ = 'kieran.spooner.14@ucl.ac.uk' -__date__ = 'February 4th 2021' - -import os -import setuptools -from setuptools.command.install import install -from shutil import copy -import unittest - -with open('README.rst', 'r') as f: - long_description=f.read() - -def load_test_suite(): - test_loader = unittest.TestLoader() - test_suite = test_loader.discover('tests', pattern='test*.py') - return test_suite - -def install_style(): - from matplotlib import get_configdir - style = ['tp.mplstyle', 'tp-large.mplstyle'] - styledir = os.path.join(get_configdir(), 'stylelib') - if not os.path.exists(styledir): - os.makedirs(styledir) - - for plotting in style: - copy(os.path.join(os.path.dirname(__file__), plotting), - os.path.join(styledir, plotting)) - -class PostInstallMoveFile(install): - def __init__(self, *args, **kwargs): - super().__init__(*args, **kwargs) - install_style() - -setuptools.setup( - name='tp', - version=__version__, - author=__author__, - description='streamlined analysis of thermoelectric properties', - long_description=long_description, - long_description_content_type='text/x-rst', - url='https://smtg-ucl.github.io/ThermoPlotter/', - packages=setuptools.find_packages(), - classifiers=[ - 'Development Status :: 4 - Beta', - 'Intended Audience :: Science/Research', - 'License :: OSI Approved :: GNU Affero General Public License v3 or later (AGPLv3+)', - 'Natural Language :: English', - 'Operating System :: OS Independent', - 'Programming Language :: Python :: 3', - 'Topic :: Scientific/Engineering :: Chemistry', - 'Topic :: Scientific/Engineering :: Physics', - 'Topic :: Scientific/Engineering :: Visualization'], - keywords='chemistry materials thermoelectric dft phonopy phono3py ' - 'amset boltztrap tp te matplotlib', - test_suite='setup.load_test_suite', - install_requires=['click', 'h5py', 'matplotlib', 'numpy', 'pymatgen', - 'pyyaml', 'scipy'], - python_requires='>=3.6', - cmdclass={'install': PostInstallMoveFile}, - entry_points={'console_scripts': ['tp = tp.cli.cli:tp_cli']}) +#!/usr/bin/env python3 + +__name__ = 'ThermoPlotter' +__author__ = 'Kieran B. Spooner' +__copyright__ = 'Copyright Scanlon Materials Theory Group (2022)' +__version__ = '2.3.0' +__maintainer__ = 'Kieran B. Spooner' +__email__ = 'kieran.spooner.14@ucl.ac.uk' +__date__ = 'October 12th 2022' + +import os +import setuptools +from setuptools.command.install import install +from shutil import copy +import unittest + +with open('README.rst', 'r') as f: + long_description=f.read() + +def load_test_suite(): + test_loader = unittest.TestLoader() + test_suite = test_loader.discover('tests', pattern='test*.py') + return test_suite + +def install_style(): + from matplotlib import get_configdir + style = ['tp.mplstyle', 'tp-large.mplstyle'] + styledir = os.path.join(get_configdir(), 'stylelib') + if not os.path.exists(styledir): + os.makedirs(styledir) + + for plotting in style: + copy(os.path.join(os.path.dirname(__file__), plotting), + os.path.join(styledir, plotting)) + +class PostInstallMoveFile(install): + def __init__(self, *args, **kwargs): + super().__init__(*args, **kwargs) + install_style() + +setuptools.setup( + name='tp', + version=__version__, + author=__author__, + description='streamlined analysis of thermoelectric properties', + long_description=long_description, + long_description_content_type='text/x-rst', + url='https://smtg-ucl.github.io/ThermoPlotter/', + packages=setuptools.find_packages(), + classifiers=[ + 'Development Status :: 4 - Beta', + 'Intended Audience :: Science/Research', + 'License :: OSI Approved :: GNU Affero General Public License v3 or later (AGPLv3+)', + 'Natural Language :: English', + 'Operating System :: OS Independent', + 'Programming Language :: Python :: 3', + 'Topic :: Scientific/Engineering :: Chemistry', + 'Topic :: Scientific/Engineering :: Physics', + 'Topic :: Scientific/Engineering :: Visualization'], + keywords='chemistry materials thermoelectric dft phonopy phono3py ' + 'amset boltztrap tp te matplotlib', + test_suite='setup.load_test_suite', + install_requires=['click', 'h5py', 'matplotlib', 'numpy', 'pymatgen', + 'pyyaml', 'scipy'], + python_requires='>=3.6', + cmdclass={'install': PostInstallMoveFile}, + entry_points={'console_scripts': ['tp = tp.cli.cli:tp_cli']}) diff --git a/tests/test_calculate.py b/tests/test_calculate.py index 7356a35..09db703 100644 --- a/tests/test_calculate.py +++ b/tests/test_calculate.py @@ -1,94 +1,94 @@ -"""Tests the tp.calculate module.""" - -from re import I -import unittest -from tp import calculate - -class CumulateTest(unittest.TestCase): - @classmethod - def setUpClass(cls): - # Input - cls.x = [5., 2., 7., 1., 4., 3., 6.] - cls.y = [5., 5., 5., 5., 5., 5., 5.] - # Correct output - cls.x2 = [1., 2., 3., 4., 5., 6., 7.] - cls.y2 = [5., 10., 15., 20., 25., 30., 35.] - # Output - cls.x, cls.y = calculate.cumulate(cls.x, cls.y) - - def test_sorting(self): - self.assertTrue((self.x == self.x2).all()) - - def test_cumulating(self): - self.assertTrue((self.y == self.y2).all()) - -class LorentzianTest(unittest.TestCase): - def test_lorentzian(self): - x = [0] - y = 0.6366 # to 4 dp - y2 = calculate.lorentzian(x, x0=0, fwhm=1) - self.assertEqual(round(y2[0], 4), y) - -class BEOccupationTest(unittest.TestCase): - def test_be_occupation(self): - f = [20] - o = 1.5061 - o2 = calculate.be_occupation(f, temperature=300) - self.assertEqual(round(o2[0], 4), o) - -class PowerFactorZTTest(unittest.TestCase): - @classmethod - def setUpClass(cls): - cls.c = [2.] - cls.s = [3e6] - cls.ke = [3.] - cls.kl = [6.] - cls.t = [2.] - cls.pf = [18.] - cls.zt = [4.] - cls.d = {'conductivity': cls.c, - 'seebeck': cls.s, - 'electronic_thermal_conductivity': cls.ke, - 'lattice_thermal_conductivity': cls.kl, - 'temperature': cls.t, - 'meta': {'units': {}, - 'dimensions': {}}} - - def test_power_factor(self): - pf2 = calculate.power_factor(conductivity=self.c, seebeck=self.s) - self.assertTrue((pf2 == self.pf).all()) - - def test_zt(self): - zt2 = calculate.zt(conductivity=self.c, seebeck=self.s, - electronic_thermal_conductivity=self.ke, - lattice_thermal_conductivity=self.kl, - temperature=self.t) - self.assertTrue((zt2 == self.zt).all()) - - def test_kl(self): - kl2 = calculate.kl(conductivity=self.c, seebeck=self.s, - electronic_thermal_conductivity=self.ke, - zt=self.zt, temperature=self.t) - self.assertTrue((kl2 == self.kl).all()) - - def test_power_factor_fromdict(self): - d = calculate.power_factor_fromdict(self.d) - self.assertTrue((d['power_factor'] == self.pf).all()) - - def test_zt_fromdict(self): - d = calculate.zt_fromdict(self.d) - self.assertTrue((d['zt'] == self.zt).all()) - - def test_kl_fromdict(self): - d = {'conductivity': self.c, - 'seebeck': self.s, - 'electronic_thermal_conductivity': self.ke, - 'zt': self.zt, - 'temperature': self.t, - 'meta': {'units': {}, - 'dimensions': {}}} - d = calculate.kl_fromdict(d) - self.assertEqual(d['zt'], self.zt) - -if __name__ == '__main__': - unittest.main() +"""Tests the tp.calculate module.""" + +from re import I +import unittest +from tp import calculate + +class CumulateTest(unittest.TestCase): + @classmethod + def setUpClass(cls): + # Input + cls.x = [5., 2., 7., 1., 4., 3., 6.] + cls.y = [5., 5., 5., 5., 5., 5., 5.] + # Correct output + cls.x2 = [1., 2., 3., 4., 5., 6., 7.] + cls.y2 = [5., 10., 15., 20., 25., 30., 35.] + # Output + cls.x, cls.y = calculate.cumulate(cls.x, cls.y) + + def test_sorting(self): + self.assertTrue((self.x == self.x2).all()) + + def test_cumulating(self): + self.assertTrue((self.y == self.y2).all()) + +class LorentzianTest(unittest.TestCase): + def test_lorentzian(self): + x = [0] + y = 0.6366 # to 4 dp + y2 = calculate.lorentzian(x, x0=0, fwhm=1) + self.assertEqual(round(y2[0], 4), y) + +class BEOccupationTest(unittest.TestCase): + def test_be_occupation(self): + f = [20] + o = 1.5061 + o2 = calculate.be_occupation(f, temperature=300) + self.assertEqual(round(o2[0], 4), o) + +class PowerFactorZTTest(unittest.TestCase): + @classmethod + def setUpClass(cls): + cls.c = [2.] + cls.s = [3e6] + cls.ke = [3.] + cls.kl = [6.] + cls.t = [2.] + cls.pf = [18.] + cls.zt = [4.] + cls.d = {'conductivity': cls.c, + 'seebeck': cls.s, + 'electronic_thermal_conductivity': cls.ke, + 'lattice_thermal_conductivity': cls.kl, + 'temperature': cls.t, + 'meta': {'units': {}, + 'dimensions': {}}} + + def test_power_factor(self): + pf2 = calculate.power_factor(conductivity=self.c, seebeck=self.s) + self.assertTrue((pf2 == self.pf).all()) + + def test_zt(self): + zt2 = calculate.zt(conductivity=self.c, seebeck=self.s, + electronic_thermal_conductivity=self.ke, + lattice_thermal_conductivity=self.kl, + temperature=self.t) + self.assertTrue((zt2 == self.zt).all()) + + def test_kl(self): + kl2 = calculate.kl(conductivity=self.c, seebeck=self.s, + electronic_thermal_conductivity=self.ke, + zt=self.zt, temperature=self.t) + self.assertTrue((kl2 == self.kl).all()) + + def test_power_factor_fromdict(self): + d = calculate.power_factor_fromdict(self.d) + self.assertTrue((d['power_factor'] == self.pf).all()) + + def test_zt_fromdict(self): + d = calculate.zt_fromdict(self.d) + self.assertTrue((d['zt'] == self.zt).all()) + + def test_kl_fromdict(self): + d = {'conductivity': self.c, + 'seebeck': self.s, + 'electronic_thermal_conductivity': self.ke, + 'zt': self.zt, + 'temperature': self.t, + 'meta': {'units': {}, + 'dimensions': {}}} + d = calculate.kl_fromdict(d) + self.assertEqual(d['zt'], self.zt) + +if __name__ == '__main__': + unittest.main() diff --git a/tests/test_data/real_data_test.py b/tests/test_data/real_data_test.py index 690170c..0829e2b 100644 --- a/tests/test_data/real_data_test.py +++ b/tests/test_data/real_data_test.py @@ -1,150 +1,150 @@ -"""Tests the tp.data.load module. - -Note that the data files used originally are too large for github, but -these tests should work for any file of the correct format. It is not -automatically run by unittest, as it requires outside input. -""" - -import unittest -from tp.data import load -import numpy as np -import os - -class AmsetTest(unittest.TestCase): - @classmethod - def setUpClass(cls): - f = 'data/amset_data_85x85x47.json' - cls.qs = ['doping', 'conductivity', 'electronic_thermal_conductivity', - 'seebeck', 'temperature'] - cls.d = load.amset(f, cls.qs) - cls.ts = len(cls.d['temperature']) - cls.ds = len(cls.d['doping']) - - def test_conductivity(self): - self.assertEqual(np.shape(self.d['conductivity']), - (self.ts, self.ds, 3, 3)) - - def test_electronic_thermal_conductivity(self): - self.assertEqual(np.shape(self.d['electronic_thermal_conductivity']), - (self.ts, self.ds, 3, 3)) - - def test_seebeck(self): - self.assertEqual(np.shape(self.d['seebeck']), - (self.ts, self.ds, 3, 3)) - -class BoltztrapTest(unittest.TestCase): - @classmethod - def setUpClass(cls): - f = 'data/boltztrap.hdf5' - cls.qs = ['doping', 'conductivity', 'electronic_thermal_conductivity', - 'seebeck', 'temperature', 'power_factor'] - cls.d = load.boltztrap(f, cls.qs) - cls.ts = len(cls.d['temperature']) - cls.ds = len(cls.d['doping']) - - def test_conductivity(self): - self.assertEqual(np.shape(self.d['conductivity']), - (self.ts, self.ds, 3, 3)) - - def test_electronic_thermal_conductivity(self): - self.assertEqual(np.shape(self.d['electronic_thermal_conductivity']), - (self.ts, self.ds, 3, 3)) - - def test_seebeck(self): - self.assertEqual(np.shape(self.d['seebeck']), - (self.ts, self.ds, 3, 3)) - - def test_power_factor(self): - self.assertEqual(np.shape(self.d['power_factor']), - (self.ts, self.ds, 3, 3)) - -class Phono3pyTest(unittest.TestCase): - @classmethod - def setUpClass(cls): - f = 'data/kappa-m505028.hdf5' - cls.qs = ['frequency', 'gamma', 'group_velocity', - 'lattice_thermal_conductivity', 'lifetime', 'mean_free_path', - 'mode_kappa', 'occupation', 'qpoint', 'temperature', 'weight'] - cls.d = load.phono3py(f, cls.qs) - cls.ts = len(cls.d['temperature']) - cls.qpts = len(cls.d['qpoint']) - cls.bands = len(cls.d['frequency'][0]) - - def test_frequency(self): - self.assertEqual(np.shape(self.d['frequency']), - (self.qpts, self.bands)) - - def test_gamma(self): - self.assertEqual(np.shape(self.d['gamma']), - (self.ts, self.qpts, self.bands)) - - def test_group_velocity(self): - self.assertEqual(np.shape(self.d['group_velocity']), - (self.qpts, self.bands, 3)) - - def test_lattice_thermal_conductivity(self): - self.assertEqual(np.shape(self.d['lattice_thermal_conductivity']), - (self.ts, 6)) - - def test_lifetime(self): - self.assertEqual(np.shape(self.d['lifetime']), - (self.ts, self.qpts, self.bands)) - - def test_mean_free_path(self): - self.assertEqual(np.shape(self.d['mean_free_path']), - (self.ts, self.qpts, self.bands, 3)) - - def test_mode_kappa(self): - self.assertEqual(np.shape(self.d['mode_kappa']), - (self.ts, self.qpts, self.bands, 6)) - - def test_occupation(self): - self.assertEqual(np.shape(self.d['occupation']), - (self.ts, self.qpts, self.bands)) - - def test_weight(self): - self.assertEqual(np.shape(self.d['weight']), - (self.qpts,)) - -class PhonopyDispersionTest(unittest.TestCase): - @classmethod - def setUpClass(cls): - f = 'data/band.yaml' - cls.d = load.phonopy_dispersion(f) - dx = {'tick_position': list(range(len(cls.d['tick_position'])))} - cls.d2 = load.phonopy_dispersion(f, dx) - - def test_qpoint(self): - self.assertEqual(len(self.d['x']), len(self.d['qpoint'])) - - def test_frequency(self): - self.assertEqual(len(self.d['x']), len(self.d['frequency'])) - - def test_ticks(self): - self.assertEqual(len(self.d['tick_position']), len(self.d['tick_label'])) - - def test_scale_xmin(self): - self.assertEqual(self.d2['x'][0], 0) - - def test_scale_xmax(self): - self.assertEqual(self.d2['x'][-1], len(self.d['tick_label']) - 1) - - def test_scale_ticks(self): - self.assertEqual(self.d2['tick_position'], - list(range(len(self.d['tick_label'])))) - -class PhonopyDosTest(unittest.TestCase): - @classmethod - def setUpClass(cls): - f = 'data/projected_dos.dat' - atoms = 'Sb 2 Mg 3' - cls.d = load.phonopy_dos(f, atoms) - - def test_dos(self): - for d in self.d: - if d != 'meta': - self.assertEqual(len(self.d['frequency']), len(self.d[d]), - '{} failed'.format(d)) - -if __name__ == '__main__': +"""Tests the tp.data.load module. + +Note that the data files used originally are too large for github, but +these tests should work for any file of the correct format. It is not +automatically run by unittest, as it requires outside input. +""" + +import unittest +from tp.data import load +import numpy as np +import os + +class AmsetTest(unittest.TestCase): + @classmethod + def setUpClass(cls): + f = 'data/amset_data_85x85x47.json' + cls.qs = ['doping', 'conductivity', 'electronic_thermal_conductivity', + 'seebeck', 'temperature'] + cls.d = load.amset(f, cls.qs) + cls.ts = len(cls.d['temperature']) + cls.ds = len(cls.d['doping']) + + def test_conductivity(self): + self.assertEqual(np.shape(self.d['conductivity']), + (self.ts, self.ds, 3, 3)) + + def test_electronic_thermal_conductivity(self): + self.assertEqual(np.shape(self.d['electronic_thermal_conductivity']), + (self.ts, self.ds, 3, 3)) + + def test_seebeck(self): + self.assertEqual(np.shape(self.d['seebeck']), + (self.ts, self.ds, 3, 3)) + +class BoltztrapTest(unittest.TestCase): + @classmethod + def setUpClass(cls): + f = 'data/boltztrap.hdf5' + cls.qs = ['doping', 'conductivity', 'electronic_thermal_conductivity', + 'seebeck', 'temperature', 'power_factor'] + cls.d = load.boltztrap(f, cls.qs) + cls.ts = len(cls.d['temperature']) + cls.ds = len(cls.d['doping']) + + def test_conductivity(self): + self.assertEqual(np.shape(self.d['conductivity']), + (self.ts, self.ds, 3, 3)) + + def test_electronic_thermal_conductivity(self): + self.assertEqual(np.shape(self.d['electronic_thermal_conductivity']), + (self.ts, self.ds, 3, 3)) + + def test_seebeck(self): + self.assertEqual(np.shape(self.d['seebeck']), + (self.ts, self.ds, 3, 3)) + + def test_power_factor(self): + self.assertEqual(np.shape(self.d['power_factor']), + (self.ts, self.ds, 3, 3)) + +class Phono3pyTest(unittest.TestCase): + @classmethod + def setUpClass(cls): + f = 'data/kappa-m505028.hdf5' + cls.qs = ['frequency', 'gamma', 'group_velocity', + 'lattice_thermal_conductivity', 'lifetime', 'mean_free_path', + 'mode_kappa', 'occupation', 'qpoint', 'temperature', 'weight'] + cls.d = load.phono3py(f, cls.qs) + cls.ts = len(cls.d['temperature']) + cls.qpts = len(cls.d['qpoint']) + cls.bands = len(cls.d['frequency'][0]) + + def test_frequency(self): + self.assertEqual(np.shape(self.d['frequency']), + (self.qpts, self.bands)) + + def test_gamma(self): + self.assertEqual(np.shape(self.d['gamma']), + (self.ts, self.qpts, self.bands)) + + def test_group_velocity(self): + self.assertEqual(np.shape(self.d['group_velocity']), + (self.qpts, self.bands, 3)) + + def test_lattice_thermal_conductivity(self): + self.assertEqual(np.shape(self.d['lattice_thermal_conductivity']), + (self.ts, 6)) + + def test_lifetime(self): + self.assertEqual(np.shape(self.d['lifetime']), + (self.ts, self.qpts, self.bands)) + + def test_mean_free_path(self): + self.assertEqual(np.shape(self.d['mean_free_path']), + (self.ts, self.qpts, self.bands, 3)) + + def test_mode_kappa(self): + self.assertEqual(np.shape(self.d['mode_kappa']), + (self.ts, self.qpts, self.bands, 6)) + + def test_occupation(self): + self.assertEqual(np.shape(self.d['occupation']), + (self.ts, self.qpts, self.bands)) + + def test_weight(self): + self.assertEqual(np.shape(self.d['weight']), + (self.qpts,)) + +class PhonopyDispersionTest(unittest.TestCase): + @classmethod + def setUpClass(cls): + f = 'data/band.yaml' + cls.d = load.phonopy_dispersion(f) + dx = {'tick_position': list(range(len(cls.d['tick_position'])))} + cls.d2 = load.phonopy_dispersion(f, dx) + + def test_qpoint(self): + self.assertEqual(len(self.d['x']), len(self.d['qpoint'])) + + def test_frequency(self): + self.assertEqual(len(self.d['x']), len(self.d['frequency'])) + + def test_ticks(self): + self.assertEqual(len(self.d['tick_position']), len(self.d['tick_label'])) + + def test_scale_xmin(self): + self.assertEqual(self.d2['x'][0], 0) + + def test_scale_xmax(self): + self.assertEqual(self.d2['x'][-1], len(self.d['tick_label']) - 1) + + def test_scale_ticks(self): + self.assertEqual(self.d2['tick_position'], + list(range(len(self.d['tick_label'])))) + +class PhonopyDosTest(unittest.TestCase): + @classmethod + def setUpClass(cls): + f = 'data/projected_dos.dat' + atoms = 'Sb 2 Mg 3' + cls.d = load.phonopy_dos(f, atoms) + + def test_dos(self): + for d in self.d: + if d != 'meta': + self.assertEqual(len(self.d['frequency']), len(self.d[d]), + '{} failed'.format(d)) + +if __name__ == '__main__': unittest.main() \ No newline at end of file diff --git a/tests/test_data/test_load.py b/tests/test_data/test_load.py index 2eff019..1a3746e 100644 --- a/tests/test_data/test_load.py +++ b/tests/test_data/test_load.py @@ -1,379 +1,381 @@ -"""Tests the tp.data.load module.""" - -import h5py -import json -import unittest -import numpy as np -import yaml -from os import remove -from pymatgen.io.vasp.inputs import Poscar -from unittest.mock import call, MagicMock, mock_open, patch -from tp.data import load - -class AmsetTest(unittest.TestCase): - @patch.object(json, 'load') - @patch("builtins.open", new_callable=mock_open) - def test_conductivity(self, mock_opens, mock_json): - q = 'conductivity' - data = {q: np.zeros((2, 2, 3, 3)), - 'temperatures': [0, 1], - 'doping': [1, 2]} - data[q][0,1,0,0] = 1 - mock_json.return_value = data - - data2 = load.amset('mock', q) - mock_opens.assert_called_once() - mock_json.assert_called_once() - for q2 in [q, 'temperature', 'doping', 'meta']: - self.assertIn(q2, data2) - self.assertEqual(data2[q][1,0,0,0], 1) - - @patch.object(json, 'load') - @patch("builtins.open", new_callable=mock_open) - def test_seebeck(self, mock_opens, mock_json): - q = 'seebeck' - data = {q: np.zeros((2, 2, 3, 3)), - 'temperatures': [0, 1], - 'doping': [1, 2]} - data[q][0,1,0,0] = 1 - mock_json.return_value = data - - data2 = load.amset('mock', q) - mock_opens.assert_called_once() - mock_json.assert_called_once() - for q2 in [q, 'temperature', 'doping', 'meta']: - self.assertIn(q2, data2) - self.assertEqual(data2[q][1,0,0,0], 1) - - @patch.object(json, 'load') - @patch("builtins.open", new_callable=mock_open) - def test_electronic_thermal_conductivity(self, mock_opens, mock_json): - q = 'electronic_thermal_conductivity' - data = {q: np.zeros((2, 2, 3, 3)), - 'temperatures': [0, 1], - 'doping': [1, 2]} - data[q][0,1,0,0] = 1 - mock_json.return_value = data - - data2 = load.amset('mock', q) - mock_opens.assert_called_once() - mock_json.assert_called_once() - for q2 in [q, 'temperature', 'doping', 'meta']: - self.assertIn(q2, data2) - self.assertEqual(data2[q][1,0,0,0], 1) - - @patch.object(json, 'load') - @patch("builtins.open", new_callable=mock_open) - def test_fermi_levels(self, mock_opens, mock_json): - aq = 'fermi_levels' - tq = 'fermi_level' - data = {aq: np.zeros((2, 2)), - 'temperatures': [0, 1], - 'doping': [1, 2]} - data[aq][0,1] = 1 - mock_json.return_value = data - - data2 = load.amset('mock', aq) - mock_opens.assert_called_once() - mock_json.assert_called_once() - for q2 in [tq, 'temperature', 'doping', 'meta']: - self.assertIn(q2, data2) - self.assertEqual(data2[tq][1,0], 1) - - @patch.object(json, 'load') - @patch("builtins.open", new_callable=mock_open) - def test_mobility(self, mock_opens, mock_json): - q = 'mobility' - data = {q: {'test': np.zeros((2, 2, 3, 3))}, - 'temperatures': [0, 1], - 'doping': [1, 2]} - data[q]['test'][0,1,0,0] = 1 - mock_json.return_value = data - - data2 = load.amset('mock', q) - mock_opens.assert_called_once() - mock_json.assert_called_once() - for q2 in [q, 'temperature', 'doping', 'meta']: - self.assertIn(q2, data2) - self.assertEqual(np.array(data2[q])[0,1,0,0,0], 1) - self.assertEqual(list(data2['stype']), ['test']) - -class AmsetMeshTest(unittest.TestCase): - - def tearDown(self): - remove('test.hdf5') - - def test_scattering(self): - with h5py.File('test.hdf5', 'w') as f: - f['scattering_rates_up'] = np.zeros((1, 2, 2, 3, 1)) - f['scattering_rates_down'] = np.zeros((1, 2, 2, 3, 1)) - f['scattering_labels'] = ['test'.encode('ascii', 'ignore')] - f['temperatures'] = [0, 1] - f['doping'] = [1, 2] - f['ir_kpoints'] = [[1, 2, 3]] - f['scattering_rates_up'][0,0,1,0,0] = 1 - f['scattering_rates_down'][0,0,1,0,0] = 3 - - data = load.amset_mesh('test.hdf5', 'scattering_rates', spin='up') - for q2 in ['scattering_rates', 'temperature', 'doping', 'meta']: - self.assertIn(q2, data) - self.assertEqual(data['scattering_rates'][0,1,0,0,0], 1) - self.assertEqual(data['stype'], ['test']) - - def test_spin(self): - with h5py.File('test.hdf5', 'w') as f: - f['scattering_rates_up'] = np.zeros((1, 2, 2, 3, 1)) - f['scattering_rates_down'] = np.zeros((1, 2, 2, 3, 1)) - f['scattering_labels'] = ['test'.encode('ascii', 'ignore')] - f['temperatures'] = [0, 1] - f['doping'] = [1, 2] - f['ir_kpoints'] = [[1, 2, 3]] - f['scattering_rates_up'][0,0,1,0,0] = 1 - f['scattering_rates_down'][0,0,1,0,0] = 3 - - data = load.amset_mesh('test.hdf5', 'scattering_rates', spin='avg') - for q2 in ['scattering_rates', 'temperature', 'doping', 'meta']: - self.assertIn(q2, data) - self.assertEqual(data['scattering_rates'][0,1,0,0,0], 2) - self.assertEqual(data['stype'], ['test']) - -class BoltzTraPTest(unittest.TestCase): - - def tearDown(self): - remove('test.hdf5') - - def test_conductivity(self): - q = 'conductivity' - with h5py.File('test.hdf5', 'w') as f: - g = f.create_group(q) - g['n'] = np.zeros((2, 2, 3, 3)) - f['temperature'] = [0, 1] - f['doping'] = [1, 2] - - data = load.boltztrap('test.hdf5', q) - for q2 in [q, 'temperature', 'doping', 'meta']: - self.assertIn(q2, data) - - def test_effective_mass(self): - q = 'average_eff_mass' - with h5py.File('test.hdf5', 'w') as f: - g = f.create_group(q) - g['n'] = np.zeros((2, 2, 3, 3)) - f['temperature'] = [0, 1] - f['doping'] = [1, 2] - - data = load.boltztrap('test.hdf5', q) - for q2 in [q, 'temperature', 'doping', 'meta']: - self.assertIn(q2, data) - - def test_fermi_level(self): - q = 'fermi_level' - with h5py.File('test.hdf5', 'w') as f: - g = f.create_group(q) - g['n'] = np.zeros((2, 2, 3, 3)) - f['temperature'] = [0, 1] - f['doping'] = [1, 2] - - data = load.boltztrap('test.hdf5', q) - for q2 in [q, 'temperature', 'doping', 'meta']: - self.assertIn(q2, data) - - def test_power_factor(self): - q = 'power_factor' - with h5py.File('test.hdf5', 'w') as f: - g = f.create_group(q) - g['n'] = np.zeros((2, 2, 3, 3)) - f['temperature'] = [0, 1] - f['doping'] = [1, 2] - - data = load.boltztrap('test.hdf5', q) - for q2 in [q, 'temperature', 'doping', 'meta']: - self.assertIn(q2, data) - - def test_seebeck(self): - q = 'seebeck' - with h5py.File('test.hdf5', 'w') as f: - g = f.create_group(q) - g['n'] = np.zeros((2, 2, 3, 3)) - f['temperature'] = [0, 1] - f['doping'] = [1, 2] - - data = load.boltztrap('test.hdf5', q) - for q2 in [q, 'temperature', 'doping', 'meta']: - self.assertIn(q2, data) - - def test_thermal_conductivity(self): - q = 'electronic_thermal_conductivity' - with h5py.File('test.hdf5', 'w') as f: - g = f.create_group(q) - g['n'] = np.zeros((2, 2, 3, 3)) - f['temperature'] = [0, 1] - f['doping'] = [1, 2] - - data = load.boltztrap('test.hdf5', q) - for q2 in [q, 'temperature', 'doping', 'meta']: - self.assertIn(q2, data) - -class Phono3pyTest(unittest.TestCase): - - def tearDown(self): - remove('test.hdf5') - - def test_frequency(self): - q = 'frequency' - with h5py.File('test.hdf5', 'w') as f: - f[q] = np.zeros((2, 3)) - f['temperature'] = np.array([0, 1]) - f['qpoint'] = np.array([0, 1]) - - data = load.phono3py('test.hdf5', q) - for q2 in [q, 'meta']: - self.assertIn(q2, data) - - def test_gamma(self): - q = 'gamma' - with h5py.File('test.hdf5', 'w') as f: - f[q] = np.zeros((2, 3, 3)) - f['temperature'] = np.array([0, 1]) - f['qpoint'] = np.array([0, 1]) - - data = load.phono3py('test.hdf5', q) - for q2 in [q, 'temperature', 'meta']: - self.assertIn(q2, data) - - def test_group_velocity(self): - q = 'group_velocity' - with h5py.File('test.hdf5', 'w') as f: - f[q] = np.zeros((2, 3, 3)) - f['temperature'] = np.array([0, 1]) - f['qpoint'] = np.array([0, 1]) - - data = load.phono3py('test.hdf5', q) - for q2 in [q, 'meta']: - self.assertIn(q2, data) - - def test_gv_by_gv(self): - q = 'gv_by_gv' - with h5py.File('test.hdf5', 'w') as f: - f[q] = np.zeros((2, 3, 6)) - f['temperature'] = np.array([0, 1]) - f['qpoint'] = np.array([0, 1]) - - data = load.phono3py('test.hdf5', q) - for q2 in [q, 'meta']: - self.assertIn(q2, data) - - def test_heat_capacity(self): - q = 'heat_capacity' - with h5py.File('test.hdf5', 'w') as f: - f[q] = np.zeros((2, 3, 3)) - f['temperature'] = np.array([0, 1]) - f['qpoint'] = np.array([0, 1]) - - data = load.phono3py('test.hdf5', q) - for q2 in [q, 'temperature', 'meta']: - self.assertIn(q2, data) - - def test_kappa(self): - q = 'kappa' - with h5py.File('test.hdf5', 'w') as f: - f[q] = np.zeros((2, 6)) - f['temperature'] = np.array([0, 1]) - f['qpoint'] = np.array([0, 1]) - - data = load.phono3py('test.hdf5', q) - for q2 in ['lattice_thermal_conductivity', 'temperature', 'meta']: - self.assertIn(q2, data) - - def test_mode_kappa(self): - q = 'mode_kappa' - with h5py.File('test.hdf5', 'w') as f: - f[q] = np.ones((2, 2, 3, 6)) - f['kappa'] = np.full((2, 6), 6) - f['weight'] = np.ones(2) - f['mesh'] = np.array([2, 1, 1]) - f['temperature'] = np.array([0, 1]) - f['qpoint'] = np.array([0, 1]) - - data = load.phono3py('test.hdf5', q) - for q2 in [q, 'temperature', 'meta']: - self.assertIn(q2, data) - - def test_old_mode_kappa(self): - # in old phono3py versions, mode_kappa is multiplied by the mesh - q = 'mode_kappa' - with h5py.File('test.hdf5', 'w') as f: - f[q] = np.ones((2, 2, 3, 6)) - f['kappa'] = np.full((2, 6), 3) - f['weight'] = np.ones(2) - f['mesh'] = np.array([2, 1, 1]) - f['temperature'] = np.array([0, 1]) - f['qpoint'] = np.array([0, 1]) - - data = load.phono3py('test.hdf5', q) - for q2 in [q, 'temperature', 'meta']: - self.assertIn(q2, data) - - def test_ph_ph_strength(self): - q = 'ave_pp' - with h5py.File('test.hdf5', 'w') as f: - f[q] = np.zeros((2, 3)) - f['temperature'] = np.array([0, 1]) - f['qpoint'] = np.array([0, 1]) - - data = load.phono3py('test.hdf5', q) - for q2 in ['ph_ph_strength', 'meta']: - self.assertIn(q2, data) - - def test_wideband(self): - q = 'wideband' - with h5py.File('test.hdf5', 'w') as f: - f['frequency'] = np.zeros((2, 3)) - f['gamma'] = np.zeros((2, 2, 3)) - f['temperature'] = np.array([0, 1]) - f['qpoint'] = np.array([0, 1]) - - data = load.phono3py('test.hdf5', q) - for q2 in ['frequency', 'gamma', 'temperature', 'qpoint', 'meta']: - self.assertIn(q2, data) - -class PhonopyDispersionTest(unittest.TestCase): - @patch.object(yaml, 'safe_load') - @patch("builtins.open", new_callable=mock_open) - def test_default(self, mock_opens, mock_yaml): - mock_data = MagicMock() - mock_yaml.return_value = mock_data - - data2 = load.phonopy_dispersion('mock') - mock_opens.assert_called_once() - mock_yaml.assert_called_once() - self.assertIn(call('distance'), - mock_data['phonon'][0].__getitem__.call_args_list) - - @patch.object(yaml, 'safe_load') - @patch("builtins.open", new_callable=mock_open) - def test_scale(self, mock_opens, mock_yaml): - mock_data = MagicMock() - mock_data2 = MagicMock() - mock_yaml.return_value = mock_data - - data2 = load.phonopy_dispersion('mock', mock_data2) - mock_opens.assert_called_once() - mock_yaml.assert_called_once() - self.assertIn(call('distance'), - mock_data['phonon'][0].__getitem__.call_args_list) - self.assertIn(call('tick_position'), - mock_data2.__getitem__.call_args_list) - -class PhonopyDoSTest(unittest.TestCase): - @patch.object(Poscar, 'from_file') - @patch.object(np, 'loadtxt') - def test_default(self, mock_load, mock_poscar): - mock_data = MagicMock() - mock_load.return_value = mock_data - mock_POSCAR = MagicMock() - mock_poscar.return_value = mock_POSCAR - - data2 = load.phonopy_dos('mock') - mock_load.assert_called_once() +"""Tests the tp.data.load module.""" + +import h5py +import json +import unittest +import numpy as np +import yaml +from os import remove +from pymatgen.io.vasp.inputs import Poscar +from unittest.mock import call, MagicMock, mock_open, patch +from tp.data import load + +class AmsetTest(unittest.TestCase): + @patch.object(json, 'load') + @patch("builtins.open", new_callable=mock_open) + def test_conductivity(self, mock_opens, mock_json): + q = 'conductivity' + data = {q: np.zeros((2, 2, 3, 3)), + 'temperatures': [0, 1], + 'doping': [1, 2]} + data[q][0,1,0,0] = 1 + mock_json.return_value = data + + data2 = load.amset('mock', q) + mock_opens.assert_called_once() + mock_json.assert_called_once() + for q2 in [q, 'temperature', 'doping', 'meta']: + self.assertIn(q2, data2) + self.assertEqual(data2[q][1,0,0,0], 1) + + @patch.object(json, 'load') + @patch("builtins.open", new_callable=mock_open) + def test_seebeck(self, mock_opens, mock_json): + q = 'seebeck' + data = {q: np.zeros((2, 2, 3, 3)), + 'temperatures': [0, 1], + 'doping': [1, 2]} + data[q][0,1,0,0] = 1 + mock_json.return_value = data + + data2 = load.amset('mock', q) + mock_opens.assert_called_once() + mock_json.assert_called_once() + for q2 in [q, 'temperature', 'doping', 'meta']: + self.assertIn(q2, data2) + self.assertEqual(data2[q][1,0,0,0], 1) + + @patch.object(json, 'load') + @patch("builtins.open", new_callable=mock_open) + def test_electronic_thermal_conductivity(self, mock_opens, mock_json): + q = 'electronic_thermal_conductivity' + data = {q: np.zeros((2, 2, 3, 3)), + 'temperatures': [0, 1], + 'doping': [1, 2]} + data[q][0,1,0,0] = 1 + mock_json.return_value = data + + data2 = load.amset('mock', q) + mock_opens.assert_called_once() + mock_json.assert_called_once() + for q2 in [q, 'temperature', 'doping', 'meta']: + self.assertIn(q2, data2) + self.assertEqual(data2[q][1,0,0,0], 1) + + @patch.object(json, 'load') + @patch("builtins.open", new_callable=mock_open) + def test_fermi_levels(self, mock_opens, mock_json): + aq = 'fermi_levels' + tq = 'fermi_level' + data = {aq: np.zeros((2, 2)), + 'temperatures': [0, 1], + 'doping': [1, 2]} + data[aq][0,1] = 1 + mock_json.return_value = data + + data2 = load.amset('mock', aq) + mock_opens.assert_called_once() + mock_json.assert_called_once() + for q2 in [tq, 'temperature', 'doping', 'meta']: + self.assertIn(q2, data2) + self.assertEqual(data2[tq][1,0], 1) + + @patch.object(json, 'load') + @patch("builtins.open", new_callable=mock_open) + def test_mobility(self, mock_opens, mock_json): + q = 'mobility' + data = {q: {'test': np.zeros((2, 2, 3, 3)), + 'overall': np.zeros((2, 2, 3, 3))}, + 'temperatures': [0, 1], + 'doping': [1, 2]} + data[q]['test'][0,1,0,0] = 1 + data[q]['overall'][0,1,0,0] = 1 + mock_json.return_value = data + + data2 = load.amset('mock', q) + mock_opens.assert_called_once() + mock_json.assert_called_once() + for q2 in [q, 'temperature', 'doping', 'meta']: + self.assertIn(q2, data2) + self.assertEqual(np.array(data2[q])[0,1,0,0,0], 1) + self.assertEqual(list(data2['stype']), ['test', 'Total']) + +class AmsetMeshTest(unittest.TestCase): + + def tearDown(self): + remove('test.hdf5') + + def test_scattering(self): + with h5py.File('test.hdf5', 'w') as f: + f['scattering_rates_up'] = np.zeros((1, 2, 2, 3, 1)) + f['scattering_rates_down'] = np.zeros((1, 2, 2, 3, 1)) + f['scattering_labels'] = ['test'.encode('ascii', 'ignore')] + f['temperatures'] = [0, 1] + f['doping'] = [1, 2] + f['ir_kpoints'] = [[1, 2, 3]] + f['scattering_rates_up'][0,0,1,0,0] = 1 + f['scattering_rates_down'][0,0,1,0,0] = 3 + + data = load.amset_mesh('test.hdf5', 'scattering_rates', spin='up') + for q2 in ['scattering_rates', 'temperature', 'doping', 'meta']: + self.assertIn(q2, data) + self.assertEqual(data['scattering_rates'][0,1,0,0,0], 1) + self.assertEqual(data['stype'], ['test', 'Total']) + + def test_spin(self): + with h5py.File('test.hdf5', 'w') as f: + f['scattering_rates_up'] = np.zeros((1, 2, 2, 3, 1)) + f['scattering_rates_down'] = np.zeros((1, 2, 2, 3, 1)) + f['scattering_labels'] = ['test'.encode('ascii', 'ignore')] + f['temperatures'] = [0, 1] + f['doping'] = [1, 2] + f['ir_kpoints'] = [[1, 2, 3]] + f['scattering_rates_up'][0,0,1,0,0] = 1 + f['scattering_rates_down'][0,0,1,0,0] = 3 + + data = load.amset_mesh('test.hdf5', 'scattering_rates', spin='avg') + for q2 in ['scattering_rates', 'temperature', 'doping', 'meta']: + self.assertIn(q2, data) + self.assertEqual(data['scattering_rates'][0,1,0,0,0], 2) + self.assertEqual(data['stype'], ['test', 'Total']) + +class BoltzTraPTest(unittest.TestCase): + + def tearDown(self): + remove('test.hdf5') + + def test_conductivity(self): + q = 'conductivity' + with h5py.File('test.hdf5', 'w') as f: + g = f.create_group(q) + g['n'] = np.zeros((2, 2, 3, 3)) + f['temperature'] = [0, 1] + f['doping'] = [1, 2] + + data = load.boltztrap('test.hdf5', q) + for q2 in [q, 'temperature', 'doping', 'meta']: + self.assertIn(q2, data) + + def test_effective_mass(self): + q = 'average_eff_mass' + with h5py.File('test.hdf5', 'w') as f: + g = f.create_group(q) + g['n'] = np.zeros((2, 2, 3, 3)) + f['temperature'] = [0, 1] + f['doping'] = [1, 2] + + data = load.boltztrap('test.hdf5', q) + for q2 in [q, 'temperature', 'doping', 'meta']: + self.assertIn(q2, data) + + def test_fermi_level(self): + q = 'fermi_level' + with h5py.File('test.hdf5', 'w') as f: + g = f.create_group(q) + g['n'] = np.zeros((2, 2, 3, 3)) + f['temperature'] = [0, 1] + f['doping'] = [1, 2] + + data = load.boltztrap('test.hdf5', q) + for q2 in [q, 'temperature', 'doping', 'meta']: + self.assertIn(q2, data) + + def test_power_factor(self): + q = 'power_factor' + with h5py.File('test.hdf5', 'w') as f: + g = f.create_group(q) + g['n'] = np.zeros((2, 2, 3, 3)) + f['temperature'] = [0, 1] + f['doping'] = [1, 2] + + data = load.boltztrap('test.hdf5', q) + for q2 in [q, 'temperature', 'doping', 'meta']: + self.assertIn(q2, data) + + def test_seebeck(self): + q = 'seebeck' + with h5py.File('test.hdf5', 'w') as f: + g = f.create_group(q) + g['n'] = np.zeros((2, 2, 3, 3)) + f['temperature'] = [0, 1] + f['doping'] = [1, 2] + + data = load.boltztrap('test.hdf5', q) + for q2 in [q, 'temperature', 'doping', 'meta']: + self.assertIn(q2, data) + + def test_thermal_conductivity(self): + q = 'electronic_thermal_conductivity' + with h5py.File('test.hdf5', 'w') as f: + g = f.create_group(q) + g['n'] = np.zeros((2, 2, 3, 3)) + f['temperature'] = [0, 1] + f['doping'] = [1, 2] + + data = load.boltztrap('test.hdf5', q) + for q2 in [q, 'temperature', 'doping', 'meta']: + self.assertIn(q2, data) + +class Phono3pyTest(unittest.TestCase): + + def tearDown(self): + remove('test.hdf5') + + def test_frequency(self): + q = 'frequency' + with h5py.File('test.hdf5', 'w') as f: + f[q] = np.zeros((2, 3)) + f['temperature'] = np.array([0, 1]) + f['qpoint'] = np.array([0, 1]) + + data = load.phono3py('test.hdf5', q) + for q2 in [q, 'meta']: + self.assertIn(q2, data) + + def test_gamma(self): + q = 'gamma' + with h5py.File('test.hdf5', 'w') as f: + f[q] = np.zeros((2, 3, 3)) + f['temperature'] = np.array([0, 1]) + f['qpoint'] = np.array([0, 1]) + + data = load.phono3py('test.hdf5', q) + for q2 in [q, 'temperature', 'meta']: + self.assertIn(q2, data) + + def test_group_velocity(self): + q = 'group_velocity' + with h5py.File('test.hdf5', 'w') as f: + f[q] = np.zeros((2, 3, 3)) + f['temperature'] = np.array([0, 1]) + f['qpoint'] = np.array([0, 1]) + + data = load.phono3py('test.hdf5', q) + for q2 in [q, 'meta']: + self.assertIn(q2, data) + + def test_gv_by_gv(self): + q = 'gv_by_gv' + with h5py.File('test.hdf5', 'w') as f: + f[q] = np.zeros((2, 3, 6)) + f['temperature'] = np.array([0, 1]) + f['qpoint'] = np.array([0, 1]) + + data = load.phono3py('test.hdf5', q) + for q2 in [q, 'meta']: + self.assertIn(q2, data) + + def test_heat_capacity(self): + q = 'heat_capacity' + with h5py.File('test.hdf5', 'w') as f: + f[q] = np.zeros((2, 3, 3)) + f['temperature'] = np.array([0, 1]) + f['qpoint'] = np.array([0, 1]) + + data = load.phono3py('test.hdf5', q) + for q2 in [q, 'temperature', 'meta']: + self.assertIn(q2, data) + + def test_kappa(self): + q = 'kappa' + with h5py.File('test.hdf5', 'w') as f: + f[q] = np.zeros((2, 6)) + f['temperature'] = np.array([0, 1]) + f['qpoint'] = np.array([0, 1]) + + data = load.phono3py('test.hdf5', q) + for q2 in ['lattice_thermal_conductivity', 'temperature', 'meta']: + self.assertIn(q2, data) + + def test_mode_kappa(self): + q = 'mode_kappa' + with h5py.File('test.hdf5', 'w') as f: + f[q] = np.ones((2, 2, 3, 6)) + f['kappa'] = np.full((2, 6), 6) + f['weight'] = np.ones(2) + f['mesh'] = np.array([2, 1, 1]) + f['temperature'] = np.array([0, 1]) + f['qpoint'] = np.array([0, 1]) + + data = load.phono3py('test.hdf5', q) + for q2 in [q, 'temperature', 'meta']: + self.assertIn(q2, data) + + def test_old_mode_kappa(self): + # in old phono3py versions, mode_kappa is multiplied by the mesh + q = 'mode_kappa' + with h5py.File('test.hdf5', 'w') as f: + f[q] = np.ones((2, 2, 3, 6)) + f['kappa'] = np.full((2, 6), 3) + f['weight'] = np.ones(2) + f['mesh'] = np.array([2, 1, 1]) + f['temperature'] = np.array([0, 1]) + f['qpoint'] = np.array([0, 1]) + + data = load.phono3py('test.hdf5', q) + for q2 in [q, 'temperature', 'meta']: + self.assertIn(q2, data) + + def test_ph_ph_strength(self): + q = 'ave_pp' + with h5py.File('test.hdf5', 'w') as f: + f[q] = np.zeros((2, 3)) + f['temperature'] = np.array([0, 1]) + f['qpoint'] = np.array([0, 1]) + + data = load.phono3py('test.hdf5', q) + for q2 in ['ph_ph_strength', 'meta']: + self.assertIn(q2, data) + + def test_wideband(self): + q = 'wideband' + with h5py.File('test.hdf5', 'w') as f: + f['frequency'] = np.zeros((2, 3)) + f['gamma'] = np.zeros((2, 2, 3)) + f['temperature'] = np.array([0, 1]) + f['qpoint'] = np.array([0, 1]) + + data = load.phono3py('test.hdf5', q) + for q2 in ['frequency', 'gamma', 'temperature', 'qpoint', 'meta']: + self.assertIn(q2, data) + +class PhonopyDispersionTest(unittest.TestCase): + @patch.object(yaml, 'safe_load') + @patch("builtins.open", new_callable=mock_open) + def test_default(self, mock_opens, mock_yaml): + mock_data = MagicMock() + mock_yaml.return_value = mock_data + + data2 = load.phonopy_dispersion('mock') + mock_opens.assert_called_once() + mock_yaml.assert_called_once() + self.assertIn(call('distance'), + mock_data['phonon'][0].__getitem__.call_args_list) + + @patch.object(yaml, 'safe_load') + @patch("builtins.open", new_callable=mock_open) + def test_scale(self, mock_opens, mock_yaml): + mock_data = MagicMock() + mock_data2 = MagicMock() + mock_yaml.return_value = mock_data + + data2 = load.phonopy_dispersion('mock', mock_data2) + mock_opens.assert_called_once() + mock_yaml.assert_called_once() + self.assertIn(call('distance'), + mock_data['phonon'][0].__getitem__.call_args_list) + self.assertIn(call('tick_position'), + mock_data2.__getitem__.call_args_list) + +class PhonopyDoSTest(unittest.TestCase): + @patch.object(Poscar, 'from_file') + @patch.object(np, 'loadtxt') + def test_default(self, mock_load, mock_poscar): + mock_data = MagicMock() + mock_load.return_value = mock_data + mock_POSCAR = MagicMock() + mock_poscar.return_value = mock_POSCAR + + data2 = load.phonopy_dos('mock') + mock_load.assert_called_once() mock_poscar.assert_called_once() \ No newline at end of file diff --git a/tests/test_data/test_resolve.py b/tests/test_data/test_utilities.py similarity index 82% rename from tests/test_data/test_resolve.py rename to tests/test_data/test_utilities.py index 3420ec9..abf4b9c 100644 --- a/tests/test_data/test_resolve.py +++ b/tests/test_data/test_utilities.py @@ -1,401 +1,400 @@ -"""Tests the tp.data.resolve module. - -This module tests whether the resolve function resolves the correct -array depth and temperature. For tests on the direction, see -test_data/test_aniso. -""" - -import unittest -import tp -from tp.data import resolve - -class ResolveTest(unittest.TestCase): - @classmethod - def setUpClass(cls): - cls.one = [1., 2., 3.] - cls.two = [[ 1., 2., 3.], - [11., 12., 13.], - [21., 22., 23.]] - cls.three = [[[ 1., 2., 3.]], - [[11., 12., 13.]], - [[21., 22., 23.]]] - cls.four = [[[[ 1., 2., 3.]]], - [[[11., 12., 13.]]], - [[[21., 22., 23.]]]] - cls.one_m = [[ 1., 2., 3.], [ 4., 5., 6.], [ 7., 8., 9.], - [11., 12., 13.], [14., 15., 16.], [17., 18., 19.], - [21., 22., 23.], [24., 25., 26.], [27., 28., 29.]] - cls.two_m = [[[ 1., 2., 3.], [ 4., 5., 6.], [ 7., 8., 9.]], - [[11., 12., 13.], [14., 15., 16.], [17., 18., 19.]], - [[21., 22., 23.], [24., 25., 26.], [27., 28., 29.]]] - cls.three_m = [[[[ 1., 2., 3.], [ 4., 5., 6.], [ 7., 8., 9.]]], - [[[11., 12., 13.], [14., 15., 16.], [17., 18., 19.]]], - [[[21., 22., 23.], [24., 25., 26.], [27., 28., 29.]]]] - cls.t = [10., 20., 30.] - - def test_average_eff_mass_direction(self): - q = 'average_eff_mass' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertTrue((d[q] == [[9.], [19.], [29.]]).all()) - - def test_average_eff_mass_temperature(self): - q = 'average_eff_mass' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertTrue((d[q] == [[11., 12., 13.], - [14., 15., 16.], - [17., 18., 19.]]).all()) - - def test_average_eff_mass_both(self): - q = 'average_eff_mass' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z', temperature=23.) - self.assertTrue((d[q] == 19.).all()) - - def test_conductivity_direction(self): - q = 'conductivity' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertTrue((d[q] == [[9.], [19.], [29.]]).all()) - - def test_conductivity_temperature(self): - q = 'conductivity' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertTrue((d[q] == [[11., 12., 13.], - [14., 15., 16.], - [17., 18., 19.]]).all()) - - def test_conductivity_both(self): - q = 'conductivity' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z', temperature=23.) - self.assertTrue((d[q] == 19.).all()) - - def test_electronic_thermal_conductivity_direction(self): - q = 'electronic_thermal_conductivity' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertTrue((d[q] == [[9.], [19.], [29.]]).all()) - - def test_electronic_thermal_conductivity_temperature(self): - q = 'electronic_thermal_conductivity' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertTrue((d[q] == [[11., 12., 13.], - [14., 15., 16.], - [17., 18., 19.]]).all()) - - def test_electronic_thermal_conductivity_both(self): - q = 'electronic_thermal_conductivity' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z', temperature=23.) - self.assertTrue((d[q] == 19.).all()) - - def test_fermi_level_direction(self): - q = 'fermi_level' - d = {q: self.two, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertEqual(d[q], self.two) - - def test_fermi_level_temperature(self): - q = 'fermi_level' - d = {q : self.two, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertTrue((d[q] == [11., 12., 13.]).all()) - - def test_gamma_direction(self): - q = 'gamma' - d = {q: self.three, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertEqual(d[q], self.three) - - def test_gamma_temperature(self): - q = 'gamma' - d = {q : self.three, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertTrue((d[q] == [11., 12., 13.]).all()) - - def test_group_velocity_direction(self): - q = 'group_velocity' - d = {q: self.three, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertTrue((d[q] == [[3.], [13.], [23.]]).all()) - - def test_group_velocity_temperature(self): - q = 'group_velocity' - d = {q: self.three, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertEqual(d[q], self.three) - - def test_gv_by_gv_direction(self): - q = 'gv_by_gv' - d = {q: self.three, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertTrue((d[q] == [[3.], [13.], [23.]]).all()) - - def test_gv_by_gv_temperature(self): - q = 'gv_by_gv' - d = {q: self.three, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertEqual(d[q], self.three) - - def test_heat_capacity_direction(self): - q = 'heat_capacity' - d = {q: self.three, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertEqual(d[q], self.three) - - def test_heat_capacity_temperature(self): - q = 'heat_capacity' - d = {q : self.three, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertTrue((d[q] == [11., 12., 13.]).all()) - - def test_lattice_thermal_conductivity_direction(self): - q = 'lattice_thermal_conductivity' - d = {q: self.two, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertTrue((d[q] == [3., 13., 23.]).all()) - - def test_lattice_thermal_conductivity_temperature(self): - q = 'lattice_thermal_conductivity' - d = {q : self.two, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertTrue((d[q] == [11., 12., 13.]).all()) - - def test_lattice_thermal_conductivity_both(self): - q = 'lattice_thermal_conductivity' - d = {q : self.two, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23., direction='z') - self.assertEqual(d[q], 13.) - - def test_lifeftime_direction(self): - q = 'lifetime' - d = {q: self.three, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertEqual(d[q], self.three) - - def test_lifetime_temperature(self): - q = 'lifetime' - d = {q : self.three, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertTrue((d[q] == [11., 12., 13.]).all()) - - def test_mean_free_path_direction(self): - q = 'mean_free_path' - d = {q: self.four, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertTrue((d[q] == [[[3.]], [[13.]], [[23.]]]).all()) - - def test_mean_free_path_temperature(self): - q = 'mean_free_path' - d = {q : self.four, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertTrue((d[q] == [11., 12., 13.]).all()) - - def test_mesh_direction(self): - q = 'mesh' - d = {q: self.one, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertEqual(d[q], 3) - - def test_mesh_temperature(self): - q = 'mesh' - d = {q: self.one, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertEqual(d[q], self.one) - - def test_mode_kappa_direction(self): - q = 'mode_kappa' - d = {q: self.four, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertTrue((d[q] == [[[3.]], [[13.]], [[23.]]]).all()) - - def test_mode_kappa_temperature(self): - q = 'mode_kappa' - d = {q : self.four, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertTrue((d[q] == [11., 12., 13.]).all()) - - def test_mode_kappa_both(self): - q = 'mode_kappa' - d = {q : self.four, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23., direction='z') - self.assertEqual(d[q], [13.]) - - def test_occupation_direction(self): - q = 'occupation' - d = {q: self.three, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertEqual(d[q], self.three) - - def test_occupation_temperature(self): - q = 'occupation' - d = {q : self.three, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertTrue((d[q] == [11., 12., 13.]).all()) - - def test_power_factor_direction(self): - q = 'power_factor' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertTrue((d[q] == [[9.], [19.], [29.]]).all()) - - def test_power_factor_temperature(self): - q = 'power_factor' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertTrue((d[q] == [[11., 12., 13.], - [14., 15., 16.], - [17., 18., 19.]]).all()) - - def test_power_factor_both(self): - q = 'power_factor' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z', temperature=23.) - self.assertTrue((d[q] == [19.]).all()) - - def test_qpoint_direction(self): - q = 'qpoint' - d = {q: self.two, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertTrue((d[q] == [3., 13., 23.]).all()) - - def test_qpoint_temperature(self): - q = 'qpoint' - d = {q: self.three, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertEqual(d[q], self.three) - - def test_seebeck_direction(self): - q = 'seebeck' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertTrue((d[q] == [[9.], [19.], [29.]]).all()) - - def test_seebeck_temperature(self): - q = 'seebeck' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertTrue((d[q] == [[11., 12., 13.], - [14., 15., 16.], - [17., 18., 19.]]).all()) - - def test_seebeck_both(self): - q = 'seebeck' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z', temperature=23.) - self.assertTrue((d[q] == 19.).all()) - - def test_zt_direction(self): - q = 'zt' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z') - self.assertTrue((d[q] == [[9.], [19.], [29.]]).all()) - - def test_zt_temperature(self): - q = 'zt' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, temperature=23.) - self.assertTrue((d[q] == [[11., 12., 13.], - [14., 15., 16.], - [17., 18., 19.]]).all()) - - def test_zt_both(self): - q = 'zt' - d = {q: self.three_m, - 'temperature': self.t, - 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} - d = resolve.resolve(d, q, direction='z', temperature=23.) - self.assertTrue((d[q] == 19.).all()) - -if __name__ == '__main__': +"""Tests the tp.data.utilities module. + +This module tests whether the resolve function resolves the correct +array depth and temperature. +""" + +import unittest +import tp +from tp.data import utilities + +class ResolveTest(unittest.TestCase): + @classmethod + def setUpClass(cls): + cls.one = [1., 2., 3.] + cls.two = [[ 1., 2., 3.], + [11., 12., 13.], + [21., 22., 23.]] + cls.three = [[[ 1., 2., 3.]], + [[11., 12., 13.]], + [[21., 22., 23.]]] + cls.four = [[[[ 1., 2., 3.]]], + [[[11., 12., 13.]]], + [[[21., 22., 23.]]]] + cls.one_m = [[ 1., 2., 3.], [ 4., 5., 6.], [ 7., 8., 9.], + [11., 12., 13.], [14., 15., 16.], [17., 18., 19.], + [21., 22., 23.], [24., 25., 26.], [27., 28., 29.]] + cls.two_m = [[[ 1., 2., 3.], [ 4., 5., 6.], [ 7., 8., 9.]], + [[11., 12., 13.], [14., 15., 16.], [17., 18., 19.]], + [[21., 22., 23.], [24., 25., 26.], [27., 28., 29.]]] + cls.three_m = [[[[ 1., 2., 3.], [ 4., 5., 6.], [ 7., 8., 9.]]], + [[[11., 12., 13.], [14., 15., 16.], [17., 18., 19.]]], + [[[21., 22., 23.], [24., 25., 26.], [27., 28., 29.]]]] + cls.t = [10., 20., 30.] + + def test_average_eff_mass_direction(self): + q = 'average_eff_mass' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertTrue((d[q] == [[9.], [19.], [29.]]).all()) + + def test_average_eff_mass_temperature(self): + q = 'average_eff_mass' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertTrue((d[q] == [[11., 12., 13.], + [14., 15., 16.], + [17., 18., 19.]]).all()) + + def test_average_eff_mass_both(self): + q = 'average_eff_mass' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z', temperature=23.) + self.assertTrue((d[q] == 19.).all()) + + def test_conductivity_direction(self): + q = 'conductivity' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertTrue((d[q] == [[9.], [19.], [29.]]).all()) + + def test_conductivity_temperature(self): + q = 'conductivity' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertTrue((d[q] == [[11., 12., 13.], + [14., 15., 16.], + [17., 18., 19.]]).all()) + + def test_conductivity_both(self): + q = 'conductivity' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z', temperature=23.) + self.assertTrue((d[q] == 19.).all()) + + def test_electronic_thermal_conductivity_direction(self): + q = 'electronic_thermal_conductivity' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertTrue((d[q] == [[9.], [19.], [29.]]).all()) + + def test_electronic_thermal_conductivity_temperature(self): + q = 'electronic_thermal_conductivity' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertTrue((d[q] == [[11., 12., 13.], + [14., 15., 16.], + [17., 18., 19.]]).all()) + + def test_electronic_thermal_conductivity_both(self): + q = 'electronic_thermal_conductivity' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z', temperature=23.) + self.assertTrue((d[q] == 19.).all()) + + def test_fermi_level_direction(self): + q = 'fermi_level' + d = {q: self.two, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertEqual(d[q], self.two) + + def test_fermi_level_temperature(self): + q = 'fermi_level' + d = {q : self.two, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertTrue((d[q] == [11., 12., 13.]).all()) + + def test_gamma_direction(self): + q = 'gamma' + d = {q: self.three, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertEqual(d[q], self.three) + + def test_gamma_temperature(self): + q = 'gamma' + d = {q : self.three, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertTrue((d[q] == [11., 12., 13.]).all()) + + def test_group_velocity_direction(self): + q = 'group_velocity' + d = {q: self.three, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertTrue((d[q] == [[3.], [13.], [23.]]).all()) + + def test_group_velocity_temperature(self): + q = 'group_velocity' + d = {q: self.three, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertEqual(d[q], self.three) + + def test_gv_by_gv_direction(self): + q = 'gv_by_gv' + d = {q: self.three, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertTrue((d[q] == [[3.], [13.], [23.]]).all()) + + def test_gv_by_gv_temperature(self): + q = 'gv_by_gv' + d = {q: self.three, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertEqual(d[q], self.three) + + def test_heat_capacity_direction(self): + q = 'heat_capacity' + d = {q: self.three, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertEqual(d[q], self.three) + + def test_heat_capacity_temperature(self): + q = 'heat_capacity' + d = {q : self.three, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertTrue((d[q] == [11., 12., 13.]).all()) + + def test_lattice_thermal_conductivity_direction(self): + q = 'lattice_thermal_conductivity' + d = {q: self.two, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertTrue((d[q] == [3., 13., 23.]).all()) + + def test_lattice_thermal_conductivity_temperature(self): + q = 'lattice_thermal_conductivity' + d = {q : self.two, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertTrue((d[q] == [11., 12., 13.]).all()) + + def test_lattice_thermal_conductivity_both(self): + q = 'lattice_thermal_conductivity' + d = {q : self.two, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23., direction='z') + self.assertEqual(d[q], 13.) + + def test_lifeftime_direction(self): + q = 'lifetime' + d = {q: self.three, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertEqual(d[q], self.three) + + def test_lifetime_temperature(self): + q = 'lifetime' + d = {q : self.three, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertTrue((d[q] == [11., 12., 13.]).all()) + + def test_mean_free_path_direction(self): + q = 'mean_free_path' + d = {q: self.four, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertTrue((d[q] == [[[3.]], [[13.]], [[23.]]]).all()) + + def test_mean_free_path_temperature(self): + q = 'mean_free_path' + d = {q : self.four, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertTrue((d[q] == [11., 12., 13.]).all()) + + def test_mesh_direction(self): + q = 'mesh' + d = {q: self.one, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertEqual(d[q], 3) + + def test_mesh_temperature(self): + q = 'mesh' + d = {q: self.one, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertEqual(d[q], self.one) + + def test_mode_kappa_direction(self): + q = 'mode_kappa' + d = {q: self.four, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertTrue((d[q] == [[[3.]], [[13.]], [[23.]]]).all()) + + def test_mode_kappa_temperature(self): + q = 'mode_kappa' + d = {q : self.four, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertTrue((d[q] == [11., 12., 13.]).all()) + + def test_mode_kappa_both(self): + q = 'mode_kappa' + d = {q : self.four, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23., direction='z') + self.assertEqual(d[q], [13.]) + + def test_occupation_direction(self): + q = 'occupation' + d = {q: self.three, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertEqual(d[q], self.three) + + def test_occupation_temperature(self): + q = 'occupation' + d = {q : self.three, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertTrue((d[q] == [11., 12., 13.]).all()) + + def test_power_factor_direction(self): + q = 'power_factor' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertTrue((d[q] == [[9.], [19.], [29.]]).all()) + + def test_power_factor_temperature(self): + q = 'power_factor' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertTrue((d[q] == [[11., 12., 13.], + [14., 15., 16.], + [17., 18., 19.]]).all()) + + def test_power_factor_both(self): + q = 'power_factor' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z', temperature=23.) + self.assertTrue((d[q] == [19.]).all()) + + def test_qpoint_direction(self): + q = 'qpoint' + d = {q: self.two, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertTrue((d[q] == [3., 13., 23.]).all()) + + def test_qpoint_temperature(self): + q = 'qpoint' + d = {q: self.three, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertEqual(d[q], self.three) + + def test_seebeck_direction(self): + q = 'seebeck' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertTrue((d[q] == [[9.], [19.], [29.]]).all()) + + def test_seebeck_temperature(self): + q = 'seebeck' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertTrue((d[q] == [[11., 12., 13.], + [14., 15., 16.], + [17., 18., 19.]]).all()) + + def test_seebeck_both(self): + q = 'seebeck' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z', temperature=23.) + self.assertTrue((d[q] == 19.).all()) + + def test_zt_direction(self): + q = 'zt' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z') + self.assertTrue((d[q] == [[9.], [19.], [29.]]).all()) + + def test_zt_temperature(self): + q = 'zt' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, temperature=23.) + self.assertTrue((d[q] == [[11., 12., 13.], + [14., 15., 16.], + [17., 18., 19.]]).all()) + + def test_zt_both(self): + q = 'zt' + d = {q: self.three_m, + 'temperature': self.t, + 'meta': {'dimensions': {q: tp.settings.dimensions()[q]}}} + d = utilities.resolve(d, q, direction='z', temperature=23.) + self.assertTrue((d[q] == 19.).all()) + +if __name__ == '__main__': unittest.main() \ No newline at end of file diff --git a/tests/test_plot/test_colour.py b/tests/test_plot/test_colour.py index a106aac..a60c0f4 100644 --- a/tests/test_plot/test_colour.py +++ b/tests/test_plot/test_colour.py @@ -1,33 +1,33 @@ -"""Tests the tp.plot.colour module.""" - -import unittest -from tp.plot import colour -import matplotlib - -class LinearTest(unittest.TestCase): - def test_is_colourmap(self): - cmap = colour.linear('#ff0000') - self.assertIsInstance(cmap, matplotlib.colors.ListedColormap) - - def test_midpoint_colour(self): - c = colour.linear('#000000')(0.5) - cround = [round(c[0], 2), round(c[1], 2), round(c[2], 2)] - self.assertEqual(cround, [0.5, 0.5, 0.5]) - -class ElbowTest(unittest.TestCase): - def test_is_colourmap(self): - cmap = colour.elbow('#ff0000') - self.assertIsInstance(cmap, matplotlib.colors.ListedColormap) - -class HighlightTest(unittest.TestCase): - def test_is_colourmap(self): - cmap = colour.highlight(matplotlib.pyplot.get_cmap('viridis'), 'red') - self.assertIsInstance(cmap, matplotlib.colors.ListedColormap) - -class SkeltonTest(unittest.TestCase): - def test_is_colourmap(self): - c = colour.skelton() - self.assertIsInstance(c, matplotlib.colors.ListedColormap) - -if __name__ == '__main__': +"""Tests the tp.plot.colour module.""" + +import unittest +from tp.plot import colour +import matplotlib + +class LinearTest(unittest.TestCase): + def test_is_colourmap(self): + cmap = colour.linear('#ff0000') + self.assertIsInstance(cmap, matplotlib.colors.ListedColormap) + + def test_midpoint_colour(self): + c = colour.linear('#000000')(0.5) + cround = [round(c[0], 2), round(c[1], 2), round(c[2], 2)] + self.assertEqual(cround, [0.5, 0.5, 0.5]) + +class ElbowTest(unittest.TestCase): + def test_is_colourmap(self): + cmap = colour.elbow('#ff0000') + self.assertIsInstance(cmap, matplotlib.colors.ListedColormap) + +class HighlightTest(unittest.TestCase): + def test_is_colourmap(self): + cmap = colour.highlight(matplotlib.pyplot.get_cmap('viridis'), 'red') + self.assertIsInstance(cmap, matplotlib.colors.ListedColormap) + +class SkeltonTest(unittest.TestCase): + def test_is_colourmap(self): + c = colour.skelton() + self.assertIsInstance(c, matplotlib.colors.ListedColormap) + +if __name__ == '__main__': unittest.main() \ No newline at end of file diff --git a/tests/test_plot/test_frequency.py b/tests/test_plot/test_frequency.py index dc7e11e..bd5d663 100644 --- a/tests/test_plot/test_frequency.py +++ b/tests/test_plot/test_frequency.py @@ -1,404 +1,404 @@ -"""Tests the tp.plot.frequency module.""" - -import numpy as np -import unittest -import tp -from unittest.mock import Mock, patch -from tp.plot import frequency -import matplotlib.pyplot as plt - -class DosTest(unittest.TestCase): - def setUp(self): - self.data = {'frequency': [0, 1], - 'A': [0, 1], - 'B': [0, 1], - 'total': [0, 2], - 'meta': {}} - self.colour = {'A': '#ff0000', - 'B': '#00ff0080', - 'total': '#000000'} - self.ax = Mock() - - def test_default(self): - frequency.add_dos(self.ax, self.data, colour=self.colour, total=False, - main=True, scale=False, fill=False, line=True, - invert=False) - - self.assertEqual(self.ax.plot.call_count, 2) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_called_once() - - def test_fill(self): - frequency.add_dos(self.ax, self.data, colour=self.colour, total=False, - main=True, scale=False, fill=True, line=True, - invert=False) - - self.assertEqual(self.ax.fill_between.call_count, 2) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_called_once() - - def test_not_main(self): - frequency.add_dos(self.ax, self.data, colour=self.colour, total=False, - main=False, scale=False, fill=False, line=True, - invert=False) - - self.assertEqual(self.ax.plot.call_count, 2) - self.ax.set_xlabel.assert_not_called() - self.ax.set_ylabel.assert_not_called() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_not_called() - - def test_total(self): - frequency.add_dos(self.ax, self.data, colour=self.colour, total=True, - main=True, scale=False, fill=False, line=True, - invert=False) - - self.assertEqual(self.ax.plot.call_count, 3) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_called_once() - - def test_invert(self): - frequency.add_dos(self.ax, self.data, colour=self.colour, total=False, - main=True, scale=False, fill=False, line=True, - invert=True) - - self.assertEqual(self.ax.plot.call_count, 2) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_not_called() - self.ax.tick_params.assert_called_once() - self.ax.set_xlim.assert_called_once() - self.ax.set_ylim.assert_not_called() - - @patch.object(np, 'log10') - def test_linear_scale(self, mock_log10): - mock_log10.side_effect = np.log10 - self.ax.get_ylim.return_value = [0, 1] - self.ax.get_yaxis().get_scale.return_value = 'linear' - self.ax.reset_mock() - - frequency.add_dos(self.ax, self.data, colour=self.colour, total=False, - main=False, scale=True, fill=False, line=True, - invert=False) - - self.assertEqual(self.ax.plot.call_count, 2) - self.ax.set_xlabel.assert_not_called() - self.ax.set_ylabel.assert_not_called() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_not_called() - self.ax.get_xlim.assert_called_once() - self.ax.get_ylim.assert_called_once() - self.ax.get_xaxis().get_scale.assert_called_once() - self.ax.get_yaxis().get_scale.assert_called_once() - mock_log10.assert_not_called() - - @patch.object(np, 'log10') - def test_log_scale(self, mock_log10): - mock_log10.return_value = [0, 1] - self.ax.get_ylim.return_value = [1, 10] - self.ax.get_yaxis().get_scale.return_value = 'log' - self.ax.reset_mock() - - frequency.add_dos(self.ax, self.data, colour=self.colour, total=False, - main=False, scale=True, fill=False, line=True, - invert=False) - - self.assertEqual(self.ax.plot.call_count, 2) - self.ax.set_xlabel.assert_not_called() - self.ax.set_ylabel.assert_not_called() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_not_called() - self.ax.get_xlim.assert_called_once() - self.ax.get_ylim.assert_called_once() - self.ax.get_xaxis().get_scale.assert_called_once() - self.ax.get_yaxis().get_scale.assert_called_once() - mock_log10.assert_called_once() - -class CumKappaTest(unittest.TestCase): - def setUp(self): - self.data = {'frequency': [0, 1], - 'mode_kappa': [0, 2], - 'temperature': [0], - 'meta': {'temperature': 0}} - self.ax = Mock() - - @patch.object(tp.data.resolve, 'resolve') - def test_default(self, mock_resolve): - mock_resolve.return_value = self.data - - frequency.add_cum_kappa(self.ax, self.data, direction='x', main=True, - scale=False, fill=False, invert=False) - - self.ax.plot.assert_called_once() - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 1) - self.ax.set_ylim.assert_called_once_with(0, 2) - mock_resolve.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - def test_fill(self, mock_resolve): - mock_resolve.return_value = self.data - - frequency.add_cum_kappa(self.ax, self.data, direction='x', main=True, - scale=False, fill=True, invert=False) - - self.ax.fill_between.assert_called_once() - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 1) - self.ax.set_ylim.assert_called_once_with(0, 2) - mock_resolve.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - def test_not_main(self, mock_resolve): - mock_resolve.return_value = self.data - - frequency.add_cum_kappa(self.ax, self.data, direction='x', main=False, - scale=False, fill=False, invert=False) - - self.ax.plot.assert_called_once() - self.ax.set_xlabel.assert_not_called() - self.ax.set_ylabel.assert_not_called() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_not_called() - mock_resolve.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - def test_invert(self, mock_resolve): - mock_resolve.return_value = self.data - - frequency.add_cum_kappa(self.ax, self.data, direction='x', main=True, - scale=False, fill=False, invert=True) - - self.ax.plot.assert_called_once() - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_not_called() - self.ax.tick_params.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 2) - self.ax.set_ylim.assert_called_once_with(0, 1) - mock_resolve.assert_called_once() - - @patch.object(np, 'log10') - @patch.object(tp.data.resolve, 'resolve') - def test_linear_scale(self, mock_resolve, mock_log10): - mock_resolve.return_value = self.data - mock_log10.side_effect = np.log10 - self.ax.get_ylim.return_value = [0, 1] - self.ax.get_yaxis().get_scale.return_value = 'linear' - self.ax.reset_mock() - - frequency.add_cum_kappa(self.ax, self.data, direction='x', main=False, - scale=True, fill=False, invert=False) - - - self.ax.plot.assert_called_once() - self.ax.set_xlabel.assert_not_called() - self.ax.set_ylabel.assert_not_called() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_not_called() - self.ax.get_xlim.assert_called_once() - self.ax.get_ylim.assert_called_once() - self.ax.get_xaxis().get_scale.assert_called_once() - self.ax.get_yaxis().get_scale.assert_called_once() - mock_log10.assert_not_called() - - @patch.object(np, 'log10') - @patch.object(tp.data.resolve, 'resolve') - def test_log_scale(self, mock_resolve, mock_log10): - mock_resolve.return_value = self.data - mock_log10.return_value = [0, 1] - self.ax.get_ylim.return_value = [1, 10] - self.ax.get_yaxis().get_scale.return_value = 'log' - self.ax.reset_mock() - - frequency.add_cum_kappa(self.ax, self.data, direction='x', main=False, - scale=True, fill=False, invert=False) - - self.ax.plot.assert_called_once() - self.ax.set_xlabel.assert_not_called() - self.ax.set_ylabel.assert_not_called() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_not_called() - self.ax.get_xlim.assert_called_once() - self.ax.get_ylim.assert_called_once() - self.ax.get_xaxis().get_scale.assert_called_once() - self.ax.get_yaxis().get_scale.assert_called_once() - mock_log10.assert_called_once() - -class WaterfallTest(unittest.TestCase): - def setUp(self): - self.data = {'frequency': [range(1000)], - 'mode_kappa': [range(1000)], - 'temperature': [0], - 'meta': {}} - self.ax = Mock() - - @patch.object(tp.data.resolve, 'resolve') - def test_default(self, mock_resolve): - mock_resolve.return_value = self.data - - frequency.add_waterfall(self.ax, self.data, 'mode_kappa', - direction='x', main=True, invert=False) - - self.assertEqual(self.ax.scatter.call_count, 2) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 999) - self.ax.set_ylim.assert_called_once_with(11, 999) - self.assertEqual(mock_resolve.call_count, 2) - - @patch.object(tp.data.resolve, 'resolve') - def test_not_main(self, mock_resolve): - mock_resolve.return_value = self.data - - frequency.add_waterfall(self.ax, self.data, 'mode_kappa', - direction='x', main=False, invert=False) - - self.ax.scatter.assert_called_once() - self.ax.set_xlabel.assert_not_called() - self.ax.set_ylabel.assert_not_called() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_not_called() - mock_resolve.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - def test_invert(self, mock_resolve): - mock_resolve.return_value = self.data - - frequency.add_waterfall(self.ax, self.data, 'mode_kappa', - direction='x', main=True, invert=True) - - self.assertEqual(self.ax.scatter.call_count, 2) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_not_called() - self.ax.tick_params.assert_called_once() - self.ax.set_xlim.assert_called_once_with(11, 999) - self.ax.set_ylim.assert_called_once_with(0, 999) - self.assertEqual(mock_resolve.call_count, 2) - -class DensityTest(unittest.TestCase): - def setUp(self): - self.data = {'frequency': [range(1000)], - 'lifetime': [list(range(1000))], - 'temperature': [0], - 'meta': {}} - self.data['lifetime'][0][500] = self.data['lifetime'][0][501] - self.ax = Mock() - - @patch.object(tp.data.resolve, 'resolve') - def test_default(self, mock_resolve): - mock_resolve.return_value = self.data - - frequency.add_density(self.ax, self.data, 'lifetime', - main=True, invert=False) - - self.assertEqual(self.ax.scatter.call_count, 2) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 999) - self.ax.set_ylim.assert_called_once_with(11, 999) - self.assertEqual(mock_resolve.call_count, 2) - - @patch.object(tp.data.resolve, 'resolve') - def test_not_main(self, mock_resolve): - mock_resolve.return_value = self.data - - frequency.add_density(self.ax, self.data, 'lifetime', - main=False, invert=False) - - self.ax.scatter.assert_called_once() - self.ax.set_xlabel.assert_not_called() - self.ax.set_ylabel.assert_not_called() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_not_called() - mock_resolve.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - def test_invert(self, mock_resolve): - mock_resolve.return_value = self.data - - frequency.add_density(self.ax, self.data, 'lifetime', - main=True, invert=True) - - self.assertEqual(self.ax.scatter.call_count, 2) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_not_called() - self.ax.tick_params.assert_called_once() - self.ax.set_xlim.assert_called_once_with(11, 999) - self.ax.set_ylim.assert_called_once_with(0, 999) - self.assertEqual(mock_resolve.call_count, 2) - -class ProjectedWaterfallTest(unittest.TestCase): - def setUp(self): - self.data = {'frequency': [range(1000)], - 'mode_kappa': [[[[[range(1000)]]]]], - 'temperature': [0], - 'meta': {}} - self.ax = Mock() - - @patch.object(tp.data.resolve, 'resolve') - @patch.object(plt, 'colorbar') - def test_default(self, mock_colourbar, mock_resolve): - mock_colourbar().ax.yaxis.get_scale.return_value = 'log' - mock_colourbar.reset_mock() - mock_resolve.return_value = self.data - - frequency.add_projected_waterfall(self.ax, self.data, 'mode_kappa', - 'mode_kappa', direction='x', - main=True, invert=False) - - self.assertEqual(self.ax.scatter.call_count, 2) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 999) - self.ax.set_ylim.assert_called_once_with(11, 999) - mock_colourbar.assert_called_once() - self.assertEqual(mock_resolve.call_count, 2) - - @patch.object(tp.data.resolve, 'resolve') - @patch.object(plt, 'colorbar') - def test_not_main(self, mock_colourbar, mock_resolve): - mock_colourbar().ax.yaxis.get_scale.return_value = 'log' - mock_colourbar.reset_mock() - mock_resolve.return_value = self.data - - frequency.add_projected_waterfall(self.ax, self.data, 'mode_kappa', - 'mode_kappa', direction='x', - main=False, invert=False) - - self.ax.scatter.assert_called_once() - self.ax.set_xlabel.assert_not_called() - self.ax.set_ylabel.assert_not_called() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_not_called() - mock_colourbar.assert_called_once() - mock_resolve.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - @patch.object(plt, 'colorbar') - def test_invert(self, mock_colourbar, mock_resolve): - mock_colourbar().ax.yaxis.get_scale.return_value = 'log' - mock_colourbar.reset_mock() - mock_resolve.return_value = self.data - - frequency.add_projected_waterfall(self.ax, self.data, 'mode_kappa', - 'mode_kappa', direction='x', - main=True, invert=True) - - self.assertEqual(self.ax.scatter.call_count, 2) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_not_called() - self.ax.tick_params.assert_called_once() - self.ax.set_xlim.assert_called_once_with(11, 999) - self.ax.set_ylim.assert_called_once_with(0, 999) - mock_colourbar.assert_called_once() - self.assertEqual(mock_resolve.call_count, 2) - -if __name__ == '__main__': +"""Tests the tp.plot.frequency module.""" + +import numpy as np +import unittest +import tp +from unittest.mock import Mock, patch +from tp.plot import frequency +import matplotlib.pyplot as plt + +class DosTest(unittest.TestCase): + def setUp(self): + self.data = {'frequency': [0, 1], + 'A': [0, 1], + 'B': [0, 1], + 'total': [0, 2], + 'meta': {}} + self.colour = {'A': '#ff0000', + 'B': '#00ff0080', + 'total': '#000000'} + self.ax = Mock() + + def test_default(self): + frequency.add_dos(self.ax, self.data, colour=self.colour, total=False, + main=True, scale=False, fill=False, line=True, + invert=False) + + self.assertEqual(self.ax.plot.call_count, 2) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.assertEqual(self.ax.set_xlim.call_count, 2) + self.ax.set_ylim.assert_called_once() + + def test_fill(self): + frequency.add_dos(self.ax, self.data, colour=self.colour, total=False, + main=True, scale=False, fill=True, line=True, + invert=False) + + self.assertEqual(self.ax.fill_between.call_count, 2) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.assertEqual(self.ax.set_xlim.call_count, 2) + self.ax.set_ylim.assert_called_once() + + def test_not_main(self): + frequency.add_dos(self.ax, self.data, colour=self.colour, total=False, + main=False, scale=False, fill=False, line=True, + invert=False) + + self.assertEqual(self.ax.plot.call_count, 2) + self.ax.set_xlabel.assert_not_called() + self.ax.set_ylabel.assert_not_called() + self.ax.set_xlim.assert_not_called() + self.ax.set_ylim.assert_not_called() + + def test_total(self): + frequency.add_dos(self.ax, self.data, colour=self.colour, total=True, + main=True, scale=False, fill=False, line=True, + invert=False) + + self.assertEqual(self.ax.plot.call_count, 3) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.assertEqual(self.ax.set_xlim.call_count, 2) + self.ax.set_ylim.assert_called_once() + + def test_invert(self): + frequency.add_dos(self.ax, self.data, colour=self.colour, total=False, + main=True, scale=False, fill=False, line=True, + invert=True) + + self.assertEqual(self.ax.plot.call_count, 2) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_not_called() + self.ax.tick_params.assert_called_once() + self.ax.set_xlim.assert_called_once() + self.assertEqual(self.ax.set_ylim.call_count, 2) + + @patch.object(np, 'log10') + def test_linear_scale(self, mock_log10): + mock_log10.side_effect = np.log10 + self.ax.get_ylim.return_value = [0, 1] + self.ax.get_yaxis().get_scale.return_value = 'linear' + self.ax.reset_mock() + + frequency.add_dos(self.ax, self.data, colour=self.colour, total=False, + main=False, scale=True, fill=False, line=True, + invert=False) + + self.assertEqual(self.ax.plot.call_count, 2) + self.ax.set_xlabel.assert_not_called() + self.ax.set_ylabel.assert_not_called() + self.ax.set_xlim.assert_not_called() + self.ax.set_ylim.assert_not_called() + self.ax.get_xlim.assert_called_once() + self.ax.get_ylim.assert_called_once() + self.ax.get_xaxis().get_scale.assert_called_once() + self.ax.get_yaxis().get_scale.assert_called_once() + mock_log10.assert_not_called() + + @patch.object(np, 'log10') + def test_log_scale(self, mock_log10): + mock_log10.return_value = [0, 1] + self.ax.get_ylim.return_value = [1, 10] + self.ax.get_yaxis().get_scale.return_value = 'log' + self.ax.reset_mock() + + frequency.add_dos(self.ax, self.data, colour=self.colour, total=False, + main=False, scale=True, fill=False, line=True, + invert=False) + + self.assertEqual(self.ax.plot.call_count, 2) + self.ax.set_xlabel.assert_not_called() + self.ax.set_ylabel.assert_not_called() + self.ax.set_xlim.assert_not_called() + self.ax.set_ylim.assert_not_called() + self.ax.get_xlim.assert_called_once() + self.ax.get_ylim.assert_called_once() + self.ax.get_xaxis().get_scale.assert_called_once() + self.ax.get_yaxis().get_scale.assert_called_once() + mock_log10.assert_called_once() + +class CumKappaTest(unittest.TestCase): + def setUp(self): + self.data = {'frequency': [0, 1], + 'mode_kappa': [0, 2], + 'temperature': [0], + 'meta': {'temperature': 0}} + self.ax = Mock() + + @patch.object(tp.data.utilities, 'resolve') + def test_default(self, mock_resolve): + mock_resolve.return_value = self.data + + frequency.add_cum_kappa(self.ax, self.data, direction='x', main=True, + scale=False, fill=False, invert=False) + + self.ax.plot.assert_called_once() + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 1) + self.ax.set_ylim.assert_called_once_with(0, 2) + mock_resolve.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + def test_fill(self, mock_resolve): + mock_resolve.return_value = self.data + + frequency.add_cum_kappa(self.ax, self.data, direction='x', main=True, + scale=False, fill=True, invert=False) + + self.ax.fill_between.assert_called_once() + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 1) + self.ax.set_ylim.assert_called_once_with(0, 2) + mock_resolve.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + def test_not_main(self, mock_resolve): + mock_resolve.return_value = self.data + + frequency.add_cum_kappa(self.ax, self.data, direction='x', main=False, + scale=False, fill=False, invert=False) + + self.ax.plot.assert_called_once() + self.ax.set_xlabel.assert_not_called() + self.ax.set_ylabel.assert_not_called() + self.ax.set_xlim.assert_not_called() + self.ax.set_ylim.assert_not_called() + mock_resolve.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + def test_invert(self, mock_resolve): + mock_resolve.return_value = self.data + + frequency.add_cum_kappa(self.ax, self.data, direction='x', main=True, + scale=False, fill=False, invert=True) + + self.ax.plot.assert_called_once() + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_not_called() + self.ax.tick_params.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 2) + self.ax.set_ylim.assert_called_once_with(0, 1) + mock_resolve.assert_called_once() + + @patch.object(np, 'log10') + @patch.object(tp.data.utilities, 'resolve') + def test_linear_scale(self, mock_resolve, mock_log10): + mock_resolve.return_value = self.data + mock_log10.side_effect = np.log10 + self.ax.get_ylim.return_value = [0, 1] + self.ax.get_yaxis().get_scale.return_value = 'linear' + self.ax.reset_mock() + + frequency.add_cum_kappa(self.ax, self.data, direction='x', main=False, + scale=True, fill=False, invert=False) + + + self.ax.plot.assert_called_once() + self.ax.set_xlabel.assert_not_called() + self.ax.set_ylabel.assert_not_called() + self.ax.set_xlim.assert_not_called() + self.ax.set_ylim.assert_not_called() + self.ax.get_xlim.assert_called_once() + self.ax.get_ylim.assert_called_once() + self.ax.get_xaxis().get_scale.assert_called_once() + self.ax.get_yaxis().get_scale.assert_called_once() + mock_log10.assert_not_called() + + @patch.object(np, 'log10') + @patch.object(tp.data.utilities, 'resolve') + def test_log_scale(self, mock_resolve, mock_log10): + mock_resolve.return_value = self.data + mock_log10.return_value = [0, 1] + self.ax.get_ylim.return_value = [1, 10] + self.ax.get_yaxis().get_scale.return_value = 'log' + self.ax.reset_mock() + + frequency.add_cum_kappa(self.ax, self.data, direction='x', main=False, + scale=True, fill=False, invert=False) + + self.ax.plot.assert_called_once() + self.ax.set_xlabel.assert_not_called() + self.ax.set_ylabel.assert_not_called() + self.ax.set_xlim.assert_not_called() + self.ax.set_ylim.assert_not_called() + self.ax.get_xlim.assert_called_once() + self.ax.get_ylim.assert_called_once() + self.ax.get_xaxis().get_scale.assert_called_once() + self.ax.get_yaxis().get_scale.assert_called_once() + mock_log10.assert_called_once() + +class WaterfallTest(unittest.TestCase): + def setUp(self): + self.data = {'frequency': [range(1000)], + 'mode_kappa': [range(1000)], + 'temperature': [0], + 'meta': {}} + self.ax = Mock() + + @patch.object(tp.data.utilities, 'resolve') + def test_default(self, mock_resolve): + mock_resolve.return_value = self.data + + frequency.add_waterfall(self.ax, self.data, 'mode_kappa', + direction='x', main=True, invert=False) + + self.assertEqual(self.ax.scatter.call_count, 2) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 999) + self.ax.set_ylim.assert_called_once_with(11, 999) + self.assertEqual(mock_resolve.call_count, 2) + + @patch.object(tp.data.utilities, 'resolve') + def test_not_main(self, mock_resolve): + mock_resolve.return_value = self.data + + frequency.add_waterfall(self.ax, self.data, 'mode_kappa', + direction='x', main=False, invert=False) + + self.ax.scatter.assert_called_once() + self.ax.set_xlabel.assert_not_called() + self.ax.set_ylabel.assert_not_called() + self.ax.set_xlim.assert_not_called() + self.ax.set_ylim.assert_not_called() + mock_resolve.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + def test_invert(self, mock_resolve): + mock_resolve.return_value = self.data + + frequency.add_waterfall(self.ax, self.data, 'mode_kappa', + direction='x', main=True, invert=True) + + self.assertEqual(self.ax.scatter.call_count, 2) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_not_called() + self.ax.tick_params.assert_called_once() + self.ax.set_xlim.assert_called_once_with(11, 999) + self.ax.set_ylim.assert_called_once_with(0, 999) + self.assertEqual(mock_resolve.call_count, 2) + +class DensityTest(unittest.TestCase): + def setUp(self): + self.data = {'frequency': [range(1000)], + 'lifetime': [list(range(1000))], + 'temperature': [0], + 'meta': {}} + self.data['lifetime'][0][500] = self.data['lifetime'][0][501] + self.ax = Mock() + + @patch.object(tp.data.utilities, 'resolve') + def test_default(self, mock_resolve): + mock_resolve.return_value = self.data + + frequency.add_density(self.ax, self.data, 'lifetime', + main=True, invert=False) + + self.assertEqual(self.ax.scatter.call_count, 2) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 999) + self.ax.set_ylim.assert_called_once_with(11, 999) + self.assertEqual(mock_resolve.call_count, 2) + + @patch.object(tp.data.utilities, 'resolve') + def test_not_main(self, mock_resolve): + mock_resolve.return_value = self.data + + frequency.add_density(self.ax, self.data, 'lifetime', + main=False, invert=False) + + self.ax.scatter.assert_called_once() + self.ax.set_xlabel.assert_not_called() + self.ax.set_ylabel.assert_not_called() + self.ax.set_xlim.assert_not_called() + self.ax.set_ylim.assert_not_called() + mock_resolve.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + def test_invert(self, mock_resolve): + mock_resolve.return_value = self.data + + frequency.add_density(self.ax, self.data, 'lifetime', + main=True, invert=True) + + self.assertEqual(self.ax.scatter.call_count, 2) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_not_called() + self.ax.tick_params.assert_called_once() + self.ax.set_xlim.assert_called_once_with(11, 999) + self.ax.set_ylim.assert_called_once_with(0, 999) + self.assertEqual(mock_resolve.call_count, 2) + +class ProjectedWaterfallTest(unittest.TestCase): + def setUp(self): + self.data = {'frequency': [range(1000)], + 'mode_kappa': [[[[[range(1000)]]]]], + 'temperature': [0], + 'meta': {}} + self.ax = Mock() + + @patch.object(tp.data.utilities, 'resolve') + @patch.object(plt, 'colorbar') + def test_default(self, mock_colourbar, mock_resolve): + mock_colourbar().ax.yaxis.get_scale.return_value = 'log' + mock_colourbar.reset_mock() + mock_resolve.return_value = self.data + + frequency.add_projected_waterfall(self.ax, self.data, 'mode_kappa', + 'mode_kappa', direction='x', + main=True, invert=False) + + self.assertEqual(self.ax.scatter.call_count, 2) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 999) + self.ax.set_ylim.assert_called_once_with(11, 999) + mock_colourbar.assert_called_once() + self.assertEqual(mock_resolve.call_count, 2) + + @patch.object(tp.data.utilities, 'resolve') + @patch.object(plt, 'colorbar') + def test_not_main(self, mock_colourbar, mock_resolve): + mock_colourbar().ax.yaxis.get_scale.return_value = 'log' + mock_colourbar.reset_mock() + mock_resolve.return_value = self.data + + frequency.add_projected_waterfall(self.ax, self.data, 'mode_kappa', + 'mode_kappa', direction='x', + main=False, invert=False) + + self.ax.scatter.assert_called_once() + self.ax.set_xlabel.assert_not_called() + self.ax.set_ylabel.assert_not_called() + self.ax.set_xlim.assert_not_called() + self.ax.set_ylim.assert_not_called() + mock_colourbar.assert_called_once() + mock_resolve.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + @patch.object(plt, 'colorbar') + def test_invert(self, mock_colourbar, mock_resolve): + mock_colourbar().ax.yaxis.get_scale.return_value = 'log' + mock_colourbar.reset_mock() + mock_resolve.return_value = self.data + + frequency.add_projected_waterfall(self.ax, self.data, 'mode_kappa', + 'mode_kappa', direction='x', + main=True, invert=True) + + self.assertEqual(self.ax.scatter.call_count, 2) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_not_called() + self.ax.tick_params.assert_called_once() + self.ax.set_xlim.assert_called_once_with(11, 999) + self.ax.set_ylim.assert_called_once_with(0, 999) + mock_colourbar.assert_called_once() + self.assertEqual(mock_resolve.call_count, 2) + +if __name__ == '__main__': unittest.main() \ No newline at end of file diff --git a/tests/test_plot/test_heatmap.py b/tests/test_plot/test_heatmap.py index b87639e..1333a52 100644 --- a/tests/test_plot/test_heatmap.py +++ b/tests/test_plot/test_heatmap.py @@ -1,248 +1,248 @@ -"""Tests the tp.plot.heatmap module.""" - -import unittest -import tp -import numpy as np -from unittest.mock import Mock, patch -from tp.plot import heatmap -import matplotlib as mpl -import matplotlib.pyplot as plt - -class HeatmapTest(unittest.TestCase): - def setUp(self): - self.x = [1, 2, 3] - self.y = [2, 4, 6] - self.c = [[1, 2, 3], - [3, 4, 5], - [5, 6, 7]] - self.ax = Mock() - - @patch.object(plt, 'colorbar') - def test_default(self, mock_colourbar): - cbar = heatmap.add_heatmap(self.ax, self.x, self.y, self.c, - xinterp=None, yinterp=None, xscale='linear', - yscale='linear', cscale='linear') - - self.ax.pcolormesh.assert_called_once() - self.ax.set_xscale.assert_called_once_with('linear') - self.ax.set_yscale.assert_called_once_with('linear') - self.ax.set_xlim.assert_called_once_with(1, 4) - self.ax.set_ylim.assert_called_once_with(2, 8) - mock_colourbar.assert_called_once() - cbar.ax.set_yscale.assert_called_once_with('linear') - - @patch.object(plt, 'colorbar') - def test_log(self, mock_colourbar): - self.x = np.power(10., self.x) - self.y = np.power(10., self.y) - self.c = np.power(10., self.c) - cbar = heatmap.add_heatmap(self.ax, self.x, self.y, self.c, - xinterp=None, yinterp=None, xscale='log', - yscale='log', cscale='log') - - self.ax.pcolormesh.assert_called_once() - self.ax.set_xscale.assert_called_once_with('log') - self.ax.set_yscale.assert_called_once_with('log') - self.ax.set_xlim.assert_called_once_with(1e1, 1e4) - self.ax.set_ylim.assert_called_once_with(1e2, 1e8) - mock_colourbar.assert_called_once() - cbar.ax.set_yscale.assert_called_once_with('log') - - @patch.object(plt, 'colorbar') - def test_interpolate(self, mock_colourbar): - cbar = heatmap.add_heatmap(self.ax, self.x, self.y, self.c, - xinterp=5, yinterp=5, kind='linear', - xscale='linear', yscale='linear', - cscale='linear') - - self.ax.pcolormesh.assert_called_once() - self.ax.set_xscale.assert_called_once_with('linear') - self.ax.set_yscale.assert_called_once_with('linear') - self.ax.set_xlim.assert_called_once_with(1, 3.5) - self.ax.set_ylim.assert_called_once_with(2, 7) - mock_colourbar.assert_called_once() - cbar.ax.set_yscale.assert_called_once_with('linear') - - @patch.object(plt, 'colorbar') - def test_fixed_x_y(self, mock_colourbar): - self.x.append(4) - self.y.append(8) - cbar = heatmap.add_heatmap(self.ax, self.x, self.y, self.c, - xinterp=None, yinterp=None, xscale='linear', - yscale='linear', cscale='linear') - - self.ax.pcolormesh.assert_called_once() - self.ax.set_xscale.assert_called_once_with('linear') - self.ax.set_yscale.assert_called_once_with('linear') - self.ax.set_xlim.assert_called_once_with(1, 4) - self.ax.set_ylim.assert_called_once_with(2, 8) - mock_colourbar.assert_called_once() - cbar.ax.set_yscale.assert_called_once_with('linear') - - @patch.object(plt, 'colorbar') - def test_min(self, mock_colourbar): - cbar = heatmap.add_heatmap(self.ax, self.x, self.y, self.c, - xinterp=None, yinterp=None, xscale='linear', - yscale='linear', cscale='linear', xmin=2, - ymin=4, cmin=4) - - self.ax.pcolormesh.assert_called_once() - self.ax.set_xscale.assert_called_once_with('linear') - self.ax.set_yscale.assert_called_once_with('linear') - self.ax.set_xlim.assert_called_once_with(2, 4) - self.ax.set_ylim.assert_called_once_with(4, 8) - mock_colourbar.assert_called_once() - cbar.ax.set_yscale.assert_called_once_with('linear') - - @patch.object(plt, 'colorbar') - def test_max(self, mock_colourbar): - cbar = heatmap.add_heatmap(self.ax, self.x, self.y, self.c, - xinterp=None, yinterp=None, xscale='linear', - yscale='linear', cscale='linear', xmax=2, - ymax=4, cmax=4) - - self.ax.pcolormesh.assert_called_once() - self.ax.set_xscale.assert_called_once_with('linear') - self.ax.set_yscale.assert_called_once_with('linear') - self.ax.set_xlim.assert_called_once_with(1, 3) - self.ax.set_ylim.assert_called_once_with(2, 6) - mock_colourbar.assert_called_once() - cbar.ax.set_yscale.assert_called_once_with('linear') - - @patch.object(plt, 'colorbar') - def test_colourmap(self, mock_colourbar): - cmap = mpl.cm.get_cmap('viridis') - cbar = heatmap.add_heatmap(self.ax, self.x, self.y, self.c, - xinterp=None, yinterp=None, xscale='linear', - yscale='linear', cscale='linear', - colour=cmap) - - self.ax.pcolormesh.assert_called_once() - self.ax.set_xscale.assert_called_once_with('linear') - self.ax.set_yscale.assert_called_once_with('linear') - self.ax.set_xlim.assert_called_once_with(1, 4) - self.ax.set_ylim.assert_called_once_with(2, 8) - mock_colourbar.assert_called_once() - cbar.ax.set_yscale.assert_called_once_with('linear') - - @patch.object(plt, 'colorbar') - def test_colour(self, mock_colourbar): - colour = '#ff0000' - cbar = heatmap.add_heatmap(self.ax, self.x, self.y, self.c, - xinterp=None, yinterp=None, xscale='linear', - yscale='linear', cscale='linear', - colour=colour) - - self.ax.pcolormesh.assert_called_once() - self.ax.set_xscale.assert_called_once_with('linear') - self.ax.set_yscale.assert_called_once_with('linear') - self.ax.set_xlim.assert_called_once_with(1, 4) - self.ax.set_ylim.assert_called_once_with(2, 8) - mock_colourbar.assert_called_once() - cbar.ax.set_yscale.assert_called_once_with('linear') - -class ZTMapTest(unittest.TestCase): - def setUp(self): - c = [[1, 1], - [1, 2]] - s = [[1, 1], - [1, 1]] - etc = [[1, 1], - [1, 1]] - ltc = [1, 1] - t = [1, 2] - d = [10, 100] - self.data = {'conductivity': c, - 'seebeck': s, - 'electronic_thermal_conductivity': etc, - 'lattice_thermal_conductivity': ltc, - 'temperature': t, - 'doping': d, - 'meta': {'units': {}}} - self.data2 = dict(self.data) - self.data2['zt'] = [[1, 2], - [4, 8]] - self.ax = Mock() - - @patch.object(tp.calculate, 'zt_fromdict') - @patch.object(tp.calculate, 'interpolate') - @patch.object(tp.data.resolve, 'resolve') - @patch.object(plt, 'colorbar') - def test_default(self, mock_colourbar, mock_resolve, mock_interpolate, mock_zt): - mock_zt.return_value = self.data2 - mock_interpolate.return_value = (self.data, self.data) - mock_resolve.return_value = self.data - cbar = heatmap.add_ztmap(self.ax, self.data, xinterp=None, - yinterp=None) - - self.ax.pcolormesh.assert_called_once() - self.ax.set_xscale.assert_called_once_with('linear') - self.ax.set_yscale.assert_called_once_with('log') - self.ax.set_xlim.assert_called_once_with(1, 3) - self.ax.set_ylim.assert_called_once_with(10, 1000) - mock_colourbar.assert_called_once() - cbar.ax.set_yscale.assert_called_once_with('linear') - self.assertEqual(mock_resolve.call_count, 2) - mock_interpolate.assert_called_once() - mock_zt.assert_called_once() - - @patch.object(tp.calculate, 'zt_fromdict') - @patch.object(tp.data.resolve, 'resolve') - @patch.object(plt, 'colorbar') - def test_precalculated(self, mock_colourbar, mock_resolve, mock_zt): - mock_resolve.return_value = self.data2 - cbar = heatmap.add_ztmap(self.ax, self.data2, xinterp=None, - yinterp=None) - - self.ax.pcolormesh.assert_called_once() - self.ax.set_xscale.assert_called_once_with('linear') - self.ax.set_yscale.assert_called_once_with('log') - self.ax.set_xlim.assert_called_once_with(1, 3) - self.ax.set_ylim.assert_called_once_with(10, 1000) - mock_colourbar.assert_called_once() - cbar.ax.set_yscale.assert_called_once_with('linear') - mock_resolve.assert_called_once() - mock_zt.assert_not_called() - -class TargetKLTest(unittest.TestCase): - def setUp(self): - c = [[1, 1], - [1, 2]] - s = [[1, 1], - [1, 1]] - etc = [[1, 1], - [1, 1]] - t = [1, 2] - d = [10, 100] - self.data = {'conductivity': c, - 'seebeck': s, - 'electronic_thermal_conductivity': etc, - 'temperature': t, - 'doping': d, - 'meta': {'units': {}}} - self.data2 = dict(self.data) - self.data2['lattice_thermal_conductivity'] = [[1, 2], - [4, 8]] - self.ax = Mock() - - @patch.object(tp.calculate, 'kl_fromdict') - @patch.object(tp.data.resolve, 'resolve') - @patch.object(plt, 'colorbar') - def test_default(self, mock_colourbar, mock_resolve, mock_kl): - mock_resolve.return_value = self.data - mock_kl.return_value = self.data2 - cbar = heatmap.add_kappa_target(self.ax, self.data, xinterp=None, - yinterp=None) - - self.ax.pcolormesh.assert_called_once() - self.ax.set_xscale.assert_called_once_with('linear') - self.ax.set_yscale.assert_called_once_with('log') - self.ax.set_xlim.assert_called_once_with(1, 3) - self.ax.set_ylim.assert_called_once_with(10, 1000) - mock_colourbar.assert_called_once() - cbar.ax.set_yscale.assert_called_once_with('linear') - mock_resolve.assert_called_once() - mock_kl.assert_called_once() - -if __name__ == '__main__': - unittest.main() +"""Tests the tp.plot.heatmap module.""" + +import unittest +import tp +import numpy as np +from unittest.mock import Mock, patch +from tp.plot import heatmap +import matplotlib as mpl +import matplotlib.pyplot as plt + +class HeatmapTest(unittest.TestCase): + def setUp(self): + self.x = [1, 2, 3] + self.y = [2, 4, 6] + self.c = [[1, 2, 3], + [3, 4, 5], + [5, 6, 7]] + self.ax = Mock() + + @patch.object(plt, 'colorbar') + def test_default(self, mock_colourbar): + cbar = heatmap.add_heatmap(self.ax, self.x, self.y, self.c, + xinterp=None, yinterp=None, xscale='linear', + yscale='linear', cscale='linear') + + self.ax.pcolormesh.assert_called_once() + self.ax.set_xscale.assert_called_once_with('linear') + self.ax.set_yscale.assert_called_once_with('linear') + self.ax.set_xlim.assert_called_once_with(1, 4) + self.ax.set_ylim.assert_called_once_with(2, 8) + mock_colourbar.assert_called_once() + cbar.ax.set_yscale.assert_called_once_with('linear') + + @patch.object(plt, 'colorbar') + def test_log(self, mock_colourbar): + self.x = np.power(10., self.x) + self.y = np.power(10., self.y) + self.c = np.power(10., self.c) + cbar = heatmap.add_heatmap(self.ax, self.x, self.y, self.c, + xinterp=None, yinterp=None, xscale='log', + yscale='log', cscale='log') + + self.ax.pcolormesh.assert_called_once() + self.ax.set_xscale.assert_called_once_with('log') + self.ax.set_yscale.assert_called_once_with('log') + self.ax.set_xlim.assert_called_once_with(1e1, 1e4) + self.ax.set_ylim.assert_called_once_with(1e2, 1e8) + mock_colourbar.assert_called_once() + cbar.ax.set_yscale.assert_called_once_with('log') + + @patch.object(plt, 'colorbar') + def test_interpolate(self, mock_colourbar): + cbar = heatmap.add_heatmap(self.ax, self.x, self.y, self.c, + xinterp=5, yinterp=5, kind='linear', + xscale='linear', yscale='linear', + cscale='linear') + + self.ax.pcolormesh.assert_called_once() + self.ax.set_xscale.assert_called_once_with('linear') + self.ax.set_yscale.assert_called_once_with('linear') + self.ax.set_xlim.assert_called_once_with(1, 3.5) + self.ax.set_ylim.assert_called_once_with(2, 7) + mock_colourbar.assert_called_once() + cbar.ax.set_yscale.assert_called_once_with('linear') + + @patch.object(plt, 'colorbar') + def test_fixed_x_y(self, mock_colourbar): + self.x.append(4) + self.y.append(8) + cbar = heatmap.add_heatmap(self.ax, self.x, self.y, self.c, + xinterp=None, yinterp=None, xscale='linear', + yscale='linear', cscale='linear') + + self.ax.pcolormesh.assert_called_once() + self.ax.set_xscale.assert_called_once_with('linear') + self.ax.set_yscale.assert_called_once_with('linear') + self.ax.set_xlim.assert_called_once_with(1, 4) + self.ax.set_ylim.assert_called_once_with(2, 8) + mock_colourbar.assert_called_once() + cbar.ax.set_yscale.assert_called_once_with('linear') + + @patch.object(plt, 'colorbar') + def test_min(self, mock_colourbar): + cbar = heatmap.add_heatmap(self.ax, self.x, self.y, self.c, + xinterp=None, yinterp=None, xscale='linear', + yscale='linear', cscale='linear', xmin=2, + ymin=4, cmin=4) + + self.ax.pcolormesh.assert_called_once() + self.ax.set_xscale.assert_called_once_with('linear') + self.ax.set_yscale.assert_called_once_with('linear') + self.ax.set_xlim.assert_called_once_with(2, 4) + self.ax.set_ylim.assert_called_once_with(4, 8) + mock_colourbar.assert_called_once() + cbar.ax.set_yscale.assert_called_once_with('linear') + + @patch.object(plt, 'colorbar') + def test_max(self, mock_colourbar): + cbar = heatmap.add_heatmap(self.ax, self.x, self.y, self.c, + xinterp=None, yinterp=None, xscale='linear', + yscale='linear', cscale='linear', xmax=2, + ymax=4, cmax=4) + + self.ax.pcolormesh.assert_called_once() + self.ax.set_xscale.assert_called_once_with('linear') + self.ax.set_yscale.assert_called_once_with('linear') + self.ax.set_xlim.assert_called_once_with(1, 3) + self.ax.set_ylim.assert_called_once_with(2, 6) + mock_colourbar.assert_called_once() + cbar.ax.set_yscale.assert_called_once_with('linear') + + @patch.object(plt, 'colorbar') + def test_colourmap(self, mock_colourbar): + cmap = mpl.cm.get_cmap('viridis') + cbar = heatmap.add_heatmap(self.ax, self.x, self.y, self.c, + xinterp=None, yinterp=None, xscale='linear', + yscale='linear', cscale='linear', + colour=cmap) + + self.ax.pcolormesh.assert_called_once() + self.ax.set_xscale.assert_called_once_with('linear') + self.ax.set_yscale.assert_called_once_with('linear') + self.ax.set_xlim.assert_called_once_with(1, 4) + self.ax.set_ylim.assert_called_once_with(2, 8) + mock_colourbar.assert_called_once() + cbar.ax.set_yscale.assert_called_once_with('linear') + + @patch.object(plt, 'colorbar') + def test_colour(self, mock_colourbar): + colour = '#ff0000' + cbar = heatmap.add_heatmap(self.ax, self.x, self.y, self.c, + xinterp=None, yinterp=None, xscale='linear', + yscale='linear', cscale='linear', + colour=colour) + + self.ax.pcolormesh.assert_called_once() + self.ax.set_xscale.assert_called_once_with('linear') + self.ax.set_yscale.assert_called_once_with('linear') + self.ax.set_xlim.assert_called_once_with(1, 4) + self.ax.set_ylim.assert_called_once_with(2, 8) + mock_colourbar.assert_called_once() + cbar.ax.set_yscale.assert_called_once_with('linear') + +class ZTMapTest(unittest.TestCase): + def setUp(self): + c = [[1, 1], + [1, 2]] + s = [[1, 1], + [1, 1]] + etc = [[1, 1], + [1, 1]] + ltc = [1, 1] + t = [1, 2] + d = [10, 100] + self.data = {'conductivity': c, + 'seebeck': s, + 'electronic_thermal_conductivity': etc, + 'lattice_thermal_conductivity': ltc, + 'temperature': t, + 'doping': d, + 'meta': {'units': {}}} + self.data2 = dict(self.data) + self.data2['zt'] = [[1, 2], + [4, 8]] + self.ax = Mock() + + @patch.object(tp.calculate, 'zt_fromdict') + @patch.object(tp.calculate, 'interpolate') + @patch.object(tp.data.utilities, 'resolve') + @patch.object(plt, 'colorbar') + def test_default(self, mock_colourbar, mock_resolve, mock_interpolate, mock_zt): + mock_zt.return_value = self.data2 + mock_interpolate.return_value = (self.data, self.data) + mock_resolve.return_value = self.data + cbar = heatmap.add_ztmap(self.ax, self.data, kdata=self.data, + xinterp=None, yinterp=None) + + self.ax.pcolormesh.assert_called_once() + self.ax.set_xscale.assert_called_once_with('linear') + self.ax.set_yscale.assert_called_once_with('log') + self.ax.set_xlim.assert_called_once_with(1, 3) + self.ax.set_ylim.assert_called_once_with(10, 1000) + mock_colourbar.assert_called_once() + cbar.ax.set_yscale.assert_called_once_with('linear') + self.assertEqual(mock_resolve.call_count, 2) + mock_interpolate.assert_called_once() + mock_zt.assert_called_once() + + @patch.object(tp.calculate, 'zt_fromdict') + @patch.object(tp.data.utilities, 'resolve') + @patch.object(plt, 'colorbar') + def test_precalculated(self, mock_colourbar, mock_resolve, mock_zt): + mock_resolve.return_value = self.data2 + cbar = heatmap.add_ztmap(self.ax, self.data2, xinterp=None, + yinterp=None) + + self.ax.pcolormesh.assert_called_once() + self.ax.set_xscale.assert_called_once_with('linear') + self.ax.set_yscale.assert_called_once_with('log') + self.ax.set_xlim.assert_called_once_with(1, 3) + self.ax.set_ylim.assert_called_once_with(10, 1000) + mock_colourbar.assert_called_once() + cbar.ax.set_yscale.assert_called_once_with('linear') + mock_resolve.assert_called_once() + mock_zt.assert_not_called() + +class TargetKLTest(unittest.TestCase): + def setUp(self): + c = [[1, 1], + [1, 2]] + s = [[1, 1], + [1, 1]] + etc = [[1, 1], + [1, 1]] + t = [1, 2] + d = [10, 100] + self.data = {'conductivity': c, + 'seebeck': s, + 'electronic_thermal_conductivity': etc, + 'temperature': t, + 'doping': d, + 'meta': {'units': {}}} + self.data2 = dict(self.data) + self.data2['lattice_thermal_conductivity'] = [[1, 2], + [4, 8]] + self.ax = Mock() + + @patch.object(tp.calculate, 'kl_fromdict') + @patch.object(tp.data.utilities, 'resolve') + @patch.object(plt, 'colorbar') + def test_default(self, mock_colourbar, mock_resolve, mock_kl): + mock_resolve.return_value = self.data + mock_kl.return_value = self.data2 + cbar = heatmap.add_kappa_target(self.ax, self.data, xinterp=None, + yinterp=None) + + self.ax.pcolormesh.assert_called_once() + self.ax.set_xscale.assert_called_once_with('linear') + self.ax.set_yscale.assert_called_once_with('log') + self.ax.set_xlim.assert_called_once_with(1, 3) + self.ax.set_ylim.assert_called_once_with(10, 1000) + mock_colourbar.assert_called_once() + cbar.ax.set_yscale.assert_called_once_with('linear') + mock_resolve.assert_called_once() + mock_kl.assert_called_once() + +if __name__ == '__main__': + unittest.main() diff --git a/tests/test_plot/test_mfp.py b/tests/test_plot/test_mfp.py index f240388..6e7d62a 100644 --- a/tests/test_plot/test_mfp.py +++ b/tests/test_plot/test_mfp.py @@ -1,73 +1,73 @@ -"""Tests the tp.plot.mfp module.""" - -import unittest -import tp -from unittest.mock import MagicMock, patch -from tp.plot import mfp - -class CumKappaTest(unittest.TestCase): - def setUp(self): - self.data = {'mean_free_path': [0, 1, 2], - 'mode_kappa': [0, 2, 100], - 'temperature': [0], - 'meta': {'temperature': 0}} - self.ax = MagicMock() - - @patch.object(tp.data.resolve, 'resolve') - def test_default(self, mock_resolve): - mock_resolve.return_value = self.data - - mfp.add_cum_kappa(self.ax, self.data, direction='x', main=True, - scale=False, fill=False) - - self.ax.plot.assert_called_once() - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once() - self.ax.set_ylim.assert_called_once() - mock_resolve.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - def test_fill(self, mock_resolve): - mock_resolve.return_value = self.data - - mfp.add_cum_kappa(self.ax, self.data, direction='x', main=True, - scale=False, fill=True) - - self.ax.fill_between.assert_called_once() - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once() - self.ax.set_ylim.assert_called_once() - mock_resolve.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - def test_not_main(self, mock_resolve): - mock_resolve.return_value = self.data - - mfp.add_cum_kappa(self.ax, self.data, direction='x', main=False, - scale=False, fill=False) - - self.ax.plot.assert_called_once() - self.ax.set_xlabel.assert_not_called() - self.ax.set_ylabel.assert_not_called() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_not_called() - mock_resolve.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - def test_markers(self, mock_resolve): - mock_resolve.return_value = self.data - - mfp.add_cum_kappa(self.ax, self.data, direction='x', main=True, - scale=False, fill=False, xmarkers=1, ymarkers=1) - - self.assertEqual(self.ax.plot.call_count, 3) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once() - self.ax.set_ylim.assert_called_once() - mock_resolve.assert_called_once() - -if __name__ == '__main__': +"""Tests the tp.plot.mfp module.""" + +import unittest +import tp +from unittest.mock import MagicMock, patch +from tp.plot import mfp + +class CumKappaTest(unittest.TestCase): + def setUp(self): + self.data = {'mean_free_path': [0, 1, 2], + 'mode_kappa': [0, 2, 100], + 'temperature': [0], + 'meta': {'temperature': 0}} + self.ax = MagicMock() + + @patch.object(tp.data.utilities, 'resolve') + def test_default(self, mock_resolve): + mock_resolve.return_value = self.data + + mfp.add_cum_kappa(self.ax, self.data, direction='x', main=True, + scale=False, fill=False) + + self.ax.plot.assert_called_once() + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once() + self.ax.set_ylim.assert_called_once() + mock_resolve.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + def test_fill(self, mock_resolve): + mock_resolve.return_value = self.data + + mfp.add_cum_kappa(self.ax, self.data, direction='x', main=True, + scale=False, fill=True) + + self.ax.fill_between.assert_called_once() + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once() + self.ax.set_ylim.assert_called_once() + mock_resolve.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + def test_not_main(self, mock_resolve): + mock_resolve.return_value = self.data + + mfp.add_cum_kappa(self.ax, self.data, direction='x', main=False, + scale=False, fill=False) + + self.ax.plot.assert_called_once() + self.ax.set_xlabel.assert_not_called() + self.ax.set_ylabel.assert_not_called() + self.ax.set_xlim.assert_not_called() + self.ax.set_ylim.assert_not_called() + mock_resolve.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + def test_markers(self, mock_resolve): + mock_resolve.return_value = self.data + + mfp.add_cum_kappa(self.ax, self.data, direction='x', main=True, + scale=False, fill=False, xmarkers=1, ymarkers=1) + + self.assertEqual(self.ax.plot.call_count, 3) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once() + self.ax.set_ylim.assert_called_once() + mock_resolve.assert_called_once() + +if __name__ == '__main__': unittest.main() \ No newline at end of file diff --git a/tests/test_plot/test_phonons.py b/tests/test_plot/test_phonons.py index 083a5de..29d235e 100644 --- a/tests/test_plot/test_phonons.py +++ b/tests/test_plot/test_phonons.py @@ -1,598 +1,598 @@ -"""Tests the tp.plot.phonons module.""" - -import unittest -import tp -from unittest.mock import MagicMock, patch -from tp.plot import phonons -import matplotlib as mpl -import matplotlib.pyplot as plt -import numpy as np -import warnings - -class DispersionTest(unittest.TestCase): - def setUp(self): - self.data = {'x': [0, 1], - 'qpoint': [[0, 1, 2], - [3, 1, 2]], - 'frequency': [[0, 1, 2], - [0, 1, 2]], - 'tick_position': [0, 1], - 'tick_label': ['A', 'B'], - 'meta': {}} - self.ax = MagicMock() - - def test_default(self): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - - phonons.add_dispersion(self.ax, self.data, main=True) - - self.assertEqual(self.ax.plot.call_count, 3) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 1) - self.ax.set_ylim.assert_called_once_with(bottom=0) - - def test_bandmin(self): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - - phonons.add_dispersion(self.ax, self.data, main=True, bandmin=1) - - self.assertEqual(self.ax.plot.call_count, 2) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 1) - self.ax.set_ylim.assert_not_called() - - def test_bandmax(self): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - - phonons.add_dispersion(self.ax, self.data, main=True, bandmax=1) - - self.ax.plot.assert_called_once() - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 1) - self.ax.set_ylim.assert_called_once_with(bottom=0) - - def test_not_main(self): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - - phonons.add_dispersion(self.ax, self.data, main=False) - - self.assertEqual(self.ax.plot.call_count, 3) - self.ax.set_xlabel.assert_not_called() - self.ax.set_ylabel.assert_not_called() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_not_called() - - def test_imaginary(self): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - self.data['frequency'][0][0] = -1 - - phonons.add_dispersion(self.ax, self.data, main=True) - - self.assertEqual(self.ax.plot.call_count, 3) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 1) - self.ax.set_ylim.assert_not_called() - -class MultiTest(unittest.TestCase): - def setUp(self): - self.data = [{'x': [0, 1], - 'qpoint': [[0, 1, 2], - [3, 1, 2]], - 'frequency': [[0, 1, 2], - [2, 1, 1]], - 'tick_position': [0, 1], - 'tick_label': ['A', 'B'], - 'meta': {}}, - {'x': [0, 2], - 'qpoint': [[0, 1, 2], - [3, 1, 2]], - 'frequency': [[0, 1, 2], - [2, 1, 3]], - 'tick_position': [0, 2], - 'tick_label': ['A', 'B'], - 'meta': {}}] - self.ax = MagicMock() - - def test_default(self): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - - phonons.add_multi(self.ax, self.data, main=True) - - self.assertEqual(self.ax.plot.call_count, 6) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 1) - self.ax.set_ylim.assert_called_once_with(bottom=0) - - def test_bandmin(self): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - - phonons.add_multi(self.ax, self.data, main=True, bandmin=1) - - self.assertEqual(self.ax.plot.call_count, 4) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 1) - self.ax.set_ylim.assert_not_called() - - def test_bandmax(self): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - - phonons.add_multi(self.ax, self.data, main=True, bandmax=1) - - self.assertEqual(self.ax.plot.call_count, 2) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 1) - self.ax.set_ylim.assert_called_once_with(bottom=0) - - def test_not_main(self): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - - phonons.add_multi(self.ax, self.data, main=False) - - self.assertEqual(self.ax.plot.call_count, 6) - self.ax.set_xlabel.assert_not_called() - self.ax.set_ylabel.assert_not_called() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_not_called() - - def test_imaginary(self): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - self.data[0]['frequency'][0][0] = -1 - - phonons.add_multi(self.ax, self.data, main=True) - - self.assertEqual(self.ax.plot.call_count, 6) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 1) - self.ax.set_ylim.assert_not_called() - -class AltDispersionTest(unittest.TestCase): - def setUp(self): - # warnings ignored as there are tonnes, likely due to random - # input data to pymatgen (but filtering pymatgen warnings failed). - warnings.simplefilter('ignore') - - import os, re - cwd = os.getcwd() - self.poscar = re.match('^.*ThermoPlotter', cwd).group() + '/tests/data/POSCAR' - self.data = {'qpoint': [[0, 1, 2.1], - [3.2, 0.9, 2], - [0.1, 0, 0.1], - [1, 1, 1], - [4, 1, 0]], - 'mode_kappa': [[1, 2, 3], - [2, 1, 3], - [1, 2, 1], - [2, 1, 3], - [0, 3, 4]], - 'temperature': [11], - 'meta': {}} - self.pdata = {'x': [0, 1, 2, 3], - 'qpoint': [[0, 1, 2], - [3, 1, 2], - [0, 0, 0], - [1, 1, 1]], - 'frequency': [[0, 1, 2], - [2, 1, 0], - [3, 2, 1], - [1, 2, 3]], - 'tick_position': [0, 3], - 'tick_label': ['A', 'B'], - 'meta': {}} - self.ax = MagicMock() - - @patch.object(tp.data.resolve, 'resolve') - def test_default(self, mock_resolve): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - mock_resolve.return_value = self.data - - phonons.add_alt_dispersion(self.ax, self.data, self.pdata, - 'mode_kappa', main=True, smoothing=1, - poscar=self.poscar) - - self.assertEqual(self.ax.plot.call_count, 3) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 3) - self.ax.set_ylim.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - def test_bandmin(self, mock_resolve): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - mock_resolve.return_value = self.data - - phonons.add_alt_dispersion(self.ax, self.data, self.pdata, - 'mode_kappa', main=True, smoothing=1, - poscar=self.poscar, bandmin=1) - - self.assertEqual(self.ax.plot.call_count, 2) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 3) - self.ax.set_ylim.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - def test_bandmax(self, mock_resolve): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - mock_resolve.return_value = self.data - - phonons.add_alt_dispersion(self.ax, self.data, self.pdata, - 'mode_kappa', main=True, smoothing=1, - poscar=self.poscar, bandmax=1) - - self.ax.plot.assert_called_once() - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 3) - self.ax.set_ylim.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - def test_not_main(self, mock_resolve): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - mock_resolve.return_value = self.data - - phonons.add_alt_dispersion(self.ax, self.data, self.pdata, - 'mode_kappa', main=False, smoothing=1, - poscar=self.poscar) - - self.assertEqual(self.ax.plot.call_count, 3) - self.ax.set_xlabel.assert_not_called() - self.ax.set_ylabel.assert_not_called() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_not_called() - -class ProjectedDispersionTest(unittest.TestCase): - def setUp(self): - # warnings ignored as there are tonnes, likely due to random - # input data to pymatgen (but filtering pymatgen warnings failed). - warnings.simplefilter('ignore') - import os, re - cwd = os.getcwd() - self.poscar = re.match('^.*ThermoPlotter', cwd).group() + '/tests/data/POSCAR' - self.data = {'qpoint': [[0, 1, 2.1], - [3.2, 0.9, 2], - [0.1, 0, 0.1], - [1, 1, 1], - [4, 1, 0]], - 'mode_kappa': [[1, 2, 3], - [2, 1, 3], - [1, 2, 1], - [2, 1, 3], - [0, 3, 4]], - 'temperature': [11], - 'meta': {}} - self.pdata = {'x': [0, 1, 2, 3, 4, 5], - 'qpoint': [[0, 1, 2], - [3, 1, 2], - [0, 0, 0], - [3, 1, 2], - [0, 0, 0], - [1, 1, 1]], - 'frequency': [[0, 1, 2], - [2, 1, 0], - [3, 2, 1], - [2, 1, 0], - [3, 2, 1], - [1, 2, 3]], - 'tick_position': [0, 5], - 'tick_label': ['A', 'B'], - 'meta': {}} - self.ax = MagicMock() - - @patch.object(tp.data.resolve, 'resolve') - @patch.object(plt, 'colorbar') - def test_default(self, mock_colourbar, mock_resolve): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - mock_colourbar().ax.yaxis.get_scale.return_value = 'log' - mock_colourbar.reset_mock() - mock_resolve.return_value = self.data - - phonons.add_projected_dispersion(self.ax, self.data, self.pdata, - 'mode_kappa', main=True, smoothing=1, - poscar=self.poscar) - - self.assertEqual(self.ax.scatter.call_count, 3) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 5) - self.ax.set_ylim.assert_called_once() - mock_colourbar.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - @patch.object(plt, 'colorbar') - def test_bandmin(self, mock_colourbar, mock_resolve): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - mock_colourbar().ax.yaxis.get_scale.return_value = 'log' - mock_colourbar.reset_mock() - mock_resolve.return_value = self.data - - phonons.add_projected_dispersion(self.ax, self.data, self.pdata, - 'mode_kappa', main=True, smoothing=1, - poscar=self.poscar, bandmin=1) - - self.assertEqual(self.ax.scatter.call_count, 2) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 5) - self.ax.set_ylim.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - @patch.object(plt, 'colorbar') - def test_bandmax(self, mock_colourbar, mock_resolve): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - mock_colourbar().ax.yaxis.get_scale.return_value = 'log' - mock_colourbar.reset_mock() - mock_resolve.return_value = self.data - - phonons.add_projected_dispersion(self.ax, self.data, self.pdata, - 'mode_kappa', main=True, smoothing=1, - poscar=self.poscar, bandmax=1) - - self.ax.scatter.assert_called_once() - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 5) - self.ax.set_ylim.assert_called_once() - mock_colourbar.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - @patch.object(plt, 'colorbar') - def test_not_main(self, mock_colourbar, mock_resolve): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - mock_colourbar().ax.yaxis.get_scale.return_value = 'log' - mock_colourbar.reset_mock() - mock_resolve.return_value = self.data - - phonons.add_projected_dispersion(self.ax, self.data, self.pdata, - 'mode_kappa', main=False, smoothing=1, - poscar=self.poscar) - - self.assertEqual(self.ax.scatter.call_count, 3) - self.ax.set_xlabel.assert_not_called() - self.ax.set_ylabel.assert_not_called() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_not_called() - mock_colourbar.assert_called_once() - -class AltProjectedDispersionTest(unittest.TestCase): - def setUp(self): - # warnings ignored as there are tonnes, likely due to random - # input data to pymatgen (but filtering pymatgen warnings failed). - warnings.simplefilter('ignore') - import os, re - cwd = os.getcwd() - self.poscar = re.match('^.*ThermoPlotter', cwd).group() + '/tests/data/POSCAR' - self.data = {'qpoint': [[0, 1, 2.1], - [3.2, 0.9, 2], - [0.1, 0, 0.1], - [1, 1, 1], - [4, 1, 0]], - 'mode_kappa': [[1, 2, 3], - [2, 1, 3], - [1, 2, 1], - [2, 1, 3], - [0, 3, 4]], - 'temperature': [11], - 'meta': {}} - self.pdata = {'x': [0, 1, 2, 3, 4, 5], - 'qpoint': [[0, 1, 2], - [3, 1, 2], - [0, 0, 0], - [3, 1, 2], - [0, 0, 0], - [1, 1, 1]], - 'frequency': [[0, 1, 2], - [2, 1, 0], - [3, 2, 1], - [2, 1, 0], - [3, 2, 1], - [1, 2, 3]], - 'tick_position': [0, 5], - 'tick_label': ['A', 'B'], - 'meta': {}} - self.ax = MagicMock() - - @patch.object(tp.data.resolve, 'resolve') - @patch.object(plt, 'colorbar') - def test_default(self, mock_colourbar, mock_resolve): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - mock_colourbar().ax.yaxis.get_scale.return_value = 'log' - mock_colourbar.reset_mock() - mock_resolve.return_value = self.data - - phonons.add_alt_projected_dispersion(self.ax, self.data, self.pdata, - 'mode_kappa', 'mode_kappa', - main=True, smoothing=1, - poscar=self.poscar) - - self.assertEqual(self.ax.scatter.call_count, 3) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 5) - self.ax.set_ylim.assert_called_once() - mock_colourbar.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - @patch.object(plt, 'colorbar') - def test_bandmin(self, mock_colourbar, mock_resolve): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - mock_colourbar().ax.yaxis.get_scale.return_value = 'log' - mock_colourbar.reset_mock() - mock_resolve.return_value = self.data - - phonons.add_alt_projected_dispersion(self.ax, self.data, self.pdata, - 'mode_kappa', 'mode_kappa', - main=True, smoothing=1, - poscar=self.poscar, bandmin=1) - - self.assertEqual(self.ax.scatter.call_count, 2) - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 5) - self.ax.set_ylim.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - @patch.object(plt, 'colorbar') - def test_bandmax(self, mock_colourbar, mock_resolve): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - mock_colourbar().ax.yaxis.get_scale.return_value = 'log' - mock_colourbar.reset_mock() - mock_resolve.return_value = self.data - - phonons.add_alt_projected_dispersion(self.ax, self.data, self.pdata, - 'mode_kappa', 'mode_kappa', - main=True, smoothing=1, - poscar=self.poscar, bandmax=1) - - self.ax.scatter.assert_called_once() - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 5) - self.ax.set_ylim.assert_called_once() - mock_colourbar.assert_called_once() - - @patch.object(tp.data.resolve, 'resolve') - @patch.object(plt, 'colorbar') - def test_not_main(self, mock_colourbar, mock_resolve): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - mock_colourbar().ax.yaxis.get_scale.return_value = 'log' - mock_colourbar.reset_mock() - mock_resolve.return_value = self.data - - phonons.add_alt_projected_dispersion(self.ax, self.data, self.pdata, - 'mode_kappa', 'mode_kappa', - main=False, smoothing=1, - poscar=self.poscar) - - self.assertEqual(self.ax.scatter.call_count, 3) - self.ax.set_xlabel.assert_not_called() - self.ax.set_ylabel.assert_not_called() - self.ax.set_xlim.assert_not_called() - self.ax.set_ylim.assert_not_called() - mock_colourbar.assert_called_once() - -class WidebandTest(unittest.TestCase): - def setUp(self): - # warnings ignored as there are tonnes, likely due to random - # input data to pymatgen (but filtering pymatgen warnings failed). - warnings.simplefilter('ignore') - import os, re - cwd = os.getcwd() - self.poscar = re.match('^.*ThermoPlotter', cwd).group() + '/tests/data/POSCAR' - self.data = {'qpoint': [[0, 1, 2.1], - [3.2, 0.9, 2], - [0.1, 0, 0.1], - [1, 1, 1], - [4, 1, 0]], - 'gamma': [[1, 2, 3], - [2, 1, 3], - [1, 2, 1], - [2, 1, 3], - [0, 3, 4]], - 'temperature': [11], - 'meta': {}} - self.pdata = {'x': [0, 1, 2, 3, 4, 5], - 'qpoint': [[0, 1, 2], - [3, 1, 2], - [0, 0, 0], - [3, 1, 2], - [0, 0, 0], - [1, 1, 1]], - 'frequency': [[0, 1, 2], - [2, 1, 0], - [3, 2, 1], - [2, 1, 0], - [3, 2, 1], - [1, 2, 3]], - 'tick_position': [0, 5], - 'tick_label': ['A', 'B'], - 'meta': {}} - self.ax = MagicMock() - - @patch.object(tp.data.resolve, 'resolve') - def test_default(self, mock_resolve): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - mock_resolve.return_value = self.data - - phonons.add_wideband(self.ax, self.data, self.pdata, smoothing=1, - main=True, poscar=self.poscar) - - self.ax.pcolormesh.assert_called_once() - self.ax.set_xlabel.assert_called_once() - self.ax.set_ylabel.assert_called_once() - self.ax.set_xlim.assert_called_once_with(0, 5) - - @patch.object(tp.data.resolve, 'resolve') - def test_not_main(self, mock_resolve): - self.ax.spines['bottom'].get_linewidth().return_value = 1 - mock_resolve.return_value = self.data - - phonons.add_wideband(self.ax, self.data, self.pdata, smoothing=1, - main=False, poscar=self.poscar) - - self.ax.pcolormesh.assert_called_once() - self.ax.set_xlabel.assert_not_called() - self.ax.set_ylabel.assert_not_called() - self.ax.set_xlim.assert_not_called() - -class GetEquivalentQpointTest(unittest.TestCase): - @patch.object(np, 'dot') - def test_get_equivalent_qpoint(self, mock_dot): - qk = [[0, 1, 2.1], - [3.2, 0.9, 2], - [0.1, 0, 0.1], - [1, 1, 1], - [4, 1, 0]] - qp = [[0, 1, 2], - [3, 1, 2], - [0, 0, 0], - [1, 1, 1]] - symops = MagicMock() - def same(x, *args, **kwargs): return [x] - mock_dot.side_effect = same - - i = [phonons.get_equivalent_qpoint(qk, symops, q) for q in qp] - - self.assertEqual(i, [0, 1, 2, 3]) - self.assertEqual(mock_dot.call_count, 4) - -class TilePropertiesTest(unittest.TestCase): - def test_single(self): - p = 'a' - ps = phonons.tile_properties(p, 0, 3) - self.assertTrue((ps == ['a', 'a', 'a']).all()) - - def test_single_array(self): - p = ['a'] - ps = phonons.tile_properties(p, 0, 3) - self.assertTrue((ps == ['a', 'a', 'a']).all()) - - def test_full(self): - p = ['a', 'b', 'c'] - ps = phonons.tile_properties(p, 0, 3) - self.assertEqual(ps, p) - - def test_fill(self): - p = ['a', 'b'] - ps = phonons.tile_properties(p, 0, 3) - self.assertEqual(ps, ['a', 'b', 'b']) - - def test_subset(self): - p = ['a', 'b', 'c'] - ps = phonons.tile_properties(p, 1, 3) - self.assertEqual(ps, ['b', 'c']) - - def test_not_subset(self): - p = ['a', 'b', 'c'] - ps = phonons.tile_properties(p, 2, 4) - self.assertEqual(ps, ['a', 'b']) - -if __name__ == '__main__': +"""Tests the tp.plot.phonons module.""" + +import unittest +import tp +from unittest.mock import MagicMock, patch +from tp.plot import phonons +import matplotlib as mpl +import matplotlib.pyplot as plt +import numpy as np +import warnings + +class DispersionTest(unittest.TestCase): + def setUp(self): + self.data = {'x': [0, 1], + 'qpoint': [[0, 1, 2], + [3, 1, 2]], + 'frequency': [[0, 1, 2], + [0, 1, 2]], + 'tick_position': [0, 1], + 'tick_label': ['A', 'B'], + 'meta': {}} + self.ax = MagicMock() + + def test_default(self): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + + phonons.add_dispersion(self.ax, self.data, main=True) + + self.assertEqual(self.ax.plot.call_count, 3) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 1) + self.ax.set_ylim.assert_called_once_with(bottom=0) + + def test_bandmin(self): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + + phonons.add_dispersion(self.ax, self.data, main=True, bandmin=1) + + self.assertEqual(self.ax.plot.call_count, 2) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 1) + self.ax.set_ylim.assert_not_called() + + def test_bandmax(self): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + + phonons.add_dispersion(self.ax, self.data, main=True, bandmax=1) + + self.ax.plot.assert_called_once() + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 1) + self.ax.set_ylim.assert_called_once_with(bottom=0) + + def test_not_main(self): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + + phonons.add_dispersion(self.ax, self.data, main=False) + + self.assertEqual(self.ax.plot.call_count, 3) + self.ax.set_xlabel.assert_not_called() + self.ax.set_ylabel.assert_not_called() + self.ax.set_xlim.assert_not_called() + self.ax.set_ylim.assert_not_called() + + def test_imaginary(self): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + self.data['frequency'][0][0] = -1 + + phonons.add_dispersion(self.ax, self.data, main=True) + + self.assertEqual(self.ax.plot.call_count, 3) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 1) + self.ax.set_ylim.assert_not_called() + +class MultiTest(unittest.TestCase): + def setUp(self): + self.data = [{'x': [0, 1], + 'qpoint': [[0, 1, 2], + [3, 1, 2]], + 'frequency': [[0, 1, 2], + [2, 1, 1]], + 'tick_position': [0, 1], + 'tick_label': ['A', 'B'], + 'meta': {}}, + {'x': [0, 2], + 'qpoint': [[0, 1, 2], + [3, 1, 2]], + 'frequency': [[0, 1, 2], + [2, 1, 3]], + 'tick_position': [0, 2], + 'tick_label': ['A', 'B'], + 'meta': {}}] + self.ax = MagicMock() + + def test_default(self): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + + phonons.add_multi(self.ax, self.data, main=True) + + self.assertEqual(self.ax.plot.call_count, 6) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 1) + self.ax.set_ylim.assert_called_once_with(bottom=0) + + def test_bandmin(self): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + + phonons.add_multi(self.ax, self.data, main=True, bandmin=1) + + self.assertEqual(self.ax.plot.call_count, 4) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 1) + self.ax.set_ylim.assert_not_called() + + def test_bandmax(self): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + + phonons.add_multi(self.ax, self.data, main=True, bandmax=1) + + self.assertEqual(self.ax.plot.call_count, 2) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 1) + self.ax.set_ylim.assert_called_once_with(bottom=0) + + def test_not_main(self): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + + phonons.add_multi(self.ax, self.data, main=False) + + self.assertEqual(self.ax.plot.call_count, 6) + self.ax.set_xlabel.assert_not_called() + self.ax.set_ylabel.assert_not_called() + self.ax.set_xlim.assert_not_called() + self.ax.set_ylim.assert_not_called() + + def test_imaginary(self): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + self.data[0]['frequency'][0][0] = -1 + + phonons.add_multi(self.ax, self.data, main=True) + + self.assertEqual(self.ax.plot.call_count, 6) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 1) + self.ax.set_ylim.assert_not_called() + +class AltDispersionTest(unittest.TestCase): + def setUp(self): + # warnings ignored as there are tonnes, likely due to random + # input data to pymatgen (but filtering pymatgen warnings failed). + warnings.simplefilter('ignore') + + import os, re + cwd = os.getcwd() + self.poscar = re.match('^.*ThermoPlotter', cwd).group() + '/tests/data/POSCAR' + self.data = {'qpoint': [[0, 1, 2.1], + [3.2, 0.9, 2], + [0.1, 0, 0.1], + [1, 1, 1], + [4, 1, 0]], + 'mode_kappa': [[1, 2, 3], + [2, 1, 3], + [1, 2, 1], + [2, 1, 3], + [0, 3, 4]], + 'temperature': [11], + 'meta': {}} + self.pdata = {'x': [0, 1, 2, 3], + 'qpoint': [[0, 1, 2], + [3, 1, 2], + [0, 0, 0], + [1, 1, 1]], + 'frequency': [[0, 1, 2], + [2, 1, 0], + [3, 2, 1], + [1, 2, 3]], + 'tick_position': [0, 3], + 'tick_label': ['A', 'B'], + 'meta': {}} + self.ax = MagicMock() + + @patch.object(tp.data.utilities, 'resolve') + def test_default(self, mock_resolve): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + mock_resolve.return_value = self.data + + phonons.add_alt_dispersion(self.ax, self.data, self.pdata, + 'mode_kappa', main=True, smoothing=1, + poscar=self.poscar) + + self.assertEqual(self.ax.plot.call_count, 3) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 3) + self.ax.set_ylim.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + def test_bandmin(self, mock_resolve): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + mock_resolve.return_value = self.data + + phonons.add_alt_dispersion(self.ax, self.data, self.pdata, + 'mode_kappa', main=True, smoothing=1, + poscar=self.poscar, bandmin=1) + + self.assertEqual(self.ax.plot.call_count, 2) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 3) + self.ax.set_ylim.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + def test_bandmax(self, mock_resolve): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + mock_resolve.return_value = self.data + + phonons.add_alt_dispersion(self.ax, self.data, self.pdata, + 'mode_kappa', main=True, smoothing=1, + poscar=self.poscar, bandmax=1) + + self.ax.plot.assert_called_once() + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 3) + self.ax.set_ylim.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + def test_not_main(self, mock_resolve): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + mock_resolve.return_value = self.data + + phonons.add_alt_dispersion(self.ax, self.data, self.pdata, + 'mode_kappa', main=False, smoothing=1, + poscar=self.poscar) + + self.assertEqual(self.ax.plot.call_count, 3) + self.ax.set_xlabel.assert_not_called() + self.ax.set_ylabel.assert_not_called() + self.ax.set_xlim.assert_not_called() + self.ax.set_ylim.assert_not_called() + +class ProjectedDispersionTest(unittest.TestCase): + def setUp(self): + # warnings ignored as there are tonnes, likely due to random + # input data to pymatgen (but filtering pymatgen warnings failed). + warnings.simplefilter('ignore') + import os, re + cwd = os.getcwd() + self.poscar = re.match('^.*ThermoPlotter', cwd).group() + '/tests/data/POSCAR' + self.data = {'qpoint': [[0, 1, 2.1], + [3.2, 0.9, 2], + [0.1, 0, 0.1], + [1, 1, 1], + [4, 1, 0]], + 'mode_kappa': [[1, 2, 3], + [2, 1, 3], + [1, 2, 1], + [2, 1, 3], + [0, 3, 4]], + 'temperature': [11], + 'meta': {}} + self.pdata = {'x': [0, 1, 2, 3, 4, 5], + 'qpoint': [[0, 1, 2], + [3, 1, 2], + [0, 0, 0], + [3, 1, 2], + [0, 0, 0], + [1, 1, 1]], + 'frequency': [[0, 1, 2], + [2, 1, 0], + [3, 2, 1], + [2, 1, 0], + [3, 2, 1], + [1, 2, 3]], + 'tick_position': [0, 5], + 'tick_label': ['A', 'B'], + 'meta': {}} + self.ax = MagicMock() + + @patch.object(tp.data.utilities, 'resolve') + @patch.object(plt, 'colorbar') + def test_default(self, mock_colourbar, mock_resolve): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + mock_colourbar().ax.yaxis.get_scale.return_value = 'log' + mock_colourbar.reset_mock() + mock_resolve.return_value = self.data + + phonons.add_projected_dispersion(self.ax, self.data, self.pdata, + 'mode_kappa', main=True, smoothing=1, + poscar=self.poscar) + + self.assertEqual(self.ax.scatter.call_count, 3) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 5) + self.ax.set_ylim.assert_called_once() + mock_colourbar.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + @patch.object(plt, 'colorbar') + def test_bandmin(self, mock_colourbar, mock_resolve): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + mock_colourbar().ax.yaxis.get_scale.return_value = 'log' + mock_colourbar.reset_mock() + mock_resolve.return_value = self.data + + phonons.add_projected_dispersion(self.ax, self.data, self.pdata, + 'mode_kappa', main=True, smoothing=1, + poscar=self.poscar, bandmin=1) + + self.assertEqual(self.ax.scatter.call_count, 2) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 5) + self.ax.set_ylim.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + @patch.object(plt, 'colorbar') + def test_bandmax(self, mock_colourbar, mock_resolve): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + mock_colourbar().ax.yaxis.get_scale.return_value = 'log' + mock_colourbar.reset_mock() + mock_resolve.return_value = self.data + + phonons.add_projected_dispersion(self.ax, self.data, self.pdata, + 'mode_kappa', main=True, smoothing=1, + poscar=self.poscar, bandmax=1) + + self.ax.scatter.assert_called_once() + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 5) + self.ax.set_ylim.assert_called_once() + mock_colourbar.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + @patch.object(plt, 'colorbar') + def test_not_main(self, mock_colourbar, mock_resolve): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + mock_colourbar().ax.yaxis.get_scale.return_value = 'log' + mock_colourbar.reset_mock() + mock_resolve.return_value = self.data + + phonons.add_projected_dispersion(self.ax, self.data, self.pdata, + 'mode_kappa', main=False, smoothing=1, + poscar=self.poscar) + + self.assertEqual(self.ax.scatter.call_count, 3) + self.ax.set_xlabel.assert_not_called() + self.ax.set_ylabel.assert_not_called() + self.ax.set_xlim.assert_not_called() + self.ax.set_ylim.assert_not_called() + mock_colourbar.assert_called_once() + +class AltProjectedDispersionTest(unittest.TestCase): + def setUp(self): + # warnings ignored as there are tonnes, likely due to random + # input data to pymatgen (but filtering pymatgen warnings failed). + warnings.simplefilter('ignore') + import os, re + cwd = os.getcwd() + self.poscar = re.match('^.*ThermoPlotter', cwd).group() + '/tests/data/POSCAR' + self.data = {'qpoint': [[0, 1, 2.1], + [3.2, 0.9, 2], + [0.1, 0, 0.1], + [1, 1, 1], + [4, 1, 0]], + 'mode_kappa': [[1, 2, 3], + [2, 1, 3], + [1, 2, 1], + [2, 1, 3], + [0, 3, 4]], + 'temperature': [11], + 'meta': {}} + self.pdata = {'x': [0, 1, 2, 3, 4, 5], + 'qpoint': [[0, 1, 2], + [3, 1, 2], + [0, 0, 0], + [3, 1, 2], + [0, 0, 0], + [1, 1, 1]], + 'frequency': [[0, 1, 2], + [2, 1, 0], + [3, 2, 1], + [2, 1, 0], + [3, 2, 1], + [1, 2, 3]], + 'tick_position': [0, 5], + 'tick_label': ['A', 'B'], + 'meta': {}} + self.ax = MagicMock() + + @patch.object(tp.data.utilities, 'resolve') + @patch.object(plt, 'colorbar') + def test_default(self, mock_colourbar, mock_resolve): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + mock_colourbar().ax.yaxis.get_scale.return_value = 'log' + mock_colourbar.reset_mock() + mock_resolve.return_value = self.data + + phonons.add_alt_projected_dispersion(self.ax, self.data, self.pdata, + 'mode_kappa', 'mode_kappa', + main=True, smoothing=1, + poscar=self.poscar) + + self.assertEqual(self.ax.scatter.call_count, 3) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 5) + self.ax.set_ylim.assert_called_once() + mock_colourbar.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + @patch.object(plt, 'colorbar') + def test_bandmin(self, mock_colourbar, mock_resolve): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + mock_colourbar().ax.yaxis.get_scale.return_value = 'log' + mock_colourbar.reset_mock() + mock_resolve.return_value = self.data + + phonons.add_alt_projected_dispersion(self.ax, self.data, self.pdata, + 'mode_kappa', 'mode_kappa', + main=True, smoothing=1, + poscar=self.poscar, bandmin=1) + + self.assertEqual(self.ax.scatter.call_count, 2) + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 5) + self.ax.set_ylim.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + @patch.object(plt, 'colorbar') + def test_bandmax(self, mock_colourbar, mock_resolve): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + mock_colourbar().ax.yaxis.get_scale.return_value = 'log' + mock_colourbar.reset_mock() + mock_resolve.return_value = self.data + + phonons.add_alt_projected_dispersion(self.ax, self.data, self.pdata, + 'mode_kappa', 'mode_kappa', + main=True, smoothing=1, + poscar=self.poscar, bandmax=1) + + self.ax.scatter.assert_called_once() + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 5) + self.ax.set_ylim.assert_called_once() + mock_colourbar.assert_called_once() + + @patch.object(tp.data.utilities, 'resolve') + @patch.object(plt, 'colorbar') + def test_not_main(self, mock_colourbar, mock_resolve): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + mock_colourbar().ax.yaxis.get_scale.return_value = 'log' + mock_colourbar.reset_mock() + mock_resolve.return_value = self.data + + phonons.add_alt_projected_dispersion(self.ax, self.data, self.pdata, + 'mode_kappa', 'mode_kappa', + main=False, smoothing=1, + poscar=self.poscar) + + self.assertEqual(self.ax.scatter.call_count, 3) + self.ax.set_xlabel.assert_not_called() + self.ax.set_ylabel.assert_not_called() + self.ax.set_xlim.assert_not_called() + self.ax.set_ylim.assert_not_called() + mock_colourbar.assert_called_once() + +class WidebandTest(unittest.TestCase): + def setUp(self): + # warnings ignored as there are tonnes, likely due to random + # input data to pymatgen (but filtering pymatgen warnings failed). + warnings.simplefilter('ignore') + import os, re + cwd = os.getcwd() + self.poscar = re.match('^.*ThermoPlotter', cwd).group() + '/tests/data/POSCAR' + self.data = {'qpoint': [[0, 1, 2.1], + [3.2, 0.9, 2], + [0.1, 0, 0.1], + [1, 1, 1], + [4, 1, 0]], + 'gamma': [[1, 2, 3], + [2, 1, 3], + [1, 2, 1], + [2, 1, 3], + [0, 3, 4]], + 'temperature': [11], + 'meta': {}} + self.pdata = {'x': [0, 1, 2, 3, 4, 5], + 'qpoint': [[0, 1, 2], + [3, 1, 2], + [0, 0, 0], + [3, 1, 2], + [0, 0, 0], + [1, 1, 1]], + 'frequency': [[0, 1, 2], + [2, 1, 0], + [3, 2, 1], + [2, 1, 0], + [3, 2, 1], + [1, 2, 3]], + 'tick_position': [0, 5], + 'tick_label': ['A', 'B'], + 'meta': {}} + self.ax = MagicMock() + + @patch.object(tp.data.utilities, 'resolve') + def test_default(self, mock_resolve): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + mock_resolve.return_value = self.data + + phonons.add_wideband(self.ax, self.data, self.pdata, smoothing=1, + main=True, poscar=self.poscar) + + self.ax.pcolormesh.assert_called_once() + self.ax.set_xlabel.assert_called_once() + self.ax.set_ylabel.assert_called_once() + self.ax.set_xlim.assert_called_once_with(0, 5) + + @patch.object(tp.data.utilities, 'resolve') + def test_not_main(self, mock_resolve): + self.ax.spines['bottom'].get_linewidth().return_value = 1 + mock_resolve.return_value = self.data + + phonons.add_wideband(self.ax, self.data, self.pdata, smoothing=1, + main=False, poscar=self.poscar) + + self.ax.pcolormesh.assert_called_once() + self.ax.set_xlabel.assert_not_called() + self.ax.set_ylabel.assert_not_called() + self.ax.set_xlim.assert_not_called() + +class GetEquivalentQpointTest(unittest.TestCase): + @patch.object(np, 'dot') + def test_get_equivalent_qpoint(self, mock_dot): + qk = [[0, 1, 2.1], + [3.2, 0.9, 2], + [0.1, 0, 0.1], + [1, 1, 1], + [4, 1, 0]] + qp = [[0, 1, 2], + [3, 1, 2], + [0, 0, 0], + [1, 1, 1]] + symops = MagicMock() + def same(x, *args, **kwargs): return [x] + mock_dot.side_effect = same + + i = [phonons.get_equivalent_qpoint(qk, symops, q) for q in qp] + + self.assertEqual(i, [0, 1, 2, 3]) + self.assertEqual(mock_dot.call_count, 4) + +class TilePropertiesTest(unittest.TestCase): + def test_single(self): + p = 'a' + ps = phonons.tile_properties(p, 0, 3) + self.assertTrue((ps == ['a', 'a', 'a']).all()) + + def test_single_array(self): + p = ['a'] + ps = phonons.tile_properties(p, 0, 3) + self.assertTrue((ps == ['a', 'a', 'a']).all()) + + def test_full(self): + p = ['a', 'b', 'c'] + ps = phonons.tile_properties(p, 0, 3) + self.assertEqual(ps, p) + + def test_fill(self): + p = ['a', 'b'] + ps = phonons.tile_properties(p, 0, 3) + self.assertEqual(ps, ['a', 'b', 'b']) + + def test_subset(self): + p = ['a', 'b', 'c'] + ps = phonons.tile_properties(p, 1, 3) + self.assertEqual(ps, ['b', 'c']) + + def test_not_subset(self): + p = ['a', 'b', 'c'] + ps = phonons.tile_properties(p, 2, 4) + self.assertEqual(ps, ['a', 'b']) + +if __name__ == '__main__': unittest.main() \ No newline at end of file diff --git a/tests/test_settings.py b/tests/test_settings.py index 72f9cfc..a281d2b 100644 --- a/tests/test_settings.py +++ b/tests/test_settings.py @@ -1,13 +1,13 @@ -"""Tests the tp.settings module.""" - -import unittest -from tp import settings - -class SettingsTest(unittest.TestCase): - def test_isdict(self): - for name, func in settings.__dict__.items(): - if name in settings.__dir__(): - self.assertIsInstance(func(), dict, '{} failed.'.format(name)) - -if __name__ == '__main__': +"""Tests the tp.settings module.""" + +import unittest +from tp import settings + +class SettingsTest(unittest.TestCase): + def test_isdict(self): + for name, func in settings.__dict__.items(): + if name in settings.__dir__(): + self.assertIsInstance(func(), dict, '{} failed.'.format(name)) + +if __name__ == '__main__': unittest.main() \ No newline at end of file diff --git a/tp-large.mplstyle b/tp-large.mplstyle index 4b0f171..e9766df 100644 --- a/tp-large.mplstyle +++ b/tp-large.mplstyle @@ -1,79 +1,79 @@ -### ThermoPlotter style - -## Lines - -lines.linewidth : 2.5 -lines.markersize : 2.5 - -## Writing - -# Font -pdf.fonttype : 42 -ps.fonttype : 42 -font.family : sans-serif -font.size : 40.0 -font.sans-serif : Whitney Pro, Whitney Book Extended, Whitney Book, Helvetica, Arial, Liberation Sans, Andale Sans -text.usetex : False -mathtext.fontset : stixsans -mathtext.default : regular - -# Relative text size - -xtick.labelsize : medium -ytick.labelsize : medium -axes.labelsize : medium -legend.fontsize : medium - -# Ticks - -axes.formatter.limits : -5, 5 -axes.formatter.min_exponent : 0 - -## Borders - -# Spines - -axes.linewidth : 1 -axes.grid : False -axes.spines.left : True -axes.spines.right : True -axes.spines.top : True -axes.spines.bottom : True - -# Ticks - -xtick.top : False -xtick.bottom : True -xtick.labeltop : False -xtick.labelbottom : True -xtick.major.size : 10 -xtick.minor.size : 5 -xtick.major.width : 1 -xtick.minor.width : 1 -xtick.direction : in -xtick.minor.visible : True -xtick.alignment : center -xtick.major.pad : 10 -ytick.major.pad : 10 - -ytick.left : True -ytick.right : False -ytick.labelleft : True -ytick.labelright : False -ytick.major.size : 10 -ytick.minor.size : 5 -ytick.major.width : 1 -ytick.minor.width : 1 -ytick.direction : in -ytick.minor.visible : True -ytick.alignment : center_baseline - -## Legend - -legend.frameon : False - -## Figure - -figure.dpi : 500 -figure.frameon : False -savefig.bbox : tight +### ThermoPlotter style + +## Lines + +lines.linewidth : 2.5 +lines.markersize : 2.5 + +## Writing + +# Font +pdf.fonttype : 42 +ps.fonttype : 42 +font.family : sans-serif +font.size : 40.0 +font.sans-serif : Whitney Pro, Whitney Book Extended, Whitney Book, Helvetica, Arial, Liberation Sans, Andale Sans +text.usetex : False +mathtext.fontset : stixsans +mathtext.default : regular + +# Relative text size + +xtick.labelsize : medium +ytick.labelsize : medium +axes.labelsize : medium +legend.fontsize : medium + +# Ticks + +axes.formatter.limits : -5, 5 +axes.formatter.min_exponent : 0 + +## Borders + +# Spines + +axes.linewidth : 1 +axes.grid : False +axes.spines.left : True +axes.spines.right : True +axes.spines.top : True +axes.spines.bottom : True + +# Ticks + +xtick.top : False +xtick.bottom : True +xtick.labeltop : False +xtick.labelbottom : True +xtick.major.size : 10 +xtick.minor.size : 5 +xtick.major.width : 1 +xtick.minor.width : 1 +xtick.direction : in +xtick.minor.visible : True +xtick.alignment : center +xtick.major.pad : 10 +ytick.major.pad : 10 + +ytick.left : True +ytick.right : False +ytick.labelleft : True +ytick.labelright : False +ytick.major.size : 10 +ytick.minor.size : 5 +ytick.major.width : 1 +ytick.minor.width : 1 +ytick.direction : in +ytick.minor.visible : True +ytick.alignment : center_baseline + +## Legend + +legend.frameon : False + +## Figure + +figure.dpi : 500 +figure.frameon : False +savefig.bbox : tight diff --git a/tp.mplstyle b/tp.mplstyle index ef9e01a..814725f 100644 --- a/tp.mplstyle +++ b/tp.mplstyle @@ -1,77 +1,77 @@ -### ThermoPlotter style - -## Lines - -lines.linewidth : 1 -lines.markersize : 1 - -## Writing - -# Font -pdf.fonttype : 42 -ps.fonttype : 42 -font.family : sans-serif -font.size : 8.0 -font.sans-serif : Whitney Pro, Whitney Book Extended, Whitney Book, Helvetica, Arial, Liberation Sans, Andale Sans -text.usetex : False -mathtext.fontset : stixsans -mathtext.default : regular - -# Relative text size - -xtick.labelsize : medium -ytick.labelsize : medium -axes.labelsize : medium -legend.fontsize : medium - -# Ticks - -axes.formatter.limits : -5, 5 -axes.formatter.min_exponent : 0 - -## Borders - -# Spines - -axes.linewidth : 0.4 -axes.grid : False -axes.spines.left : True -axes.spines.right : True -axes.spines.top : True -axes.spines.bottom : True - -# Ticks - -xtick.top : False -xtick.bottom : True -xtick.labeltop : False -xtick.labelbottom : True -xtick.major.size : 4 -xtick.minor.size : 2 -xtick.major.width : 0.4 -xtick.minor.width : 0.4 -xtick.direction : in -xtick.minor.visible : True -xtick.alignment : center - -ytick.left : True -ytick.right : False -ytick.labelleft : True -ytick.labelright : False -ytick.major.size : 4 -ytick.minor.size : 2 -ytick.major.width : 0.4 -ytick.minor.width : 0.4 -ytick.direction : in -ytick.minor.visible : True -ytick.alignment : center_baseline - -## Legend - -legend.frameon : False - -## Figure - -figure.dpi : 500 -figure.frameon : False -savefig.bbox : tight +### ThermoPlotter style + +## Lines + +lines.linewidth : 1 +lines.markersize : 1 + +## Writing + +# Font +pdf.fonttype : 42 +ps.fonttype : 42 +font.family : sans-serif +font.size : 8.0 +font.sans-serif : Whitney Pro, Whitney Book Extended, Whitney Book, Helvetica, Arial, Liberation Sans, Andale Sans +text.usetex : False +mathtext.fontset : stixsans +mathtext.default : regular + +# Relative text size + +xtick.labelsize : medium +ytick.labelsize : medium +axes.labelsize : medium +legend.fontsize : medium + +# Ticks + +axes.formatter.limits : -5, 5 +axes.formatter.min_exponent : 0 + +## Borders + +# Spines + +axes.linewidth : 0.4 +axes.grid : False +axes.spines.left : True +axes.spines.right : True +axes.spines.top : True +axes.spines.bottom : True + +# Ticks + +xtick.top : False +xtick.bottom : True +xtick.labeltop : False +xtick.labelbottom : True +xtick.major.size : 4 +xtick.minor.size : 2 +xtick.major.width : 0.4 +xtick.minor.width : 0.4 +xtick.direction : in +xtick.minor.visible : True +xtick.alignment : center + +ytick.left : True +ytick.right : False +ytick.labelleft : True +ytick.labelright : False +ytick.major.size : 4 +ytick.minor.size : 2 +ytick.major.width : 0.4 +ytick.minor.width : 0.4 +ytick.direction : in +ytick.minor.visible : True +ytick.alignment : center_baseline + +## Legend + +legend.frameon : False + +## Figure + +figure.dpi : 500 +figure.frameon : False +savefig.bbox : tight diff --git a/tp/README.rst b/tp/README.rst index 435e7ac..d8ccefd 100644 --- a/tp/README.rst +++ b/tp/README.rst @@ -1,50 +1,50 @@ ----------------- -``calculate.py`` ----------------- - -This module contains functions for calculating some properties used in -ThermoPlotter. - ---------------- -``settings.py`` ---------------- - -``settings.py`` contains the default style sheet, tick locators -and axis labels, as well as a means to convert the units on loading -It can load in custom defaults from ``~/.config/tprc.yaml``, to enable -you to plot in your own style. - --------- -``axes`` --------- - -Contains pre-sized axes. The ``small`` roughly follow Nature -guidelines, while the ``large`` axes look better for posters and -presentations. - --------- -``data`` --------- - -Contains modules that run, load, parse and save data. - --------- -``plot`` --------- - -Contains modules that plot data, as well as colourmap generators and -functions which aid or enhance plotting. Plotting functions can read in -defaults from ``~/.config/tprc.yaml``. - ---------- -``setup`` ---------- - -Functions to aid with setting up calculations. Currently geared towards -electronic property calculations using VASP. - -------- -``cli`` -------- - +---------------- +``calculate.py`` +---------------- + +This module contains functions for calculating some properties used in +ThermoPlotter. + +--------------- +``settings.py`` +--------------- + +``settings.py`` contains the default style sheet, tick locators +and axis labels, as well as a means to convert the units on loading +It can load in custom defaults from ``~/.config/tprc.yaml``, to enable +you to plot in your own style. + +-------- +``axes`` +-------- + +Contains pre-sized axes. The ``small`` roughly follow Nature +guidelines, while the ``large`` axes look better for posters and +presentations. + +-------- +``data`` +-------- + +Contains modules that run, load, parse and save data. + +-------- +``plot`` +-------- + +Contains modules that plot data, as well as colourmap generators and +functions which aid or enhance plotting. Plotting functions can read in +defaults from ``~/.config/tprc.yaml``. + +--------- +``setup`` +--------- + +Functions to aid with setting up calculations. Currently geared towards +electronic property calculations using VASP. + +------- +``cli`` +------- + Provides a command-line interface. \ No newline at end of file diff --git a/tp/__init__.py b/tp/__init__.py index 823f2ec..0443277 100644 --- a/tp/__init__.py +++ b/tp/__init__.py @@ -1,12 +1,12 @@ -"""Everything. - -Modules -------- - - calculate - tools for calculating derived properties and interpolating - settings - default values and metadata -""" - -from . import settings, axes, calculate, data, plot, setup, cli +"""Everything. + +Modules +------- + + calculate + tools for calculating derived properties and interpolating + settings + default values and metadata +""" + +from . import settings, axes, calculate, data, plot, setup, cli diff --git a/tp/axes/README.rst b/tp/axes/README.rst index eb62a0f..d42610e 100644 --- a/tp/axes/README.rst +++ b/tp/axes/README.rst @@ -1,28 +1,28 @@ -Please see the `examples`_. - -.. _examples: https://github.com/smtg-ucl/ThermoPlotter/tree/master/examples - -Pre-sized axes for plotting convenience. Many users may want to ignore -this module. - -The names are descriptive and split into modules by size. ``small`` has -axes sized for papers and the like, and roughly follows the Nature -guidelines, while ``large`` axes are higher quality and have relatively -much larger text, which work well for presentations and posters but can -take much longer to render. - -Each function returns a figure, a set of axes or a list of sets of axes -if there are more than one, and a function to add a legend. The -function takes all the normal ax.legend options, excluding ``loc`` and -``bbox_to_anchor``, as well as ``location``, which determines the -legend position (e.g. ``above``), and if there are multiple axes, -``custom``, which allows ``handles`` and ``labels`` to be set manually. -Arrays of axes are in the shape of the axes, i.e. ``four_square`` -returns a 2x2 array of axes. - -``legend`` contains helper functions for the other modules, but may -also be useful to people using their own axes layouts. -``legend.consolidate``, for example, takes the legend entries from a -list of axes and combines them, removing duplicates; and -``legend.alphabetise`` labels each set of axes with a letter or number -from several preset sequences, or something of your choice. +Please see the `examples`_. + +.. _examples: https://github.com/smtg-ucl/ThermoPlotter/tree/master/examples + +Pre-sized axes for plotting convenience. Many users may want to ignore +this module. + +The names are descriptive and split into modules by size. ``small`` has +axes sized for papers and the like, and roughly follows the Nature +guidelines, while ``large`` axes are higher quality and have relatively +much larger text, which work well for presentations and posters but can +take much longer to render. + +Each function returns a figure, a set of axes or a list of sets of axes +if there are more than one, and a function to add a legend. The legend +function takes all the normal ax.legend options, excluding ``loc`` and +``bbox_to_anchor``, as well as ``location``, which determines the +legend position (e.g. ``above``), and if there are multiple axes, +``custom``, which allows ``handles`` and ``labels`` to be set manually. +Arrays of axes are in the shape of the axes, i.e. ``four_square`` +returns a 2x2 array of axes. + +``legend`` contains helper functions for the other modules, but may +also be useful to people using their own axes layouts. +``legend.consolidate``, for example, takes the legend entries from a +list of axes and combines them, removing duplicates; and +``legend.alphabetise`` labels each set of axes with a letter or number +from several preset sequences, or something of your choice. diff --git a/tp/axes/__init__.py b/tp/axes/__init__.py index bdc2101..fe82ca4 100644 --- a/tp/axes/__init__.py +++ b/tp/axes/__init__.py @@ -1,26 +1,26 @@ -"""Provides pre-sized axes. - -The name convention is tp.axes.[size].[number](_[description]), where -decription starts with a shape if the number is greater than one, and -lists the additional things (dos, colourbar) from left to right. -The small style is based somewhat on the Nature guidelines (we can all -dream!), where the axes.small.one figure has a width of 8.6 cm. All -axes are square, and subsequent figures maintain the height of axes.one -per plot (single height plots have a height of 8.3 cm whilst double -height plots have a height of 16.6 cm, which more effectively maintains -relative scale, as colourbars etc. are normally added on the side). As -per the guidelines, font size is 8 pt. The large style uses larger axes -and relatively even larger fonts, which is better suited for -presentations, posters and non-columnated text. legend is for legend -handling, which is primarily used internally but may be useful if you -make your own axes from scratch. - -Modules -------- - - small - large - legend -""" - -from . import small, large, legend +"""Provides pre-sized axes. + +The name convention is tp.axes.[size].[number](_[description]), where +decription starts with a shape if the number is greater than one, and +lists the additional things (dos, colourbar) from left to right. +The small style is based somewhat on the Nature guidelines (we can all +dream!), where the axes.small.one figure has a width of 8.6 cm. All +axes are square, and subsequent figures maintain the height of axes.one +per plot (single height plots have a height of 8.3 cm whilst double +height plots have a height of 16.6 cm, which more effectively maintains +relative scale, as colourbars etc. are normally added on the side). As +per the guidelines, font size is 8 pt. The large style uses larger axes +and relatively even larger fonts, which is better suited for +presentations, posters and non-columnated text. legend is for legend +handling, which is primarily used internally but may be useful if you +make your own axes from scratch. + +Modules +------- + + small + large + legend +""" + +from . import small, large, legend diff --git a/tp/axes/large.py b/tp/axes/large.py index 2b33c98..688e44d 100644 --- a/tp/axes/large.py +++ b/tp/axes/large.py @@ -1,738 +1,738 @@ -"""Provides pre-sized figures for presentation-sized figures. - -Each function returns a figure, a set of axes or an array of sets of -axes and an add_legend function. The legend function comes with a -choice of positions and takes normal ax.legend arguments. Drawing large -figures is significantly slower than small ones. - -Functions ---------- - - one - one_colourbar - one_dos - one_dos_colourbar - two_h - two_h_colourbars - two_v - two_v_colourbars - three_h - three_h_colourbars - three_square - three_square_colourbars - four_square - four_square_colourbars -""" - -import matplotlib.pyplot as plt -from matplotlib.gridspec import GridSpec -import tp -import warnings - -warnings.filterwarnings("ignore", module="matplotlib") - -default_style = tp.settings.large_style() - -def one(style=[]): - """A figure with a set of axes. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig, ax = plt.subplots(figsize=(8.6, 8.3)) - - plt.subplots_adjust(left=0.15, right=0.95, - bottom=0.12, top=0.95) - - names = [['in', 'inside'], - ['out', 'outside', 'right'], - ['above'], - ['below']] - locations = [{'loc': 'center left', - 'bbox_to_anchor': (1, 0.5)}, - {'loc': 'lower center', - 'bbox_to_anchor': (0.5, 1), - 'ncol': 4}, - {'loc': 'upper center', - 'bbox_to_anchor': (0.5, -0.12), - 'ncol': 4}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') - - return fig, ax, add_legend - -def one_colourbar(style=[]): - """A figure with a set of axes and colourbar space. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig, ax = plt.subplots(figsize=(10.5, 8.3)) - - plt.subplots_adjust(left=0.14, right=0.96, - bottom=0.12, top=0.95) - - names = [['in', 'inside'], - ['out', 'outside', 'right'], - ['above'], - ['below']] - locations = [{'loc': 'center left', - 'bbox_to_anchor': (1.4, 0.5)}, - {'loc': 'lower center', - 'bbox_to_anchor': (0.5, 1), - 'ncol': 4}, - {'loc': 'upper center', - 'bbox_to_anchor': (0.5, -0.12), - 'ncol': 4}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') - - return fig, ax, add_legend - -def one_dos(style=[]): - """A figure with a set of axes and a DoS-style attachment. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(11.05, 8.3)) - grid = GridSpec(1, 4) - ax = [fig.add_subplot(grid[0, :-1]), fig.add_subplot(grid[0, -1])] - fig.__dict__['dos'] = True # Helps positioning colourbars - - plt.subplots_adjust(left=0.12, right=0.95, - bottom=0.12, top=0.95, - wspace=0) - - names = [['in', 'inside'], - ['dos'], - ['out', 'outside', 'right'], - ['above'], - ['below']] - locations = [{'axes': 1, - 'loc': 'center left', - 'bbox_to_anchor': (1, 0.5)}, - {'axes': 0, - 'loc': 'lower center', - 'bbox_to_anchor': (0.5, 1), - 'ncol': 4}, - {'axes': 0, - 'loc': 'upper center', - 'bbox_to_anchor': (0.5, -0.12), - 'ncol': 4}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') - - return fig, ax, add_legend - -def one_dos_colourbar(style=[]): - """A figure with axes, DoS-style attachment and colourbar space. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(12.15, 8.3)) - grid = GridSpec(1, 9) - ax = [fig.add_subplot(grid[0, :6]), fig.add_subplot(grid[0, 6:])] - fig.__dict__['dos'] = True # Helps positioning colourbars - - plt.subplots_adjust(left=0.1, right=0.95, - bottom=0.12, top=0.95, - wspace=0) - - names = [['in', 'inside'], - ['dos'], - ['out', 'outside', 'right'], - ['above'], - ['below']] - locations = [{'axes': 1, - 'loc': 'center left', - 'bbox_to_anchor': (1.75, 0.5)}, - {'axes': 0, - 'loc': 'lower center', - 'bbox_to_anchor': (0.5, 1), - 'ncol': 4}, - {'axes': 0, - 'loc': 'upper center', - 'bbox_to_anchor': (0.5, -0.12), - 'ncol': 4}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') - - return fig, ax, add_legend - -def two_h(style=[]): - """A figure with two sets of axes horizontally. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(18.4, 8.3)) - grid = GridSpec(1, 7) - ax = [fig.add_subplot(grid[0, :3]), fig.add_subplot(grid[0, 4:])] - - plt.subplots_adjust(left=0.08, right=0.98, - bottom=0.12, top=0.95) - - names = [['lefthand'], - ['righthand', 'in', 'inside'], - ['out', 'outside', 'right'], - ['above'], - ['below']] - locations = [{'axes': 1, - 'loc': 'center left', - 'bbox_to_anchor': (1, 0.5)}, - {'axes': 0, - 'loc': 'lower center', - 'bbox_to_anchor': (1.2, 1), - 'ncol': 8}, - {'axes': 0, - 'loc': 'upper center', - 'bbox_to_anchor': (1.2, -0.12), - 'ncol': 8}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') - - return fig, ax, add_legend - -def two_h_colourbars(style=[]): - """A figure with two sets of axes horizontally with colourbars. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(23.4, 8.3)) - grid = GridSpec(1, 12) - ax = [fig.add_subplot(grid[0, :5]), fig.add_subplot(grid[0, 7:])] - - plt.subplots_adjust(left=0.08, right=0.98, - bottom=0.12, top=0.95) - - names = [['lefthand'], - ['righthand', 'in', 'inside'], - ['out', 'outside', 'right'], - ['above'], - ['below']] - locations = [{'axes': 1, - 'loc': 'center left', - 'bbox_to_anchor': (1.4, 0.5)}, - {'axes': 0, - 'loc': 'lower center', - 'bbox_to_anchor': (1.4, 1), - 'ncol': 8}, - {'axes': 0, - 'loc': 'upper center', - 'bbox_to_anchor': (1.4, -0.12), - 'ncol': 8}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') - - return fig, ax, add_legend - -def two_v(style=[]): - """A figure with two sets of axes vertically. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(8.6, 16.8)) - grid = GridSpec(11, 1) - ax = [fig.add_subplot(grid[:5, 0]), fig.add_subplot(grid[6:, 0])] - - plt.subplots_adjust(left=0.15, right=0.95, - bottom=0.06, top=0.98) - - names = [['top', 'in', 'inside'], - ['bottom'], - ['out', 'outside', 'above'], - ['below']] - locations = [{'axes': 0, - 'loc': 'lower center', - 'bbox_to_anchor': (0.5, 1), - 'ncol': 4}, - {'axes': 1, - 'loc': 'upper center', - 'bbox_to_anchor': (0.5, -0.12), - 'ncol': 4}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') - - return fig, ax, add_legend - -def two_v_colourbars(style=[]): - """A figure with two sets of axes vertically with colourbars. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(10.7, 16.8)) - grid = GridSpec(11, 1) - ax = [fig.add_subplot(grid[:5, 0]), fig.add_subplot(grid[6:, 0])] - - plt.subplots_adjust(left=0.15, right=0.95, - bottom=0.06, top=0.98) - - names = [['top', 'in', 'inside'], - ['bottom'], - ['out', 'outside', 'above'], - ['below']] - locations = [{'axes': 0, - 'loc': 'lower center', - 'bbox_to_anchor': (0.5, 1), - 'ncol': 4}, - {'axes': 1, - 'loc': 'upper center', - 'bbox_to_anchor': (0.5, -0.12), - 'ncol': 4}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') - - return fig, ax, add_legend - -def three_h(style=[]): - """A figure with three sets of axes horizontally. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(28.7, 8.3)) - grid = GridSpec(1, 38) - ax = [fig.add_subplot(grid[0, :10]), - fig.add_subplot(grid[0, 14:24]), - fig.add_subplot(grid[0, 28:])] - - plt.subplots_adjust(left=0.06, right=0.98, - bottom=0.12, top=0.95) - - names = [['lefthand'], - ['middle', 'centre', 'center'], - ['righthand', 'in', 'inside'], - ['right'], - ['above', 'outside', 'out'], - ['below']] - locations = [{'axes': 2, - 'loc': 'center left', - 'bbox_to_anchor': (1.29, 0.5)}, - {'axes': 1, - 'loc': 'lower center', - 'bbox_to_anchor': (0.5, 1), - 'ncol': 8}, - {'axes': 1, - 'loc': 'upper center', - 'bbox_to_anchor': (0.5, -0.12), - 'ncol': 8}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') - - return fig, ax, add_legend - -def three_h_colourbars(style=[]): - """A figure with three sets of axes horizontally and colourbars. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(36.2, 8.3)) - grid = GridSpec(1, 19) - ax = [fig.add_subplot(grid[0, :5]), - fig.add_subplot(grid[0, 7:12]), - fig.add_subplot(grid[0, 14:])] - - plt.subplots_adjust(left=0.06, right=0.98, - bottom=0.12, top=0.95) - - names = [['lefthand'], - ['middle', 'centre', 'center'], - ['righthand', 'in', 'inside'], - ['right'], - ['above', 'outside', 'out'], - ['below']] - locations = [{'axes': 2, - 'loc': 'center left', - 'bbox_to_anchor': (1.29, 0.5)}, - {'axes': 1, - 'loc': 'lower center', - 'bbox_to_anchor': (0.5, 1), - 'ncol': 8}, - {'axes': 1, - 'loc': 'upper center', - 'bbox_to_anchor': (0.5, -0.12), - 'ncol': 8}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') - - return fig, ax, add_legend - -def three_square(style=[], blank=2): - """Axes in a square with one missing. - - The legend is placed in the blank space by default. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - blank : int, optional - empty quadrant (numbered left to right then top to bottom). - - Returns - ------- - - figure - figure. - list - axes. - function - function to add a pre-positioned legend. - """ - - assert blank in [1, 2, 3, 4] - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(18.4, 16.6)) - - grid = GridSpec(11, 7) - ax = [[None if blank == 1 else fig.add_subplot(grid[:5, :3]), - None if blank == 2 else fig.add_subplot(grid[:5, 4:])], - [None if blank == 3 else fig.add_subplot(grid[6:, :3]), - None if blank == 4 else fig.add_subplot(grid[6:, 4:])]] - - plt.subplots_adjust(left=0.1, right=0.97, - bottom=0.07, top=0.97) - - names = [['topleft'], - ['topright'], - ['bottomleft'], - ['bottomright'], - ['blank', 'empty', 'out', 'outside', str(blank)]] - axes = [1, 0, 3, 2] - bbox = [(-0.91,0.5), (1.91,0.5), (-0.91, 0.5), (1.91,0.5)] - locations = [{'axes': axes[blank-1], - 'loc': 'center', - 'bbox_to_anchor': bbox[blank-1]}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, str(blank)) - - return fig, ax, add_legend - -def three_square_colourbars(style=[], blank=2): - """Axes with colourbars in a square with one missing. - - The legend is placed in the blank space by default. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - blank : int, optional - empty quadrant (numbered left to right then top to bottom). - - Returns - ------- - - figure - figure. - list - axes. - function - function to add a pre-positioned legend. - """ - - assert blank in [1, 2, 3, 4] - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(23.4, 16.6)) - - grid = GridSpec(11, 12) - ax = [[None if blank == 1 else fig.add_subplot(grid[:5, :5]), - None if blank == 2 else fig.add_subplot(grid[:5, 7:])], - [None if blank == 3 else fig.add_subplot(grid[6:, :5]), - None if blank == 4 else fig.add_subplot(grid[6:, 7:])]] - - plt.subplots_adjust(left=0.1, right=0.97, - bottom=0.07, top=0.97) - - names = [['topleft'], - ['topright'], - ['bottomleft'], - ['bottomright'], - ['blank', 'empty', 'out', 'outside', str(blank)]] - axes = [1, 0, 3, 2] - bbox = [(-1.31, 0.5), (2.31,0.5), (-1.31, 0.5), (2.31,0.5)] - locations = [{'axes': axes[blank-1], - 'loc': 'center', - 'bbox_to_anchor': bbox[blank-1]}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, str(blank)) - - return fig, ax, add_legend - -def four_square(style=[]): - """A figure with four sets of axes in a square. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - list - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(18.5, 16.6)) - - grid = GridSpec(11,7) - ax = [[fig.add_subplot(grid[:5, :3]), fig.add_subplot(grid[:5, 4:])], - [fig.add_subplot(grid[6:, :3]), fig.add_subplot(grid[6:, 4:])]] - - plt.subplots_adjust(left=0.1, right=0.97, - bottom=0.07, top=0.97) - - names = [['topleft'], - ['topright', 'in', 'inside'], - ['bottomleft'], - ['bottomright'], - ['out', 'outside', 'right'], - ['above'], - ['below']] - locations = [{'axes': 1, - 'loc': 'center left', - 'bbox_to_anchor': (1, -0.12)}, - {'axes': 0, - 'loc': 'lower center', - 'bbox_to_anchor': (1.2, 1), - 'ncol': 8}, - {'axes': 2, - 'loc': 'upper center', - 'bbox_to_anchor': (1.2, -0.12), - 'ncol': 8}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') - - return fig, ax, add_legend - -def four_square_colourbars(style=[]): - """A figure with four sets of axes with colourbars in a square. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - list - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(23.4, 16.6)) - - grid = GridSpec(11,12) - ax = [[fig.add_subplot(grid[:5, :5]), fig.add_subplot(grid[:5, 7:])], - [fig.add_subplot(grid[6:, :5]), fig.add_subplot(grid[6:, 7:])]] - - plt.subplots_adjust(left=0.1, right=0.97, - bottom=0.07, top=0.97) - - names = [['topleft'], - ['topright', 'in', 'inside'], - ['bottomleft'], - ['bottomright'], - ['out', 'outside', 'right'], - ['above'], - ['below']] - locations = [{'axes': 1, - 'loc': 'center left', - 'bbox_to_anchor': (1, -0.12)}, - {'axes': 0, - 'loc': 'lower center', - 'bbox_to_anchor': (1.4, 1), - 'ncol': 8}, - {'axes': 2, - 'loc': 'upper center', - 'bbox_to_anchor': (1.4, -0.12), - 'ncol': 8}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') - - return fig, ax, add_legend +"""Provides pre-sized figures for presentation-sized figures. + +Each function returns a figure, a set of axes or an array of sets of +axes and an add_legend function. The legend function comes with a +choice of positions and takes normal ax.legend arguments. Drawing large +figures is significantly slower than small ones. + +Functions +--------- + + one + one_colourbar + one_dos + one_dos_colourbar + two_h + two_h_colourbars + two_v + two_v_colourbars + three_h + three_h_colourbars + three_square + three_square_colourbars + four_square + four_square_colourbars +""" + +import matplotlib.pyplot as plt +from matplotlib.gridspec import GridSpec +import tp +import warnings + +warnings.filterwarnings("ignore", module="matplotlib") + +default_style = tp.settings.large_style() + +def one(style=[]): + """A figure with a set of axes. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig, ax = plt.subplots(figsize=(8.6, 8.3)) + + plt.subplots_adjust(left=0.15, right=0.95, + bottom=0.12, top=0.95) + + names = [['in', 'inside'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'loc': 'center left', + 'bbox_to_anchor': (1, 0.5)}, + {'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.12), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') + + return fig, ax, add_legend + +def one_colourbar(style=[]): + """A figure with a set of axes and colourbar space. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig, ax = plt.subplots(figsize=(10.5, 8.3)) + + plt.subplots_adjust(left=0.14, right=0.96, + bottom=0.12, top=0.95) + + names = [['in', 'inside'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'loc': 'center left', + 'bbox_to_anchor': (1.4, 0.5)}, + {'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.12), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') + + return fig, ax, add_legend + +def one_dos(style=[]): + """A figure with a set of axes and a DoS-style attachment. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(11.05, 8.3)) + grid = GridSpec(1, 4) + ax = [fig.add_subplot(grid[0, :-1]), fig.add_subplot(grid[0, -1])] + fig.__dict__['dos'] = True # Helps positioning colourbars + + plt.subplots_adjust(left=0.12, right=0.95, + bottom=0.12, top=0.95, + wspace=0) + + names = [['in', 'inside'], + ['dos'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1, 0.5)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'axes': 0, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.12), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') + + return fig, ax, add_legend + +def one_dos_colourbar(style=[]): + """A figure with axes, DoS-style attachment and colourbar space. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(12.15, 8.3)) + grid = GridSpec(1, 9) + ax = [fig.add_subplot(grid[0, :6]), fig.add_subplot(grid[0, 6:])] + fig.__dict__['dos'] = True # Helps positioning colourbars + + plt.subplots_adjust(left=0.1, right=0.95, + bottom=0.12, top=0.95, + wspace=0) + + names = [['in', 'inside'], + ['dos'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1.75, 0.5)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'axes': 0, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.12), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') + + return fig, ax, add_legend + +def two_h(style=[]): + """A figure with two sets of axes horizontally. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(18.4, 8.3)) + grid = GridSpec(1, 7) + ax = [fig.add_subplot(grid[0, :3]), fig.add_subplot(grid[0, 4:])] + + plt.subplots_adjust(left=0.08, right=0.98, + bottom=0.12, top=0.95) + + names = [['lefthand'], + ['righthand', 'in', 'inside'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1, 0.5)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (1.2, 1), + 'ncol': 8}, + {'axes': 0, + 'loc': 'upper center', + 'bbox_to_anchor': (1.2, -0.12), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend + +def two_h_colourbars(style=[]): + """A figure with two sets of axes horizontally with colourbars. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(23.4, 8.3)) + grid = GridSpec(1, 12) + ax = [fig.add_subplot(grid[0, :5]), fig.add_subplot(grid[0, 7:])] + + plt.subplots_adjust(left=0.08, right=0.98, + bottom=0.12, top=0.95) + + names = [['lefthand'], + ['righthand', 'in', 'inside'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1.4, 0.5)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (1.4, 1), + 'ncol': 8}, + {'axes': 0, + 'loc': 'upper center', + 'bbox_to_anchor': (1.4, -0.12), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend + +def two_v(style=[]): + """A figure with two sets of axes vertically. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(8.6, 16.8)) + grid = GridSpec(11, 1) + ax = [fig.add_subplot(grid[:5, 0]), fig.add_subplot(grid[6:, 0])] + + plt.subplots_adjust(left=0.15, right=0.95, + bottom=0.06, top=0.98) + + names = [['top', 'in', 'inside'], + ['bottom'], + ['out', 'outside', 'above'], + ['below']] + locations = [{'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'axes': 1, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.12), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend + +def two_v_colourbars(style=[]): + """A figure with two sets of axes vertically with colourbars. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(10.7, 16.8)) + grid = GridSpec(11, 1) + ax = [fig.add_subplot(grid[:5, 0]), fig.add_subplot(grid[6:, 0])] + + plt.subplots_adjust(left=0.15, right=0.95, + bottom=0.06, top=0.98) + + names = [['top', 'in', 'inside'], + ['bottom'], + ['out', 'outside', 'above'], + ['below']] + locations = [{'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'axes': 1, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.12), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend + +def three_h(style=[]): + """A figure with three sets of axes horizontally. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(28.7, 8.3)) + grid = GridSpec(1, 38) + ax = [fig.add_subplot(grid[0, :10]), + fig.add_subplot(grid[0, 14:24]), + fig.add_subplot(grid[0, 28:])] + + plt.subplots_adjust(left=0.06, right=0.98, + bottom=0.12, top=0.95) + + names = [['lefthand'], + ['middle', 'centre', 'center'], + ['righthand', 'in', 'inside'], + ['right'], + ['above', 'outside', 'out'], + ['below']] + locations = [{'axes': 2, + 'loc': 'center left', + 'bbox_to_anchor': (1.29, 0.5)}, + {'axes': 1, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 8}, + {'axes': 1, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.12), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend + +def three_h_colourbars(style=[]): + """A figure with three sets of axes horizontally and colourbars. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(36.2, 8.3)) + grid = GridSpec(1, 19) + ax = [fig.add_subplot(grid[0, :5]), + fig.add_subplot(grid[0, 7:12]), + fig.add_subplot(grid[0, 14:])] + + plt.subplots_adjust(left=0.06, right=0.98, + bottom=0.12, top=0.95) + + names = [['lefthand'], + ['middle', 'centre', 'center'], + ['righthand', 'in', 'inside'], + ['right'], + ['above', 'outside', 'out'], + ['below']] + locations = [{'axes': 2, + 'loc': 'center left', + 'bbox_to_anchor': (1.29, 0.5)}, + {'axes': 1, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 8}, + {'axes': 1, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.12), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend + +def three_square(style=[], blank=2): + """Axes in a square with one missing. + + The legend is placed in the blank space by default. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + blank : int, optional + empty quadrant (numbered left to right then top to bottom). + + Returns + ------- + + figure + figure. + list + axes. + function + function to add a pre-positioned legend. + """ + + assert blank in [1, 2, 3, 4] + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(18.4, 16.6)) + + grid = GridSpec(11, 7) + ax = [[None if blank == 1 else fig.add_subplot(grid[:5, :3]), + None if blank == 2 else fig.add_subplot(grid[:5, 4:])], + [None if blank == 3 else fig.add_subplot(grid[6:, :3]), + None if blank == 4 else fig.add_subplot(grid[6:, 4:])]] + + plt.subplots_adjust(left=0.1, right=0.97, + bottom=0.07, top=0.97) + + names = [['topleft', 'q2'], + ['topright', 'q1'], + ['bottomleft', 'q3'], + ['bottomright','q4'], + ['blank', 'empty', 'out', 'outside', str(blank)]] + axes = [1, 0, 3, 2] + bbox = [(-0.91,0.5), (1.91,0.5), (-0.91, 0.5), (1.91,0.5)] + locations = [{'axes': axes[blank-1], + 'loc': 'center', + 'bbox_to_anchor': bbox[blank-1]}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, str(blank)) + + return fig, ax, add_legend + +def three_square_colourbars(style=[], blank=2): + """Axes with colourbars in a square with one missing. + + The legend is placed in the blank space by default. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + blank : int, optional + empty quadrant (numbered left to right then top to bottom). + + Returns + ------- + + figure + figure. + list + axes. + function + function to add a pre-positioned legend. + """ + + assert blank in [1, 2, 3, 4] + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(23.4, 16.6)) + + grid = GridSpec(11, 12) + ax = [[None if blank == 1 else fig.add_subplot(grid[:5, :5]), + None if blank == 2 else fig.add_subplot(grid[:5, 7:])], + [None if blank == 3 else fig.add_subplot(grid[6:, :5]), + None if blank == 4 else fig.add_subplot(grid[6:, 7:])]] + + plt.subplots_adjust(left=0.1, right=0.97, + bottom=0.07, top=0.97) + + names = [['topleft'], + ['topright'], + ['bottomleft'], + ['bottomright'], + ['blank', 'empty', 'out', 'outside', str(blank)]] + axes = [1, 0, 3, 2] + bbox = [(-1.31, 0.5), (2.31,0.5), (-1.31, 0.5), (2.31,0.5)] + locations = [{'axes': axes[blank-1], + 'loc': 'center', + 'bbox_to_anchor': bbox[blank-1]}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, str(blank)) + + return fig, ax, add_legend + +def four_square(style=[]): + """A figure with four sets of axes in a square. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + list + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(18.5, 16.6)) + + grid = GridSpec(11,7) + ax = [[fig.add_subplot(grid[:5, :3]), fig.add_subplot(grid[:5, 4:])], + [fig.add_subplot(grid[6:, :3]), fig.add_subplot(grid[6:, 4:])]] + + plt.subplots_adjust(left=0.1, right=0.97, + bottom=0.07, top=0.97) + + names = [['topleft'], + ['topright', 'in', 'inside'], + ['bottomleft'], + ['bottomright'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1, -0.12)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (1.2, 1), + 'ncol': 8}, + {'axes': 2, + 'loc': 'upper center', + 'bbox_to_anchor': (1.2, -0.12), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend + +def four_square_colourbars(style=[]): + """A figure with four sets of axes with colourbars in a square. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + list + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(23.4, 16.6)) + + grid = GridSpec(11,12) + ax = [[fig.add_subplot(grid[:5, :5]), fig.add_subplot(grid[:5, 7:])], + [fig.add_subplot(grid[6:, :5]), fig.add_subplot(grid[6:, 7:])]] + + plt.subplots_adjust(left=0.1, right=0.97, + bottom=0.07, top=0.97) + + names = [['topleft'], + ['topright', 'in', 'inside'], + ['bottomleft'], + ['bottomright'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1, -0.12)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (1.4, 1), + 'ncol': 8}, + {'axes': 2, + 'loc': 'upper center', + 'bbox_to_anchor': (1.4, -0.12), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend diff --git a/tp/axes/legend.py b/tp/axes/legend.py index fa94d78..e0c47ad 100644 --- a/tp/axes/legend.py +++ b/tp/axes/legend.py @@ -1,284 +1,286 @@ -"""Functions for dealing with legends. - -Functions ---------- - - consolidate - combine legends. - add_add_legend - add add_legend function. - alphabetise - alphabetises or enumerates axes. -""" - -import numpy as np -import tp - -def consolidate(axes): - """Combine legends. - - Also removes duplicates. - - Arguments - --------- - - axes : array-like - axes to combine the legends for. - - Returns - ------- - - array-like - legend handles. - array-like - legend labels. - """ - - axes = np.ravel(axes) - handles = [] - labels = [] - - for ax in axes: - if ax is not None: - h, l = ax.get_legend_handles_labels() - for i in range(len(l)-1, -1, -1): - if l[i] in labels: - del h[i]; del l[i] - handles.extend(h) - labels.extend(l) - - return handles, labels - -def add_add_legend(ax, locations, names, defloc): - """Adds an add_legend function. - - Arguments - --------- - - ax : list or axes - axes to add add_legend to. - locations : list of dicts - outside-axes legend arguments (loc and bbox_to_anchor) and - axes ordinal (e.g. 'axes': 0, if there is more than one) in - a flat array in the order of the flattened axes array by row. - names : list of lists - names of locations in an flat array in the order of the - flattened axes array by row, with additional locations in - order at the end. Ordinal integers added automatically. - defloc : str - default location name. - - Returns - ------- - - function - add_legend. - """ - - ax = np.ravel(ax) - for i in range(len(ax)): - names[i].append(str(i+1)) - namestr = ' or '.join(['/ '.join(n) for n in names]) - exceptstr = 'location must be {}.'.format(namestr) - for l in locations: - if 'ncol' not in l: - l['ncol'] = 1 - - if len(ax) > 1: - def add_legend(location=defloc, custom=False, *args, **kwargs): - - if isinstance(location, (int, float)): - location = str(location) - if 'ncol' in kwargs: - for l in locations: - l['ncol'] = kwargs['ncol'] - del kwargs['ncol'] - - fin = False - if custom: - for i, a in enumerate(ax): - if a is not None and location in names[i]: - legend = a.legend(loc='best', *args, **kwargs) - fin = True - break - if not fin: - for j, l in enumerate(locations): - if location in names[i+j+1]: - legend = ax[l['axes']].legend(loc=l['loc'], - bbox_to_anchor=l['bbox_to_anchor'], - ncol=l['ncol'], *args, **kwargs) - fin = True - break - if not fin: - raise Exception(exceptstr) - else: - handles, labels = tp.axes.legend.consolidate(ax) - for i, a in enumerate(ax): - if a is not None and location in names[i]: - legend = a.legend(loc='best', handles=handles, - labels=labels, - ncol=locations[i]['ncol'], - *args, **kwargs) - fin = True - break - if not fin: - for j, l in enumerate(locations): - if location in names[i+j+1]: - legend = ax[l['axes']].legend(loc=l['loc'], - bbox_to_anchor=l['bbox_to_anchor'], - handles=handles, labels=labels, - ncol=l['ncol'], *args, **kwargs) - fin = True - break - if not fin: - raise Exception(exceptstr) - - return legend - - customstr = \ - """custom : bool, optional - enable manual editing of handles and labels arguments. - Default: False. - """ - - else: - def add_legend(location=defloc, *args, **kwargs): - - if isinstance(location, (int, float)): - location = str(location) - if 'ncol' in kwargs: - for l in locations: - l['ncol'] = kwargs['ncol'] - del kwargs['ncol'] - - fin = False - for i, a in enumerate(ax): - if location in names[i]: - legend = a.legend(loc='best', ncol=locations[i]['ncol'], - *args, **kwargs) - fin = True - break - if not fin: - for j, l in enumerate(locations): - if location in names[i+j+1]: - legend = ax[0].legend(loc=l['loc'], - bbox_to_anchor=l['bbox_to_anchor'], - ncol=l['ncol'], *args, **kwargs) - fin = True - break - if not fin: - raise Exception(exceptstr) - - return legend - - customstr = '' - - # docstrings don't accept str.format the normal way :( - add_legend.__doc__ ="""Adds a pre-positioned legend. - - Accepts all normal plt.legend inputs (title etc.) except loc - and bbox_to_anchor. - - Arguments - --------- - - location : str, optional - legend location. Accepts {}. Default: {}. - {}*args, **kwargs - passed to ax.legend. - - Returns - ------- - - legend - legend. - """.format(namestr, defloc, customstr) - - return add_legend - -def alphabetise(ax, labels=None, preset='latin', prefix='', suffix='', - x=0., y=1.01, label_dos=True): - """Enumerates or alphabetises plot axes - - Can manually define, or some presets are available. - - Arguments - --------- - - ax : axes or list - axes to enumerate. - - labels : str or list, optional - manually defined labels. Overrides preset. - preset : str - preset label sequence. Options: - - latin - a, b, c... (default) - Latin - A, B, C... - arabic - 1, 2, 3... - roman - i, ii, iii... - Roman - I, II, III... - greek - \\alpha, \\beta, \gamma... - Greek - \Alpha, \Beta, \Gamma... - - prefix : str, optional - prefix to all labels, e.g. "(". Default: None. - suffix : str, optional - suffix to all labels, e.g. ")". Default: None. - - x : float, optional - x-position, where the axis is a scale from 0-1. Default: 0. - y : float, optional - y-position, where the axis is a scale from 0-1. Default: 1.01. - - label_dos : bool, optional - label DoS axes. Only works with tp axes. Default: True. - """ - - if isinstance(ax, list): - ax = np.ravel(ax) - else: - ax = list(ax) - - fig = ax[0].get_figure() - if 'dos' in fig.__dict__ and fig.__dict__['dos'] and not label_dos: - ax = ax[:-1] - ax = list(ax[np.where(ax != None)]) - - presets = {'latin': list('abcdefghijklmnopqrstuvwxyz'), - 'Latin': list('ABCDEFGHIJKLMNOPQRSTUVWXYZ'), - 'arabic': np.array(range(len(ax))) + 1, - 'roman': 'i ii iii iv v vi vii viii ix x ' - 'xi xii xiii xiv xv xvi xvii xviii xix xx'.split(), - 'Roman': 'I II III IV V VI VII VIII IX X ' - 'XI XII XIII XIV XV XVI XVII XVIII XIX XX'.split(), - 'greek': ['$\\alpha$', '$\\beta$', '$\gamma$', '$\delta$', - '$\\varepsilon$', '$\zeta$', '$\eta$', '$\\theta$', - '$\iota$', '$\kappa$', '$\lambda$', '$\mu$', - '$\\nu$', '$\\xi$', 'o', '$\pi$', - '$\\rho$', '$\sigma$', '$\\tau$', '$\\upsilon$', - '$\phi$', '$\chi$', '$\psi$', '$\omega$'], - 'Greek': ['A', 'B', '$\Gamma$', '$\Delta$', - 'E', 'Z', 'H', '$\Theta$', - 'I', 'K', '$\Lambda$', 'M', - 'N', '$\Xi$', 'O', '$\Pi$', - 'P', '$\Sigma$', 'T', '$\\Upsilon$', - '$\Phi$', 'X', '$\Psi$', '$\Omega$']} - - if labels is None: - labels = presets[preset][:len(ax)] - if len(labels) < len(ax): - ax = ax[:len(labels)] - - for i, a in enumerate(ax): - a.text(x, y, prefix + str(labels[i]) + suffix, ha='left', - transform=a.transAxes) - - return +"""Functions for dealing with legends. + +Functions +--------- + + consolidate + combine legends. + add_add_legend + add add_legend function. + alphabetise + alphabetises or enumerates axes. +""" + +import numpy as np +import tp + +def consolidate(axes): + """Combine legends. + + Also removes duplicates. + + Arguments + --------- + + axes : array-like + axes to combine the legends for. + + Returns + ------- + + array-like + legend handles. + array-like + legend labels. + """ + + axes = np.ravel(axes) + handles = [] + labels = [] + + for ax in axes: + if ax is not None: + h, l = ax.get_legend_handles_labels() + for i in range(len(l)-1, -1, -1): + if l[i] in labels: + del h[i]; del l[i] + handles.extend(h) + labels.extend(l) + + return handles, labels + +def add_add_legend(ax, locations, names, defloc): + """Adds an add_legend function. + + Arguments + --------- + + ax : list or axes + axes to add add_legend to. + locations : list of dicts + outside-axes legend arguments (loc and bbox_to_anchor) and + axes ordinal (e.g. 'axes': 0, if there is more than one) in + a flat array in the order of the flattened axes array by row. + names : list of lists + names of locations in an flat array in the order of the + flattened axes array by row, with additional locations in + order at the end. Ordinal integers added automatically. + defloc : str + default location name. + + Returns + ------- + + function + add_legend. + """ + + ax = np.ravel(ax) + for i in range(len(ax)): + names[i].append(str(i+1)) + namestr = ' or '.join(['/ '.join(n) for n in names]) + exceptstr = 'location must be {}.'.format(namestr) + for l in locations: + if 'ncol' not in l: + l['ncol'] = 1 + + if len(ax) > 1: + def add_legend(location=defloc, custom=False, *args, **kwargs): + # docstring is at the bottom + + if isinstance(location, (int, float)): + location = str(location) + if 'ncol' in kwargs: + for l in locations: + l['ncol'] = kwargs['ncol'] + del kwargs['ncol'] + + fin = False + if custom: + for i, a in enumerate(ax): + if a is not None and location in names[i]: + legend = a.legend(loc='best', *args, **kwargs) + fin = True + break + if not fin: + for j, l in enumerate(locations): + if location in names[i+j+1]: + legend = ax[l['axes']].legend(loc=l['loc'], + bbox_to_anchor=l['bbox_to_anchor'], + ncol=l['ncol'], *args, **kwargs) + fin = True + break + if not fin: + raise Exception(exceptstr) + else: + handles, labels = tp.axes.legend.consolidate(ax) + for i, a in enumerate(ax): + if a is not None and location in names[i]: + legend = a.legend(loc='best', handles=handles, + labels=labels, + ncol=locations[i]['ncol'], + *args, **kwargs) + fin = True + break + if not fin: + for j, l in enumerate(locations): + if location in names[i+j+1]: + legend = ax[l['axes']].legend(loc=l['loc'], + bbox_to_anchor=l['bbox_to_anchor'], + handles=handles, labels=labels, + ncol=l['ncol'], *args, **kwargs) + fin = True + break + if not fin: + raise Exception(exceptstr) + + return legend + + customstr = \ + """custom : bool, optional + enable manual editing of handles and labels arguments. + Default: False. + """ + + else: + def add_legend(location=defloc, *args, **kwargs): + # docstring is at the bottom + + if isinstance(location, (int, float)): + location = str(location) + if 'ncol' in kwargs: + for l in locations: + l['ncol'] = kwargs['ncol'] + del kwargs['ncol'] + + fin = False + for i, a in enumerate(ax): + if location in names[i]: + legend = a.legend(loc='best', ncol=locations[i]['ncol'], + *args, **kwargs) + fin = True + break + if not fin: + for j, l in enumerate(locations): + if location in names[i+j+1]: + legend = ax[0].legend(loc=l['loc'], + bbox_to_anchor=l['bbox_to_anchor'], + ncol=l['ncol'], *args, **kwargs) + fin = True + break + if not fin: + raise Exception(exceptstr) + + return legend + + customstr = '' + + # docstrings don't accept str.format the normal way :( + add_legend.__doc__ ="""Adds a pre-positioned legend. + + Accepts all normal plt.legend inputs (title etc.) except loc + and bbox_to_anchor. + + Arguments + --------- + + location : str, optional + legend location. Accepts {}. Default: {}. + {}*args, **kwargs + passed to ax.legend. + + Returns + ------- + + legend + legend. + """.format(namestr, defloc, customstr) + + return add_legend + +def alphabetise(ax, labels=None, preset='latin', prefix='', suffix='', + x=0., y=1.01, label_dos=True): + """Enumerates or alphabetises plot axes + + Can manually define, or some presets are available. + + Arguments + --------- + + ax : axes or list + axes to enumerate. + + labels : str or list, optional + manually defined labels. Overrides preset. + preset : str + preset label sequence. Options: + + latin + a, b, c... (default) + Latin + A, B, C... + arabic + 1, 2, 3... + roman + i, ii, iii... + Roman + I, II, III... + greek + \\alpha, \\beta, \gamma... + Greek + \Alpha, \Beta, \Gamma... + + prefix : str, optional + prefix to all labels, e.g. "(". Default: None. + suffix : str, optional + suffix to all labels, e.g. ")". Default: None. + + x : float, optional + x-position, where the axis is a scale from 0-1. Default: 0. + y : float, optional + y-position, where the axis is a scale from 0-1. Default: 1.01. + + label_dos : bool, optional + label DoS axes. Only works with tp axes. Default: True. + """ + + if isinstance(ax, list): + ax = np.ravel(ax) + else: + ax = list(ax) + + fig = ax[0].get_figure() + if 'dos' in fig.__dict__ and fig.__dict__['dos'] and not label_dos: + ax = ax[:-1] + ax = list(ax[np.where(ax != None)]) + + presets = {'latin': list('abcdefghijklmnopqrstuvwxyz'), + 'Latin': list('ABCDEFGHIJKLMNOPQRSTUVWXYZ'), + 'arabic': np.array(range(len(ax))) + 1, + 'roman': 'i ii iii iv v vi vii viii ix x ' + 'xi xii xiii xiv xv xvi xvii xviii xix xx'.split(), + 'Roman': 'I II III IV V VI VII VIII IX X ' + 'XI XII XIII XIV XV XVI XVII XVIII XIX XX'.split(), + 'greek': ['$\\alpha$', '$\\beta$', '$\gamma$', '$\delta$', + '$\\varepsilon$', '$\zeta$', '$\eta$', '$\\theta$', + '$\iota$', '$\kappa$', '$\lambda$', '$\mu$', + '$\\nu$', '$\\xi$', 'o', '$\pi$', + '$\\rho$', '$\sigma$', '$\\tau$', '$\\upsilon$', + '$\phi$', '$\chi$', '$\psi$', '$\omega$'], + 'Greek': ['A', 'B', '$\Gamma$', '$\Delta$', + 'E', 'Z', 'H', '$\Theta$', + 'I', 'K', '$\Lambda$', 'M', + 'N', '$\Xi$', 'O', '$\Pi$', + 'P', '$\Sigma$', 'T', '$\\Upsilon$', + '$\Phi$', 'X', '$\Psi$', '$\Omega$']} + + if labels is None: + labels = presets[preset][:len(ax)] + if len(labels) < len(ax): + ax = ax[:len(labels)] + + for i, a in enumerate(ax): + a.text(x, y, prefix + str(labels[i]) + suffix, ha='left', + transform=a.transAxes) + + return diff --git a/tp/axes/small.py b/tp/axes/small.py index 0943148..f976a9a 100644 --- a/tp/axes/small.py +++ b/tp/axes/small.py @@ -1,737 +1,737 @@ -"""Provides pre-sized figures for paper-sized figures. - -Each function returns a figure, a set of axes or an array of sets of -axes and an add_legend function. The legend function comes with a -choice of positions and takes normal ax.legend arguments. - -Functions ---------- - - one - one_colourbar - one_dos - one_dos_colourbar - two_h - two_h_colourbars - two_v - two_v_colourbars - three_h - three_h_colourbars - three_square - three_square_colourbars - four_square - four_square_colourbars -""" - -import matplotlib.pyplot as plt -from matplotlib.gridspec import GridSpec -import tp -import warnings - -warnings.filterwarnings("ignore", module="matplotlib") - -default_style = tp.settings.style() - -def one(style=[]): - """A figure with a set of axes. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig, ax = plt.subplots(figsize=(8.6/2.54, 8.3/2.54)) - - plt.subplots_adjust(left=0.15, right=0.95, - bottom=0.12, top=0.95) - - names = [['in', 'inside'], - ['out', 'outside', 'right'], - ['above'], - ['below']] - locations = [{'loc': 'center left', - 'bbox_to_anchor': (1, 0.5)}, - {'loc': 'lower center', - 'bbox_to_anchor': (0.5, 1), - 'ncol': 4}, - {'loc': 'upper center', - 'bbox_to_anchor': (0.5, -0.1), - 'ncol': 4}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') - - return fig, ax, add_legend - -def one_colourbar(style=[]): - """A figure with a set of axes and colourbar space. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig, ax = plt.subplots(figsize=(10.5/2.54, 8.3/2.54)) - - plt.subplots_adjust(left=0.14, right=0.96, - bottom=0.12, top=0.95) - - names = [['in', 'inside'], - ['out', 'outside', 'right'], - ['above'], - ['below']] - locations = [{'loc': 'center left', - 'bbox_to_anchor': (1.27, 0.5)}, - {'loc': 'lower center', - 'bbox_to_anchor': (0.5, 1), - 'ncol': 4}, - {'loc': 'upper center', - 'bbox_to_anchor': (0.5, -0.1), - 'ncol': 4}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') - - return fig, ax, add_legend - -def one_dos(style=[]): - """A figure with a set of axes and a DoS-style attachment. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(11.05/2.54, 8.3/2.54)) - grid = GridSpec(1, 4) - ax = [fig.add_subplot(grid[0, :-1]), fig.add_subplot(grid[0, -1])] - fig.__dict__['dos'] = True # Helps positioning colourbars - - plt.subplots_adjust(left=0.12, right=0.95, - bottom=0.12, top=0.95, - wspace=0) - - names = [['in', 'inside'], - ['dos'], - ['out', 'outside', 'right'], - ['above'], - ['below']] - locations = [{'axes': 1, - 'loc': 'center left', - 'bbox_to_anchor': (1, 0.5)}, - {'axes': 0, - 'loc': 'lower center', - 'bbox_to_anchor': (0.5, 1), - 'ncol': 4}, - {'axes': 0, - 'loc': 'upper center', - 'bbox_to_anchor': (0.5, -0.1), - 'ncol': 4}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') - - return fig, ax, add_legend - -def one_dos_colourbar(style=[]): - """A figure with axes, DoS-style attachment and colourbar space. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(12.2/2.54, 8.3/2.54)) - grid = GridSpec(1, 9) - ax = [fig.add_subplot(grid[0, :6]), fig.add_subplot(grid[0, 6:])] - fig.__dict__['dos'] = True # Helps positioning colourbars - - plt.subplots_adjust(left=0.1, right=0.95, - bottom=0.12, top=0.95, - wspace=0) - - names = [['in', 'inside'], - ['dos'], - ['out', 'outside', 'right'], - ['above'], - ['below']] - locations = [{'axes': 1, - 'loc': 'center left', - 'bbox_to_anchor': (1.6, 0.5)}, - {'axes': 0, - 'loc': 'lower center', - 'bbox_to_anchor': (0.5, 1), - 'ncol': 4}, - {'axes': 0, - 'loc': 'upper center', - 'bbox_to_anchor': (0.5, -0.1), - 'ncol': 4}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') - - return fig, ax, add_legend - -def two_h(style=[]): - """A figure with two sets of axes horizontally. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(17.6/2.54, 8.3/2.54)) - grid = GridSpec(1, 9) - ax = [fig.add_subplot(grid[0, :4]), fig.add_subplot(grid[0, 5:])] - - plt.subplots_adjust(left=0.08, right=0.98, - bottom=0.12, top=0.95) - - names = [['lefthand'], - ['righthand', 'in', 'inside'], - ['out', 'outside', 'right'], - ['above'], - ['below']] - locations = [{'axes': 1, - 'loc': 'center left', - 'bbox_to_anchor': (1, 0.5)}, - {'axes': 0, - 'loc': 'lower center', - 'bbox_to_anchor': (1.15, 1), - 'ncol': 8}, - {'axes': 0, - 'loc': 'upper center', - 'bbox_to_anchor': (1.15, -0.1), - 'ncol': 8}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') - - return fig, ax, add_legend - -def two_h_colourbars(style=[]): - """A figure with two sets of axes horizontally with colourbars. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(22/2.54, 8.3/2.54)) - grid = GridSpec(1, 9) - ax = [fig.add_subplot(grid[0, :4]), fig.add_subplot(grid[0, 5:])] - - plt.subplots_adjust(left=0.08, right=0.98, - bottom=0.12, top=0.95) - - names = [['lefthand'], - ['righthand', 'in', 'inside'], - ['out', 'outside', 'right'], - ['above'], - ['below']] - locations = [{'axes': 1, - 'loc': 'center left', - 'bbox_to_anchor': (1.27, 0.5)}, - {'axes': 0, - 'loc': 'lower center', - 'bbox_to_anchor': (1.4, 1), - 'ncol': 8}, - {'axes': 0, - 'loc': 'upper center', - 'bbox_to_anchor': (1.4, -0.1), - 'ncol': 8}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') - - return fig, ax, add_legend - -def two_v(style=[]): - """A figure with two sets of axes vertically. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(8.9/2.54, 16.8/2.54)) - grid = GridSpec(15, 1) - ax = [fig.add_subplot(grid[:7, 0]), fig.add_subplot(grid[8:, 0])] - - plt.subplots_adjust(left=0.15, right=0.95, - bottom=0.06, top=0.98) - - names = [['top', 'in', 'inside'], - ['bottom'], - ['out', 'outside', 'above'], - ['below']] - locations = [{'axes': 0, - 'loc': 'lower center', - 'bbox_to_anchor': (0.5, 1), - 'ncol': 4}, - {'axes': 1, - 'loc': 'upper center', - 'bbox_to_anchor': (0.5, -0.1), - 'ncol': 4}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') - - return fig, ax, add_legend - -def two_v_colourbars(style=[]): - """A figure with two sets of axes vertically with colourbars. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(11.1/2.54, 16.8/2.54)) - grid = GridSpec(15, 1) - ax = [fig.add_subplot(grid[:7, 0]), fig.add_subplot(grid[8:, 0])] - - plt.subplots_adjust(left=0.15, right=0.95, - bottom=0.06, top=0.98) - - names = [['top', 'in', 'inside'], - ['bottom'], - ['out', 'outside', 'above'], - ['below']] - locations = [{'axes': 0, - 'loc': 'lower center', - 'bbox_to_anchor': (0.5, 1), - 'ncol': 4}, - {'axes': 1, - 'loc': 'upper center', - 'bbox_to_anchor': (0.5, -0.1), - 'ncol': 4}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') - - return fig, ax, add_legend - -def three_h(style=[]): - """A figure with three sets of axes horizontally. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(27/2.54, 8.3/2.54)) - grid = GridSpec(1, 14) - ax = [fig.add_subplot(grid[0, :4]), - fig.add_subplot(grid[0, 5:9]), - fig.add_subplot(grid[0, 10:])] - - plt.subplots_adjust(left=0.06, right=0.98, - bottom=0.12, top=0.95) - - names = [['lefthand'], - ['middle', 'centre', 'center'], - ['righthand', 'in', 'inside'], - ['right'], - ['above', 'outside', 'out'], - ['below']] - locations = [{'axes': 2, - 'loc': 'center left', - 'bbox_to_anchor': (1.29, 0.5)}, - {'axes': 1, - 'loc': 'lower center', - 'bbox_to_anchor': (0.5, 1), - 'ncol': 8}, - {'axes': 1, - 'loc': 'upper center', - 'bbox_to_anchor': (0.5, -0.1), - 'ncol': 8}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') - - return fig, ax, add_legend - -def three_h_colourbars(style=[]): - """A figure with three sets of axes horizontally and colourbars. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - axes - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(33.8/2.54, 8.3/2.54)) - grid = GridSpec(1, 14) - ax = [fig.add_subplot(grid[0, :4]), - fig.add_subplot(grid[0, 5:9]), - fig.add_subplot(grid[0, 10:])] - - plt.subplots_adjust(left=0.06, right=0.98, - bottom=0.12, top=0.95) - - names = [['lefthand'], - ['middle', 'centre', 'center'], - ['righthand', 'in', 'inside'], - ['right'], - ['above', 'outside', 'out'], - ['below']] - locations = [{'axes': 2, - 'loc': 'center left', - 'bbox_to_anchor': (1.29, 0.5)}, - {'axes': 1, - 'loc': 'lower center', - 'bbox_to_anchor': (0.5, 1), - 'ncol': 8}, - {'axes': 1, - 'loc': 'upper center', - 'bbox_to_anchor': (0.5, -0.1), - 'ncol': 8}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') - - return fig, ax, add_legend - -def three_square(style=[], blank=2): - """Axes in a square with one missing. - - The legend is placed in the blank space by default. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - blank : int, optional - empty quadrant (numbered left to right then top to bottom). - - Returns - ------- - - figure - figure. - list - axes. - function - function to add a pre-positioned legend. - """ - - assert blank in [1, 2, 3, 4] - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(18.3/2.54, 16.6/2.54)) - - grid = GridSpec(15, 9) - ax = [[None if blank == 1 else fig.add_subplot(grid[:7, :4]), - None if blank == 2 else fig.add_subplot(grid[:7, 5:])], - [None if blank == 3 else fig.add_subplot(grid[8:, :4]), - None if blank == 4 else fig.add_subplot(grid[8:, 5:])]] - - plt.subplots_adjust(left=0.1, right=0.97, - bottom=0.07, top=0.97) - - names = [['topleft'], - ['topright'], - ['bottomleft'], - ['bottomright'], - ['blank', 'empty', 'out', 'outside', str(blank)]] - axes = [1, 0, 3, 2] - bbox = [(-0.8,0.5), (1.8,0.5), (-0.8, 0.5), (1.8,0.5)] - locations = [{'axes': axes[blank-1], - 'loc': 'center', - 'bbox_to_anchor': bbox[blank-1]}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, str(blank)) - - return fig, ax, add_legend - -def three_square_colourbars(style=[], blank=2): - """Axes with colourbars in a square with one missing. - - The legend is placed in the blank space by default. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - blank : int, optional - empty quadrant (numbered left to right then top to bottom). - - Returns - ------- - - figure - figure. - list - axes. - function - function to add a pre-positioned legend. - """ - - assert blank in [1, 2, 3, 4] - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(22.7/2.54, 16.6/2.54)) - - grid = GridSpec(15, 9) - ax = [[None if blank == 1 else fig.add_subplot(grid[:7, :4]), - None if blank == 2 else fig.add_subplot(grid[:7, 5:])], - [None if blank == 3 else fig.add_subplot(grid[8:, :4]), - None if blank == 4 else fig.add_subplot(grid[8:, 5:])]] - - plt.subplots_adjust(left=0.1, right=0.97, - bottom=0.07, top=0.97) - - names = [['topleft'], - ['topright'], - ['bottomleft'], - ['bottomright'], - ['blank', 'empty', 'out', 'outside', str(blank)]] - axes = [1, 0, 3, 2] - bbox = [(-1.13,0.5), (2.13,0.5), (-1.13, 0.5), (2.13,0.5)] - locations = [{'axes': axes[blank-1], - 'loc': 'center', - 'bbox_to_anchor': bbox[blank-1]}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, str(blank)) - - return fig, ax, add_legend - -def four_square(style=[]): - """A figure with four sets of axes in a square. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - list - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(18.2/2.54, 16.6/2.54)) - - grid = GridSpec(15,9) - ax = [[fig.add_subplot(grid[:7, :4]), fig.add_subplot(grid[:7, 5:])], - [fig.add_subplot(grid[8:, :4]), fig.add_subplot(grid[8:, 5:])]] - - plt.subplots_adjust(left=0.1, right=0.97, - bottom=0.07, top=0.97) - - names = [['topleft'], - ['topright', 'in', 'inside'], - ['bottomleft'], - ['bottomright'], - ['out', 'outside', 'right'], - ['above'], - ['below']] - locations = [{'axes': 1, - 'loc': 'center left', - 'bbox_to_anchor': (1, -0.11)}, - {'axes': 0, - 'loc': 'lower center', - 'bbox_to_anchor': (1.15, 1), - 'ncol': 8}, - {'axes': 2, - 'loc': 'upper center', - 'bbox_to_anchor': (1.15, -0.1), - 'ncol': 8}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') - - return fig, ax, add_legend - -def four_square_colourbars(style=[]): - """A figure with four sets of axes with colourbars in a square. - - Arguments - --------- - - style : str or array, optional - style sheet(s). Default: tp. - - Returns - ------- - - figure - figure. - list - axes. - function - function to add a pre-positioned legend. - """ - - if isinstance(style, str): style=[style] - default_style.extend(style) - plt.style.use(default_style) - fig = plt.figure(figsize=(22.7/2.54, 16.6/2.54)) - - grid = GridSpec(15,9) - ax = [[fig.add_subplot(grid[:7, :4]), fig.add_subplot(grid[:7, 5:])], - [fig.add_subplot(grid[8:, :4]), fig.add_subplot(grid[8:, 5:])]] - - plt.subplots_adjust(left=0.1, right=0.97, - bottom=0.07, top=0.97) - - names = [['topleft'], - ['topright', 'in', 'inside'], - ['bottomleft'], - ['bottomright'], - ['out', 'outside', 'right'], - ['above'], - ['below']] - locations = [{'axes': 1, - 'loc': 'center left', - 'bbox_to_anchor': (1, -0.11)}, - {'axes': 0, - 'loc': 'lower center', - 'bbox_to_anchor': (1.35, 1), - 'ncol': 8}, - {'axes': 2, - 'loc': 'upper center', - 'bbox_to_anchor': (1.35, -0.1), - 'ncol': 8}] - add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') - - return fig, ax, add_legend +"""Provides pre-sized figures for paper-sized figures. + +Each function returns a figure, a set of axes or an array of sets of +axes and an add_legend function. The legend function comes with a +choice of positions and takes normal ax.legend arguments. + +Functions +--------- + + one + one_colourbar + one_dos + one_dos_colourbar + two_h + two_h_colourbars + two_v + two_v_colourbars + three_h + three_h_colourbars + three_square + three_square_colourbars + four_square + four_square_colourbars +""" + +import matplotlib.pyplot as plt +from matplotlib.gridspec import GridSpec +import tp +import warnings + +warnings.filterwarnings("ignore", module="matplotlib") + +default_style = tp.settings.style() + +def one(style=[]): + """A figure with a set of axes. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig, ax = plt.subplots(figsize=(8.6/2.54, 8.3/2.54)) + + plt.subplots_adjust(left=0.15, right=0.95, + bottom=0.12, top=0.95) + + names = [['in', 'inside'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'loc': 'center left', + 'bbox_to_anchor': (1, 0.5)}, + {'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.1), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') + + return fig, ax, add_legend + +def one_colourbar(style=[]): + """A figure with a set of axes and colourbar space. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig, ax = plt.subplots(figsize=(10.5/2.54, 8.3/2.54)) + + plt.subplots_adjust(left=0.14, right=0.96, + bottom=0.12, top=0.95) + + names = [['in', 'inside'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'loc': 'center left', + 'bbox_to_anchor': (1.27, 0.5)}, + {'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.1), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') + + return fig, ax, add_legend + +def one_dos(style=[]): + """A figure with a set of axes and a DoS-style attachment. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(11.05/2.54, 8.3/2.54)) + grid = GridSpec(1, 4) + ax = [fig.add_subplot(grid[0, :-1]), fig.add_subplot(grid[0, -1])] + fig.__dict__['dos'] = True # Helps positioning colourbars + + plt.subplots_adjust(left=0.12, right=0.95, + bottom=0.12, top=0.95, + wspace=0) + + names = [['in', 'inside'], + ['dos'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1, 0.5)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'axes': 0, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.1), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') + + return fig, ax, add_legend + +def one_dos_colourbar(style=[]): + """A figure with axes, DoS-style attachment and colourbar space. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(12.2/2.54, 8.3/2.54)) + grid = GridSpec(1, 9) + ax = [fig.add_subplot(grid[0, :6]), fig.add_subplot(grid[0, 6:])] + fig.__dict__['dos'] = True # Helps positioning colourbars + + plt.subplots_adjust(left=0.1, right=0.95, + bottom=0.12, top=0.95, + wspace=0) + + names = [['in', 'inside'], + ['dos'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1.6, 0.5)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'axes': 0, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.1), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'right') + + return fig, ax, add_legend + +def two_h(style=[]): + """A figure with two sets of axes horizontally. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(17.6/2.54, 8.3/2.54)) + grid = GridSpec(1, 9) + ax = [fig.add_subplot(grid[0, :4]), fig.add_subplot(grid[0, 5:])] + + plt.subplots_adjust(left=0.08, right=0.98, + bottom=0.12, top=0.95) + + names = [['lefthand'], + ['righthand', 'in', 'inside'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1, 0.5)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (1.15, 1), + 'ncol': 8}, + {'axes': 0, + 'loc': 'upper center', + 'bbox_to_anchor': (1.15, -0.1), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend + +def two_h_colourbars(style=[]): + """A figure with two sets of axes horizontally with colourbars. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(22/2.54, 8.3/2.54)) + grid = GridSpec(1, 9) + ax = [fig.add_subplot(grid[0, :4]), fig.add_subplot(grid[0, 5:])] + + plt.subplots_adjust(left=0.08, right=0.98, + bottom=0.12, top=0.95) + + names = [['lefthand'], + ['righthand', 'in', 'inside'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1.27, 0.5)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (1.4, 1), + 'ncol': 8}, + {'axes': 0, + 'loc': 'upper center', + 'bbox_to_anchor': (1.4, -0.1), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend + +def two_v(style=[]): + """A figure with two sets of axes vertically. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(8.9/2.54, 16.8/2.54)) + grid = GridSpec(15, 1) + ax = [fig.add_subplot(grid[:7, 0]), fig.add_subplot(grid[8:, 0])] + + plt.subplots_adjust(left=0.15, right=0.95, + bottom=0.06, top=0.98) + + names = [['top', 'in', 'inside'], + ['bottom'], + ['out', 'outside', 'above'], + ['below']] + locations = [{'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'axes': 1, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.1), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend + +def two_v_colourbars(style=[]): + """A figure with two sets of axes vertically with colourbars. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(11.1/2.54, 16.8/2.54)) + grid = GridSpec(15, 1) + ax = [fig.add_subplot(grid[:7, 0]), fig.add_subplot(grid[8:, 0])] + + plt.subplots_adjust(left=0.15, right=0.95, + bottom=0.06, top=0.98) + + names = [['top', 'in', 'inside'], + ['bottom'], + ['out', 'outside', 'above'], + ['below']] + locations = [{'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 4}, + {'axes': 1, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.1), + 'ncol': 4}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend + +def three_h(style=[]): + """A figure with three sets of axes horizontally. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(27/2.54, 8.3/2.54)) + grid = GridSpec(1, 14) + ax = [fig.add_subplot(grid[0, :4]), + fig.add_subplot(grid[0, 5:9]), + fig.add_subplot(grid[0, 10:])] + + plt.subplots_adjust(left=0.06, right=0.98, + bottom=0.12, top=0.95) + + names = [['lefthand'], + ['middle', 'centre', 'center'], + ['righthand', 'in', 'inside'], + ['right'], + ['above', 'outside', 'out'], + ['below']] + locations = [{'axes': 2, + 'loc': 'center left', + 'bbox_to_anchor': (1.29, 0.5)}, + {'axes': 1, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 8}, + {'axes': 1, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.1), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend + +def three_h_colourbars(style=[]): + """A figure with three sets of axes horizontally and colourbars. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + axes + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(33.8/2.54, 8.3/2.54)) + grid = GridSpec(1, 14) + ax = [fig.add_subplot(grid[0, :4]), + fig.add_subplot(grid[0, 5:9]), + fig.add_subplot(grid[0, 10:])] + + plt.subplots_adjust(left=0.06, right=0.98, + bottom=0.12, top=0.95) + + names = [['lefthand'], + ['middle', 'centre', 'center'], + ['righthand', 'in', 'inside'], + ['right'], + ['above', 'outside', 'out'], + ['below']] + locations = [{'axes': 2, + 'loc': 'center left', + 'bbox_to_anchor': (1.29, 0.5)}, + {'axes': 1, + 'loc': 'lower center', + 'bbox_to_anchor': (0.5, 1), + 'ncol': 8}, + {'axes': 1, + 'loc': 'upper center', + 'bbox_to_anchor': (0.5, -0.1), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend + +def three_square(style=[], blank=2): + """Axes in a square with one missing. + + The legend is placed in the blank space by default. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + blank : int, optional + empty quadrant (numbered left to right then top to bottom). + + Returns + ------- + + figure + figure. + list + axes. + function + function to add a pre-positioned legend. + """ + + assert blank in [1, 2, 3, 4] + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(18.3/2.54, 16.6/2.54)) + + grid = GridSpec(15, 9) + ax = [[None if blank == 1 else fig.add_subplot(grid[:7, :4]), + None if blank == 2 else fig.add_subplot(grid[:7, 5:])], + [None if blank == 3 else fig.add_subplot(grid[8:, :4]), + None if blank == 4 else fig.add_subplot(grid[8:, 5:])]] + + plt.subplots_adjust(left=0.1, right=0.97, + bottom=0.07, top=0.97) + + names = [['topleft'], + ['topright'], + ['bottomleft'], + ['bottomright'], + ['blank', 'empty', 'out', 'outside', str(blank)]] + axes = [1, 0, 3, 2] + bbox = [(-0.8,0.5), (1.8,0.5), (-0.8, 0.5), (1.8,0.5)] + locations = [{'axes': axes[blank-1], + 'loc': 'center', + 'bbox_to_anchor': bbox[blank-1]}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, str(blank)) + + return fig, ax, add_legend + +def three_square_colourbars(style=[], blank=2): + """Axes with colourbars in a square with one missing. + + The legend is placed in the blank space by default. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + blank : int, optional + empty quadrant (numbered left to right then top to bottom). + + Returns + ------- + + figure + figure. + list + axes. + function + function to add a pre-positioned legend. + """ + + assert blank in [1, 2, 3, 4] + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(22.7/2.54, 16.6/2.54)) + + grid = GridSpec(15, 9) + ax = [[None if blank == 1 else fig.add_subplot(grid[:7, :4]), + None if blank == 2 else fig.add_subplot(grid[:7, 5:])], + [None if blank == 3 else fig.add_subplot(grid[8:, :4]), + None if blank == 4 else fig.add_subplot(grid[8:, 5:])]] + + plt.subplots_adjust(left=0.1, right=0.97, + bottom=0.07, top=0.97) + + names = [['topleft'], + ['topright'], + ['bottomleft'], + ['bottomright'], + ['blank', 'empty', 'out', 'outside', str(blank)]] + axes = [1, 0, 3, 2] + bbox = [(-1.13,0.5), (2.13,0.5), (-1.13, 0.5), (2.13,0.5)] + locations = [{'axes': axes[blank-1], + 'loc': 'center', + 'bbox_to_anchor': bbox[blank-1]}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, str(blank)) + + return fig, ax, add_legend + +def four_square(style=[]): + """A figure with four sets of axes in a square. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + list + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(18.2/2.54, 16.6/2.54)) + + grid = GridSpec(15,9) + ax = [[fig.add_subplot(grid[:7, :4]), fig.add_subplot(grid[:7, 5:])], + [fig.add_subplot(grid[8:, :4]), fig.add_subplot(grid[8:, 5:])]] + + plt.subplots_adjust(left=0.1, right=0.97, + bottom=0.07, top=0.97) + + names = [['topleft'], + ['topright', 'in', 'inside'], + ['bottomleft'], + ['bottomright'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1, -0.11)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (1.15, 1), + 'ncol': 8}, + {'axes': 2, + 'loc': 'upper center', + 'bbox_to_anchor': (1.15, -0.1), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend + +def four_square_colourbars(style=[]): + """A figure with four sets of axes with colourbars in a square. + + Arguments + --------- + + style : str or array, optional + style sheet(s). Default: tp. + + Returns + ------- + + figure + figure. + list + axes. + function + function to add a pre-positioned legend. + """ + + if isinstance(style, str): style=[style] + default_style.extend(style) + plt.style.use(default_style) + fig = plt.figure(figsize=(22.7/2.54, 16.6/2.54)) + + grid = GridSpec(15,9) + ax = [[fig.add_subplot(grid[:7, :4]), fig.add_subplot(grid[:7, 5:])], + [fig.add_subplot(grid[8:, :4]), fig.add_subplot(grid[8:, 5:])]] + + plt.subplots_adjust(left=0.1, right=0.97, + bottom=0.07, top=0.97) + + names = [['topleft'], + ['topright', 'in', 'inside'], + ['bottomleft'], + ['bottomright'], + ['out', 'outside', 'right'], + ['above'], + ['below']] + locations = [{'axes': 1, + 'loc': 'center left', + 'bbox_to_anchor': (1, -0.11)}, + {'axes': 0, + 'loc': 'lower center', + 'bbox_to_anchor': (1.35, 1), + 'ncol': 8}, + {'axes': 2, + 'loc': 'upper center', + 'bbox_to_anchor': (1.35, -0.1), + 'ncol': 8}] + add_legend = tp.axes.legend.add_add_legend(ax, locations, names, 'above') + + return fig, ax, add_legend diff --git a/tp/calculate.py b/tp/calculate.py index 027d889..2352dff 100644 --- a/tp/calculate.py +++ b/tp/calculate.py @@ -1,643 +1,679 @@ -"""Calculates stuff. - -Uses tp units by default, but can read the tprc.yaml to customise. - -Functions ---------- - - cumulate: - sorts and cumulates. - lorentzian: - lorentzian curve. - lifetime: - particle lifetime. - mfp: - particle mean free path. - be_occupation: - boson occupation. - dfdde: - derivative of the Fermi-Dirac distribution. - power_factor: - power factor. - zt: - ZT. - kl: - lattice thermal conductivity for target ZT. - - power_factor_fromdict: - adds power factor to dictionary. - zt_fromdict: - adds zt to dictionary. - kl_fromdict: - adds lattice thermal conductivity for target ZT to dictionary. - - to_tp: - converts quantities to tp defaults from tprc.yaml. - from_tp: - converts quantities from tp defaults from tprc.yaml. - interpolate: - shrinks to smallest data size and interpolates. -""" - -import numpy as np -import tp -from scipy.constants import physical_constants - -def cumulate(x, y): - """Sorts by x and cumulates y. - - Arguments - --------- - - x : array-like - x-values. - y : array-like - y-values. - - Returns - ------- - - np.array - sorted x-values. - np.array - cumulated y-values. - """ - - x = np.ravel(x) - xsort = x[x.argsort()] - - y = np.ravel(y) - ysort = y[x.argsort()] - ycum = np.cumsum(np.ma.masked_invalid(ysort)) - - return xsort, ycum - -def lorentzian(x, x0=0, fwhm=1): - """Area conserved Lorentzian function centered on x0. - - Arguments - --------- - - x : array-like - x-values. - x0 : float - origin of function. - fwhm : float - full-width at half-maximum. - - Returns - ------- - - np.array - lorentzian - """ - - x = np.array(x) - - return 0.5 * fwhm / (np.pi * ((x - x0)**2 + (0.5 * fwhm)**2)) - -def lifetime(gamma, use_tprc=True): - """Calculates lifetime from imaginary self-energy (Gamma). - - Arguments - --------- - - gamma : array-like or float - frequencies (by default in THz). - - use_tprc : bool, optional - use custom unit conversions. Default: True. - - Returns - ------- - - np.array - lifetimes (by default in s). - """ - - if use_tprc: - gamma = to_tp('gamma', gamma) - - with np.errstate(divide='ignore', invalid='ignore'): - lifetime = np.reciprocal(np.multiply(2e12 * 2 * np.pi, gamma)) - lifetime = np.where(np.isinf(lifetime), np.nanmax(lifetime), lifetime) - lifetime = np.where(np.isnan(lifetime), np.nanmin(lifetime), lifetime) - - if use_tprc: - lifetime = from_tp('lifetime', lifetime) - - return lifetime - -def mfp(gamma, group_velocity, use_tprc=True): - """ - Calculates mean free path from imaginary self-energy (Gamma) and - group velocity. - - Arguments - --------- - - gamma : array-like or float - frequencies (by default in THz). - group_velocity : array-like or float - group velocities (by default in m s-1). - - use_tprc : bool, optional - use custom unit conversions. Default: True. - - Returns - ------- - - array-like - mean free paths (by default in m). - """ - - if use_tprc: - group_velocity = to_tp('group_velocity', group_velocity) - - tau = lifetime(gamma, use_tprc=use_tprc) - mfp = np.multiply(np.transpose([tau,] * 3, (1,2,3,0)), group_velocity) - - if use_tprc: - mfp = from_tp('mean_free_path', mfp) - - return mfp - -def be_occupation(frequency, temperature, use_tprc=True): - """Calculates Bose-Einstein occupation. - - Arguments - --------- - - frequency : array-like or float - frequencies (by default in THz). - temperature : array-like or float - temperature (by default in K). - - use_tprc : bool, optional - use custom unit conversions. Default: True. - - Returns - ------- - - array-like - occupations. - """ - - hbar = physical_constants['Planck constant over 2 pi in eV s'][0] - kb = physical_constants['Boltzmann constant in eV/K'][0] - - if use_tprc: - frequency = to_tp('frequency', frequency) - temperature = to_tp('temperature', temperature) - - frequency = np.array(frequency) - occupation = np.expm1(np.divide.outer(kb * temperature, - frequency * 1e12 * hbar) ** -1) ** -1 - - if use_tprc: - occupation = from_tp('occupation', occupation) - - return occupation - -def dfdde(energy, fermi_level, temperature, doping, amset_order=False, - use_tprc=True): - """Derivative of the Fermi-Dirac distribution. - - Arguments - --------- - - energy : array-like - energies per band and k-point (by default in eV). - fermi_level : array-like - fermi level per temperature and dopant (by default in eV). - temperature : array-like - temperatures (by default in K). - doping : array-like - doping concentrations (by default in cm-3). - - amset_order : bool, optional - doping index before temperature index. Default: False. - use_tprc : bool, optional - use custom unit conversions. Default: True. - - Returns - ------- - - np.array - derivative of the Fermi-Dirac distribution. - """ - - kb = physical_constants['Boltzmann constant in eV/K'][0] - - if use_tprc: - energy = to_tp('energy', energy) - fermi_level = to_tp('energy', fermi_level) - temperature = to_tp('temperature', temperature) - doping = to_tp('doping', doping) - - kbt = np.multiply(kb, temperature) - de = -np.subtract.outer(fermi_level, energy) - if amset_order: - weights = -0.25 / np.cosh(0.5 * de / kbt[None, :, None, None]) ** 2 - weights = weights / kbt[None, :, None, None] - else: - weights = -0.25 / np.cosh(0.5 * de / kbt[:, None, None, None]) ** 2 - weights = weights / kbt[:, None, None, None] - - return weights - -def thermal_conductivity(etc, ltc, use_tprc=True): - """Calculates ZT. - - Arguments - --------- - - etc : array-like - electronic thermal conductivities (by default in W m-1 K-1). - ltc : array-like - lattice thermal conductivities (by default in W m-1 K-1). - - use_tprc : bool, optional - use custom unit conversions. Default: True. - - Returns - ------- - - np.array - thermal conductivity. - """ - - if use_tprc: - etc = to_tp('electronic_thermal_conductivity', etc) - ltc = to_tp('lattice_thermal_conductivity', ltc) - - if np.ndim(etc) in [0, 1]: - tc = np.add(etc, np.array(ltc)) - elif np.ndim(etc) == 2: - tc = np.add(etc, np.array(ltc)[:, None]) - elif np.ndim(etc) == 3: - tc = np.add(etc, np.array(ltc)[:, :3, :3]) - elif np.ndim(etc) == 4: - tc = np.add(etc, np.array(ltc)[:, None, :3, :3]) - else: - raise Exception('Unexpectedly dimensionous electronic thermal conductivity!\n' - 'Abort!') - - if use_tprc: - tc = from_tp('thermal_conductivity', tc) - - return tc - -def power_factor(conductivity, seebeck, use_tprc=True): - """Calculates power factor. - - Arguments - --------- - - conductivity : array-like - conductivities (by default in S m-1). - seebeck : array-like - seebeck coefficients (by default in muV K-1). - - use_tprc : bool, optional - use custom unit conversions. Default: True. - - Returns - ------- - - np.array - power factors (by default in W m-1 K-2). - """ - - if use_tprc: - conductivity = to_tp('conductivity', conductivity) - seebeck = to_tp('seebeck', seebeck) - - pf = np.multiply(conductivity, 1e-12 * np.square(seebeck)) - - if use_tprc: - pf = from_tp('power_factor', pf) - - return pf - -def zt(conductivity, seebeck, electronic_thermal_conductivity, - lattice_thermal_conductivity, temperature, use_tprc=True): - """Calculates ZT. - - Arguments - --------- - - conductivity : array-like - conductivities (by default in S m-1). - seebeck : array-like - seebeck coefficients (by default in muV K-1). - electronic_thermal_conductivity : array-like - electronic thermal conductivities (by default in W m-1 K-1). - lattice_thermal_conductivity : array-like - lattice thermal conductivities (by default in W m-1 K-1). - temperature : array-like - temperatures (by default in K). - - use_tprc : bool, optional - use custom unit conversions. Default: True. - - Returns - ------- - - np.array - ZT. - """ - - pf = power_factor(conductivity, seebeck, use_tprc=use_tprc) - tc = thermal_conductivity(electronic_thermal_conductivity, - lattice_thermal_conductivity, use_tprc=use_tprc) - - if use_tprc: - pf = to_tp('power_factor', pf) - tc = to_tp('thermal_conductivity', tc) - temperature = to_tp('temperature', temperature) - - if isinstance(pf, (float, int)): - zt = np.multiply(pf, temperature) / tc - else: - zt = np.apply_along_axis(np.multiply, 0, pf, temperature) / tc - - if use_tprc: - zt = from_tp('zt', zt) - - return zt - -def kl(conductivity, seebeck, electronic_thermal_conductivity, zt, temperature, - use_tprc=True): - """Calculates lattice thermal conductivity. - - Arguments - --------- - - conductivity : array-like - conductivities (by default in S m-1). - seebeck : array-like - seebeck coefficients (by default in muV K-1). - electronic_thermal_conductivity : array-like - electronic thermal conductivities (by default in W m-1 K-1). - zt : array-like - zt. - temperature : array-like - temperatures (by default in K). - - use_tprc : bool, optional - use custom unit conversions. Default: True. - - Returns - ------- - - np.array - lattice thermal conductivities (by default in W m-1 K-1). - """ - - pf = power_factor(conductivity, seebeck, use_tprc=use_tprc) - - if use_tprc: - pf = to_tp('power_factor', pf) - electronic_thermal_conductivity = to_tp( - 'electronic_thermal_conductivity', electronic_thermal_conductivity) - zt = to_tp('zt', zt) - temperature = to_tp('temperature', temperature) - - mid = np.divide(pf * np.array(temperature)[:, None], zt) - kl = np.subtract(mid, electronic_thermal_conductivity) - - if use_tprc: - kl = from_tp('lattice_thermal_conductivity', kl) - - return kl - -def power_factor_fromdict(data, use_tprc=True): - """Convenience wrapper to calculate power factor from a dictionary. - - Arguments - --------- - - data : dict - dictionary containing: - - conductivity : array-like - conductivities (by default in S m-1). - seebeck : array-like - seebeck coefficients (by default in muV K-1). - - use_tprc : bool, optional - use custom unit conversions. Default: True. - - Returns - ------- - - dict - dictionary with power factors (by default in W m-1 K-2). - """ - - data['power_factor'] = power_factor(data['conductivity'], - data['seebeck'], use_tprc=use_tprc) - data['meta']['units']['power_factor'] = \ - tp.settings.units(use_tprc=use_tprc)['power_factor'] - data['meta']['dimensions']['power_factor'] = \ - tp.settings.dimensions()['power_factor'] - - return data - -def zt_fromdict(data, use_tprc=True): - """Convenience wrapper to calculate ZT from a dictionary. - - Arguments - --------- - - data : dict - dictionary containing: - - conductivity : array-like - conductivities (by default in S m-1). - seebeck : array-like - seebeck coefficients (by default in muV K-1). - electronic_thermal_conductivity : array-like - electronic thermal conductivities (by default - in W m-1 K-1). - lattice_thermal_conductivity : array-like - lattice thermal conductivities (by default - in W m-1 K-1). - temperature : array-like - temperatures (by default in K). - - use_tprc : bool, optional - use custom unit conversions. Default: True. - - Returns - ------- - - dict - dictionary with ZTs. - """ - - if 'power_factor' not in data: - data = power_factor_fromdict(data, use_tprc=use_tprc) - if 'thermal_conductivity' not in data: - tc = 'thermal_conductivity' - etc, ltc = 'electronic_' + tc, 'lattice_' + tc - data[tc] = thermal_conductivity(data[etc], data[ltc]) - data['meta']['units'][tc] = tp.settings.units(use_tprc=use_tprc)[tc] - data['meta']['dimensions'][tc] = tp.settings.dimensions()[tc] - - data['zt'] = zt(data['conductivity'], data['seebeck'], data[etc], - data[ltc], data['temperature'], use_tprc=use_tprc) - data['meta']['units']['zt'] = tp.settings.units(use_tprc=use_tprc)['zt'] - data['meta']['dimensions']['zt'] = tp.settings.dimensions()['zt'] - - return data - -def kl_fromdict(data, use_tprc=True): - """Convenience wrapper to calculate k_latt from a dictionary. - - Arguments - --------- - - data : dict - dictionary containing: - - conductivity : array-like - conductivities (by default in S m-1). - seebeck : array-like - seebeck coefficients (by default in muV K-1). - electronic_thermal_conductivity : array-like - electronic thermal conductivities (by default - in W m-1 K-1). - zt : array-like - zt. - temperature : array-like - temperatures (by default in K). - - use_tprc : bool, optional - use custom unit conversions. Default: True. - - Returns - ------- - - dict - dictionary with lattice thermal conductivities (by default - in W m-1 K-1). - """ - - q = 'lattice_thermal_conductivity' - data[q] = kl(data['conductivity'], data['seebeck'], - data['electronic_thermal_conductivity'], data['zt'], - data['temperature'], use_tprc=use_tprc) - data['meta']['units'][q] = tp.settings.units(use_tprc=use_tprc)[q] - data['meta']['dimensions'][q] = tp.settings.dimensions()[q] - - return data - -def to_tp(name, value): - """Converts quantity to tp default units using tprc.yaml. - - Arguments - --------- - - value : array-like - values to be converted. - name : str - name in tprc.yaml. - - Returns - ------- - - np.array - converted values. - """ - - conversions = tp.settings.conversions() - if name in conversions and conversions[name] is not None: - value = np.divide(value, conversions[name]) - - return value - -def from_tp(name, value): - """Converts quantity from tp default units using tprc.yaml. - - Arguments - --------- - - value : array-like - values to be converted. - name : str - name in tprc.yaml. - - Returns - ------- - - np.array - converted values. - """ - - conversions = tp.settings.conversions() - if name in conversions and conversions[name] is not None: - value = np.multiply(value, conversions[name]) - - return value - -def interpolate(data1, data2, dependent, keys1, keys2, axis1=0, axis2=0, - kind='linear'): - """Shrinks datasets to smallest common size and interpolates. - - Arguments - --------- - - data(1,2) : dict - input data. - dependent : str - variable to interpolate against. - keys(1,2) : array-like or str - data keys to interpolate - axis(1,2) : int, optional - axis of the dependent variable wrt the keys. Default: 0. - kind : str, optional - interpolation kind - - Returns - ------- - - dict - shrunk data1 - dict - shrunk and interpolated data2 - """ - # Future: could be rewritten to auto-detect axis like resolve - - from copy import deepcopy - from scipy.interpolate import interp1d - - data1 = deepcopy(data1) - data2 = deepcopy(data2) - - if isinstance(keys1, str): - keys1 = [keys1] - if isinstance(keys2, str): - keys2 = [keys2] - - dmin = np.nanmax([data1[dependent][0], data2[dependent][0]]) - dmax = np.nanmin([data1[dependent][-1], data2[dependent][-1]]) - index1 = np.where((data1[dependent]<=dmax) & (data1[dependent]>=dmin))[0] - index2 = np.where((data2[dependent]<=dmax) & (data2[dependent]>=dmin))[0] - - data1[dependent] = np.array(data1[dependent])[index1] - for key in keys1: - data1[key] = np.swapaxes(data1[key], 0, axis1) - data1[key] = np.array(data1[key])[index1] - data1[key] = np.swapaxes(data1[key], 0, axis1) - - data2[dependent] = np.array(data2[dependent])[index2] - for key in keys2: - data2[key] = np.swapaxes(data2[key], 0, axis2) - data2[key] = np.array(data2[key])[index2] - interp = interp1d(data2[dependent], data2[key], kind=kind, axis=0) - data2[key] = interp(data1[dependent]) - data2[key] = np.swapaxes(data2[key], 0, axis2) - - return data1, data2 +"""Calculates stuff. + +Uses tp units by default, but can read the tprc.yaml to customise. + +Functions +--------- + + cumulate: + sorts and cumulates. + gaussian: + gaussian distribution of height 1. + lorentzian: + area conserved lorentzian distribution. + lifetime: + particle lifetime. + mfp: + particle mean free path. + be_occupation: + boson occupation. + dfdde: + derivative of the Fermi-Dirac distribution. + thermal_conductivity: + total thermal conductivity. + power_factor: + power factor. + zt: + ZT. + kl: + lattice thermal conductivity for target ZT. + + power_factor_fromdict: + adds power factor to dictionary. + zt_fromdict: + adds zt to dictionary. + kl_fromdict: + adds lattice thermal conductivity for target ZT to dictionary. + + to_tp: + converts quantities to tp defaults from tprc.yaml. + from_tp: + converts quantities from tp defaults from tprc.yaml. + interpolate: + shrinks to smallest data size and interpolates. +""" + +import numpy as np +import tp +from scipy.constants import physical_constants + +def cumulate(x, y): + """Sorts by x and cumulates y. + + Arguments + --------- + + x : array-like + x-values. + y : array-like + y-values. + + Returns + ------- + + np.array + sorted x-values. + np.array + cumulated y-values. + """ + + x = np.ravel(x) + xsort = x[x.argsort()] + + y = np.ravel(y) + ysort = y[x.argsort()] + ycum = np.cumsum(np.ma.masked_invalid(ysort)) + + return xsort, ycum + +def gaussian(x, x0=0, sigma=1): + """Gaussian function with height 1 centered on x0. + + Arguments + --------- + + x : array-like + x-values. + x0 : float + origin of function. + sigma :float + standard deviation. + + Returns + ------- + + np.array + Gaussian + """ + + x = np.array(x) + + return np.exp(-np.power(x - x0, 2) / (2 * sigma**2)) + +def lorentzian(x, x0=0, fwhm=1): + """Area conserved Lorentzian function centered on x0. + + Arguments + --------- + + x : array-like + x-values. + x0 : float + origin of function. + fwhm : float + full-width at half-maximum. + + Returns + ------- + + np.array + Lorentzian + """ + + x = np.array(x) + + return 0.5 * fwhm / (np.pi * ((x - x0)**2 + (0.5 * fwhm)**2)) + +def lifetime(gamma, use_tprc=True): + """Calculates lifetime from imaginary self-energy (Gamma). + + Arguments + --------- + + gamma : array-like or float + frequencies (by default in THz). + + use_tprc : bool, optional + use custom unit conversions. Default: True. + + Returns + ------- + + np.array + lifetimes (by default in s). + """ + + if use_tprc: + gamma = to_tp('gamma', gamma) + + with np.errstate(divide='ignore', invalid='ignore'): + lifetime = np.reciprocal(np.multiply(2e12 * 2 * np.pi, gamma)) + lifetime = np.where(np.isinf(lifetime), np.nanmax(lifetime), lifetime) + lifetime = np.where(np.isnan(lifetime), np.nanmin(lifetime), lifetime) + + if use_tprc: + lifetime = from_tp('lifetime', lifetime) + + return lifetime + +def mfp(gamma, group_velocity, use_tprc=True): + """ + Calculates mean free path from imaginary self-energy (Gamma) and + group velocity. + + Arguments + --------- + + gamma : array-like or float + frequencies (by default in THz). + group_velocity : array-like or float + group velocities (by default in m s-1). + + use_tprc : bool, optional + use custom unit conversions. Default: True. + + Returns + ------- + + array-like + mean free paths (by default in m). + """ + + if use_tprc: + group_velocity = to_tp('group_velocity', group_velocity) + + tau = lifetime(gamma, use_tprc=use_tprc) + mfp = np.multiply(np.transpose([tau,] * 3, (1,2,3,0)), group_velocity) + + if use_tprc: + mfp = from_tp('mean_free_path', mfp) + + return mfp + +def be_occupation(frequency, temperature, use_tprc=True): + """Calculates Bose-Einstein occupation. + + Arguments + --------- + + frequency : array-like or float + frequencies (by default in THz). + temperature : array-like or float + temperature (by default in K). + + use_tprc : bool, optional + use custom unit conversions. Default: True. + + Returns + ------- + + array-like + occupations. + """ + + hbar = physical_constants['Planck constant over 2 pi in eV s'][0] + kb = physical_constants['Boltzmann constant in eV/K'][0] + + if use_tprc: + frequency = to_tp('frequency', frequency) + temperature = to_tp('temperature', temperature) + + frequency = np.array(frequency) + occupation = np.expm1(np.divide.outer(kb * temperature, + frequency * 1e12 * hbar) ** -1) ** -1 + + if use_tprc: + occupation = from_tp('occupation', occupation) + + return occupation + +def dfdde(energy, fermi_level, temperature, doping, amset_order=False, + use_tprc=True): + """Derivative of the Fermi-Dirac distribution wrt energy. + + Arguments + --------- + + energy : array-like + energies per band and k-point (by default in eV). + fermi_level : array-like + fermi level per temperature and dopant (by default in eV). + temperature : array-like + temperatures (by default in K). + doping : array-like + doping concentrations (by default in cm-3). + + amset_order : bool, optional + doping index before temperature index. Default: False. + use_tprc : bool, optional + use custom unit conversions. Default: True. + + Returns + ------- + + np.array + derivative of the Fermi-Dirac distribution. + """ + + kb = physical_constants['Boltzmann constant in eV/K'][0] + + if use_tprc: + energy = to_tp('energy', energy) + fermi_level = to_tp('energy', fermi_level) + temperature = to_tp('temperature', temperature) + doping = to_tp('doping', doping) + + kbt = np.multiply(kb, temperature) + de = -np.subtract.outer(fermi_level, energy) + if amset_order: + weights = -0.25 / np.cosh(0.5 * de / kbt[None, :, None, None]) ** 2 + weights = weights / kbt[None, :, None, None] + else: + weights = -0.25 / np.cosh(0.5 * de / kbt[:, None, None, None]) ** 2 + weights = weights / kbt[:, None, None, None] + + return weights + +def thermal_conductivity(etc, ltc, use_tprc=True): + """Calculates ZT. + + Arguments + --------- + + etc : array-like + electronic thermal conductivities (by default in W m-1 K-1). + ltc : array-like + lattice thermal conductivities (by default in W m-1 K-1). + + use_tprc : bool, optional + use custom unit conversions. Default: True. + + Returns + ------- + + np.array + thermal conductivity. + """ + + if use_tprc: + etc = to_tp('electronic_thermal_conductivity', etc) + ltc = to_tp('lattice_thermal_conductivity', ltc) + + if np.ndim(etc) in [0, 1]: + tc = np.add(etc, np.array(ltc)) + elif np.ndim(etc) == 2: + tc = np.add(etc, np.array(ltc)[:, None]) + elif np.ndim(etc) == 3: + tc = np.add(etc, np.array(ltc)[:, :3, :3]) + elif np.ndim(etc) == 4: + tc = np.add(etc, np.array(ltc)[:, None, :3, :3]) + else: + raise Exception('Unexpectedly dimensionous electronic thermal conductivity!\n' + 'Abort!') + + if use_tprc: + tc = from_tp('thermal_conductivity', tc) + + return tc + +def power_factor(conductivity, seebeck, use_tprc=True): + """Calculates power factor. + + Arguments + --------- + + conductivity : array-like + conductivities (by default in S m-1). + seebeck : array-like + seebeck coefficients (by default in muV K-1). + + use_tprc : bool, optional + use custom unit conversions. Default: True. + + Returns + ------- + + np.array + power factors (by default in W m-1 K-2). + """ + + if use_tprc: + conductivity = to_tp('conductivity', conductivity) + seebeck = to_tp('seebeck', seebeck) + + pf = np.multiply(conductivity, 1e-12 * np.square(seebeck)) + + if use_tprc: + pf = from_tp('power_factor', pf) + + return pf + +def zt(conductivity, seebeck, electronic_thermal_conductivity, + lattice_thermal_conductivity, temperature, use_tprc=True): + """Calculates ZT. + + Arguments + --------- + + conductivity : array-like + conductivities (by default in S m-1). + seebeck : array-like + seebeck coefficients (by default in muV K-1). + electronic_thermal_conductivity : array-like + electronic thermal conductivities (by default in W m-1 K-1). + lattice_thermal_conductivity : array-like + lattice thermal conductivities (by default in W m-1 K-1). + temperature : array-like + temperatures (by default in K). + + use_tprc : bool, optional + use custom unit conversions. Default: True. + + Returns + ------- + + np.array + ZT. + """ + + pf = power_factor(conductivity, seebeck, use_tprc=use_tprc) + tc = thermal_conductivity(electronic_thermal_conductivity, + lattice_thermal_conductivity, use_tprc=use_tprc) + + if use_tprc: + pf = to_tp('power_factor', pf) + tc = to_tp('thermal_conductivity', tc) + temperature = to_tp('temperature', temperature) + + if isinstance(pf, (float, int)): + zt = np.multiply(pf, temperature) / tc + else: + zt = np.apply_along_axis(np.multiply, 0, pf, temperature) / tc + + if use_tprc: + zt = from_tp('zt', zt) + + return zt + +def kl(conductivity, seebeck, electronic_thermal_conductivity, zt, temperature, + use_tprc=True): + """Calculates lattice thermal conductivity. + + Arguments + --------- + + conductivity : array-like + conductivities (by default in S m-1). + seebeck : array-like + seebeck coefficients (by default in muV K-1). + electronic_thermal_conductivity : array-like + electronic thermal conductivities (by default in W m-1 K-1). + zt : array-like + zt. + temperature : array-like + temperatures (by default in K). + + use_tprc : bool, optional + use custom unit conversions. Default: True. + + Returns + ------- + + np.array + lattice thermal conductivities (by default in W m-1 K-1). + """ + + pf = power_factor(conductivity, seebeck, use_tprc=use_tprc) + + if use_tprc: + pf = to_tp('power_factor', pf) + electronic_thermal_conductivity = to_tp( + 'electronic_thermal_conductivity', electronic_thermal_conductivity) + zt = to_tp('zt', zt) + temperature = to_tp('temperature', temperature) + + mid = np.divide(pf * np.array(temperature)[:, None], zt) + kl = np.subtract(mid, electronic_thermal_conductivity) + + if use_tprc: + kl = from_tp('lattice_thermal_conductivity', kl) + + return kl + +def power_factor_fromdict(data, use_tprc=True): + """Convenience wrapper to calculate power factor from a dictionary. + + Arguments + --------- + + data : dict + dictionary containing: + + conductivity : array-like + conductivities (by default in S m-1). + seebeck : array-like + seebeck coefficients (by default in muV K-1). + + use_tprc : bool, optional + use custom unit conversions. Default: True. + + Returns + ------- + + dict + dictionary with power factors (by default in W m-1 K-2). + """ + + data['power_factor'] = power_factor(data['conductivity'], + data['seebeck'], use_tprc=use_tprc) + data['meta']['units']['power_factor'] = \ + tp.settings.units(use_tprc=use_tprc)['power_factor'] + data['meta']['dimensions']['power_factor'] = \ + tp.settings.dimensions()['power_factor'] + + return data + +def zt_fromdict(data, use_tprc=True): + """Convenience wrapper to calculate ZT from a dictionary. + + Arguments + --------- + + data : dict + dictionary containing: + + conductivity : array-like + conductivities (by default in S m-1). + seebeck : array-like + seebeck coefficients (by default in muV K-1). + electronic_thermal_conductivity : array-like + electronic thermal conductivities (by default + in W m-1 K-1). + lattice_thermal_conductivity : array-like + lattice thermal conductivities (by default + in W m-1 K-1). + temperature : array-like + temperatures (by default in K). + + use_tprc : bool, optional + use custom unit conversions. Default: True. + + Returns + ------- + + dict + dictionary with ZTs. + """ + + tc = 'thermal_conductivity' + etc, ltc = 'electronic_' + tc, 'lattice_' + tc + if 'power_factor' not in data: + data = power_factor_fromdict(data, use_tprc=use_tprc) + if 'thermal_conductivity' not in data: + data[tc] = thermal_conductivity(data[etc], data[ltc]) + data['meta']['units'][tc] = tp.settings.units(use_tprc=use_tprc)[tc] + data['meta']['dimensions'][tc] = tp.settings.dimensions()[tc] + + data['zt'] = zt(data['conductivity'], data['seebeck'], data[etc], + data[ltc], data['temperature'], use_tprc=use_tprc) + data['meta']['units']['zt'] = tp.settings.units(use_tprc=use_tprc)['zt'] + data['meta']['dimensions']['zt'] = tp.settings.dimensions()['zt'] + + return data + +def kl_fromdict(data, use_tprc=True): + """Convenience wrapper to calculate k_latt from a dictionary. + + Arguments + --------- + + data : dict + dictionary containing: + + conductivity : array-like + conductivities (by default in S m-1). + seebeck : array-like + seebeck coefficients (by default in muV K-1). + electronic_thermal_conductivity : array-like + electronic thermal conductivities (by default + in W m-1 K-1). + zt : array-like + zt. + temperature : array-like + temperatures (by default in K). + + use_tprc : bool, optional + use custom unit conversions. Default: True. + + Returns + ------- + + dict + dictionary with lattice thermal conductivities (by default + in W m-1 K-1). + """ + + q = 'lattice_thermal_conductivity' + data[q] = kl(data['conductivity'], data['seebeck'], + data['electronic_thermal_conductivity'], data['zt'], + data['temperature'], use_tprc=use_tprc) + data['meta']['units'][q] = tp.settings.units(use_tprc=use_tprc)[q] + data['meta']['dimensions'][q] = tp.settings.dimensions()[q] + + return data + +def to_tp(name, value): + """Converts quantity to tp default units using tprc.yaml. + + Arguments + --------- + + value : array-like + values to be converted. + name : str + name in tprc.yaml. + + Returns + ------- + + np.array + converted values. + """ + + conversions = tp.settings.conversions() + if name in conversions and conversions[name] is not None: + value = np.divide(value, float(conversions[name])) + + return value + +def from_tp(name, value): + """Converts quantity from tp default units using tprc.yaml. + + Arguments + --------- + + value : array-like + values to be converted. + name : str + name in tprc.yaml. + + Returns + ------- + + np.array + converted values. + """ + + conversions = tp.settings.conversions() + if name in conversions and conversions[name] is not None: + value = np.multiply(value, float(conversions[name])) + + return value + +def interpolate(data1, data2, dependent, keys1, keys2, axis1=0, axis2=0, + kind='linear'): + """Shrinks datasets to smallest common size and interpolates. + + Arguments + --------- + + data(1,2) : dict + input data. + dependent : str + variable to interpolate against. + keys(1,2) : array-like or str + data keys to interpolate + axis(1,2) : int, optional + axis of the dependent variable wrt the keys. Default: 0. + kind : str, optional + interpolation kind + + Returns + ------- + + dict + shrunk data1 + dict + shrunk and interpolated data2 + """ + # Future: could be rewritten to auto-detect axis like resolve + + from copy import deepcopy + from scipy.interpolate import interp1d + + data1 = deepcopy(data1) + data2 = deepcopy(data2) + + if isinstance(keys1, str): + keys1 = [keys1] + if isinstance(keys2, str): + keys2 = [keys2] + + # interpolate onto the densest dataset covered by both + dmin = np.nanmax([np.nanmin(data1[dependent]), np.nanmin(data2[dependent])]) + dmax = np.nanmin([np.nanmax(data1[dependent]), np.nanmax(data2[dependent])]) + invert = len(np.where((data1[dependent]<=dmax) & (data1[dependent]>=dmin))[0]) < \ + len(np.where((data2[dependent]<=dmax) & (data2[dependent]>=dmin))[0]) + if invert: + data1, data2 = data2, data1 + keys1, keys2 = keys2, keys1 + axis1, axis2 = axis2, axis1 + index = np.where((data1[dependent]>=data2[dependent][0]) & (data1[dependent]<=data2[dependent][-1]))[0] + + data1[dependent] = np.array(data1[dependent])[index] + for key in keys1: + data1[key] = np.swapaxes(data1[key], 0, axis1) + data1[key] = np.array(data1[key])[index] + data1[key] = np.swapaxes(data1[key], 0, axis1) + + for key in keys2: + interp = interp1d(data2[dependent], data2[key], kind=kind, axis=axis2) + data2[key] = interp(data1[dependent]) + data2[dependent] = data1[dependent] + + if invert: + data1, data2 = data2, data1 + keys1, keys2 = keys2, keys1 + axis1, axis2 = axis2, axis1 + + return data1, data2 diff --git a/tp/cli/README.rst b/tp/cli/README.rst index 36d5b0e..5963e4b 100644 --- a/tp/cli/README.rst +++ b/tp/cli/README.rst @@ -1,108 +1,115 @@ -Command-line scripts for rapid analysis. - -ThermoPlotter uses `click`_ to organise the command line interface (cli). -This allows a more navigable, flexible and maintainable cli, but is slightly -different to the commonly-used ``argparse``. There are two main -practical differences for the user: - -1. The modular structure: the overarching command is ``tp``, running - this lists the sub commands, likewise with each of those (e.g. ``tp - plot``). The full command currently has three parts, e.g. ``tp plot - waterfall``, after which you add the arguments. ``--help`` grants - information at every step. -2. Multiple arguments must use the ``--thing`` every time, i.e. in - ``argparse`` you may type ``-d a b c``, but in ``click`` you must - type ``-d a -d b -d c``. - -.. _click: https://click.palletsprojects.com/en/8.0.x/ - ----------- -``tp gen`` ----------- - -Generates inputs for VASP. - -- ``tp gen kpar``: generates suggestions for KPAR in VASP. Which you - choose should depend on factors such as computer architecture. -- ``tp gen kpoints``: Generates a VASP KPOINTS file with a mix of - weighted and zero-weighted k-points, which are useful for generating - a dense but cheap mesh for AMSET, amoung other things. Be sure to do - proper convergence testing! - ----------- -``tp get`` ----------- - -Gets specific data points from a data file. Rounds dependent variables -to the nearest datum in the file and doesn't interpolate, but will tell -you the exact conditions it used (as opposed to the ones you inputted). -Based around the ``tp.data.resolve.resolve`` function. - -- ``tp get amset`` -- ``tp get boltztrap`` -- ``tp get phonopy`` -- ``tp get zt`` - ------------ -``tp plot`` ------------ - -Plotting tools. - -- ``tp plot avg-rates``: amset scattering rates against doping - concentration and/ or temperature. -- ``tp plot cumkappa``: cumulative lattice thermal conductivity against - frequency or mean free path. Python: ``tp.plot.frequency.add_cumkappa`` - or ``tp.plot.mfp.add_cumkappa``. -- ``tp plot dos``: phonon density of states. Python: - ``tp.plot.frequency.add_dos``. -- ``tp plot kappa``: line graphs of thermal conductivity against - temperature. Can plot a lines for different directions, or different - files. Auto-generates legend. -- ``tp plot kappa-target``: heatmap of the highest lattice thermal - conductivity possible to reach a target ZT against temperature and - carrier concentration. Useful to help decide if a material is worth - doing expensive third-order phonon calculations on. Python: - ``tp.plot.heatmap.add_kappa_target``. -- ``tp plot phonons``: plots and overlays phonon dispersions. Useful for - convergence. Python: ``tp.plot.phonons.add_dispersion`` or - ``tp.plot.phonons.add_multi``. -- ``tp plot transport``: up to four electronic transport properties (or - lattice thermal conductivity) against temperature. Multiple lines can - represent doping concentration, direction or files. Auto-generates - legend. -- ``tp plot waterfall``: third-order phonon properties per band and - qpoint. Can have an optional quantitt projected on the colour axis, - or be converted to a density map. Python: - ``tp.plot.frequency.add_waterfall`` or - ``tp.plot.frequency.add_projected_waterfall`` or - ``tp.plot.frequency.add_density``. -- ``tp plot wideband``: broadened phonon dispersion, indicating - scattering. Python: ``tp.plot.phonons.add_wideband``. -- ``tp plot ztmap``: heatmap of zt against temperature and carrier - concentration. Python: ``tp.plot.heatmap.add_ztmap``. - ----------- -``tp run`` ----------- - -Runs postprocessing codes efficiently. - -- ``tp run boltztrap``: Runs BoltzTraP from VASP outputs and writes to - hdf5. Significantly faster and more robust than Pytmatgen. Still - requires the BoltzTraP ``x_trans``. Python: ``tp.data.run.boltztrap``. - ------------ -``tp save`` ------------ - -Saves data to files. - -- ``tp save cumkappa``: saves cumulative lattice thermal conductivity to - a plain text file. Python: ``tp.data.save.cumkappa``. -- ``tp save kappa``: saves lattice thermal conductivity to a plain text - file. -- ``tp save zt``: saves ZT to a hdf5 file, as well as the max lattice - thermal conductivity at each temperature and the associated carrier - concentration to a human-readable yaml, and prints the max ZT across - all temperatures to the terminal. Python: ``tp.data.save.zt``. +Command-line scripts for rapid analysis. + +ThermoPlotter uses `click`_ to organise the command line interface (cli). +This allows a more navigable, flexible and maintainable cli, but is slightly +different to the commonly-used ``argparse``. There are two main +practical differences for the user: + +1. The modular structure: the overarching command is ``tp``, running + this lists the sub commands, likewise with each of those (e.g. ``tp + plot``). The full command currently has three parts, e.g. ``tp plot + waterfall``, after which you add the arguments. ``--help`` grants + information at every step. +2. Multiple arguments must use the ``--thing`` every time, i.e. in + ``argparse`` you may type ``-d a b c``, but in ``click`` you must + type ``-d a -d b -d c``. The exception is in ``ztdiff``, where kappa + and colour take exactly two arguments and are labelled only once + (i.e. --c red blue). + +.. _click: https://click.palletsprojects.com/en/8.0.x/ + +---------- +``tp gen`` +---------- + +Generates inputs for VASP. + +- ``tp gen kpar``: generates suggestions for KPAR in VASP. Which you + choose should depend on factors such as computer architecture. +- ``tp gen kpoints``: Generates a VASP KPOINTS file with a mix of + weighted and zero-weighted k-points, which are useful for generating + a dense but cheap mesh for AMSET, amoung other things. Be sure to do + proper convergence testing! + +---------- +``tp get`` +---------- + +Gets specific data points from a data file. Rounds dependent variables +to the nearest datum in the file and doesn't interpolate, but will tell +you the exact conditions it used (as opposed to the ones you inputted). +``get zt`` additionally has a ``--max`` option for max ZT. +Based around the ``tp.data.utilities.resolve`` function. + +- ``tp get amset`` +- ``tp get boltztrap`` +- ``tp get phonopy`` +- ``tp get zt`` + +----------- +``tp plot`` +----------- + +Plotting tools. + +- ``tp plot avg-rates``: amset scattering rates against doping + concentration and/ or temperature. +- ``tp plot cumkappa``: cumulative lattice thermal conductivity against + frequency or mean free path. Python: ``tp.plot.frequency.add_cumkappa`` + or ``tp.plot.mfp.add_cumkappa``. +- ``tp plot dos``: phonon density of states. Python: + ``tp.plot.frequency.add_dos``. +- ``tp plot kappa``: line graphs of thermal conductivity against + temperature. Can plot a lines for different directions, or different + files. Auto-generates legend. +- ``tp plot kappa-target``: heatmap of the highest lattice thermal + conductivity possible to reach a target ZT against temperature and + carrier concentration. Useful to help decide if a material is worth + doing expensive third-order phonon calculations on. Python: + ``tp.plot.heatmap.add_kappa_target``. +- ``tp plot phonons``: plots and overlays phonon dispersions. Useful for + convergence. Python: ``tp.plot.phonons.add_dispersion`` or + ``tp.plot.phonons.add_multi``. +- ``tp plot transport``: up to four electronic transport properties (or + lattice thermal conductivity) against temperature. Multiple lines can + represent doping concentration, direction or files. Auto-generates + legend. +- ``tp plot waterfall``: third-order phonon properties per band and + qpoint. Can have an optional quantity projected on the colour axis, + or be converted to a density map. Python: + ``tp.plot.frequency.add_waterfall`` or + ``tp.plot.frequency.add_projected_waterfall`` or + ``tp.plot.frequency.add_density``. +- ``tp plot wideband``: broadened phonon dispersion, indicating + scattering. Python: ``tp.plot.phonons.add_wideband``. +- ``tp plot ztmap``: heatmap of ZT or power factor against temperature + and carrier concentration. Python: ``tp.plot.heatmap.add_ztmap``. or + ``tp.plot.heatmap.add_pfmap``. +- ``tp plot ztdiff``: heatmap of the difference of two ZTs or power + factors against temperature and carrier concentration. Python: + ``tp.plot.heatmap.add_ztdiff`` or ``tp.plot.heatmap.add_pfdiff``. + +---------- +``tp run`` +---------- + +Runs postprocessing codes efficiently. + +- ``tp run boltztrap``: Runs BoltzTraP from VASP outputs and writes to + hdf5. Significantly faster and more robust than Pytmatgen. Still + requires the BoltzTraP ``x_trans``. Python: ``tp.data.run.boltztrap``. + +----------- +``tp save`` +----------- + +Saves data to files. + +- ``tp save cumkappa``: saves cumulative lattice thermal conductivity to + a plain text file. Python: ``tp.data.save.cumkappa``. +- ``tp save kappa``: saves lattice thermal conductivity to a plain text + file. +- ``tp save zt``: saves ZT to a hdf5 file, as well as the max lattice + thermal conductivity at each temperature and the associated carrier + concentration to a human-readable yaml, and prints the max ZT across + all temperatures to the terminal. Python: ``tp.data.save.zt``. diff --git a/tp/cli/__init__.py b/tp/cli/__init__.py index 38a2d1f..f1d6930 100644 --- a/tp/cli/__init__.py +++ b/tp/cli/__init__.py @@ -1,12 +1,12 @@ -"""Provides CLI. - -Modules -------- - - cli - Command line interface functions - options - Option groups for cli functions. -""" - -from . import cli, options +"""Provides CLI. + +Modules +------- + + cli + Command line interface functions + options + Option groups for cli functions. +""" + +from . import cli, options diff --git a/tp/cli/cli.py b/tp/cli/cli.py index e3f0f27..309c458 100644 --- a/tp/cli/cli.py +++ b/tp/cli/cli.py @@ -1,2087 +1,2173 @@ -"""Provides a command line interface. - -Functions ---------- - - tp - gen - kpar - kpoints - get - amset - boltztrap - phono3py - zt - run - boltztrap - save - cumkappa - kappa - zt - plot - avg_rates - cumkappa - dos - kappa - kappa_target - phonons - transport - waterfall - wideband - ztmap -""" - -import click -import h5py -import matplotlib as mpl -import numpy as np -import tp -import warnings -from copy import deepcopy -from tp.cli.options import * - -@click.group() -def tp_cli(): - """Command line tools for transport properties.""" - return - - -@tp_cli.group() -def gen(): - """Tools for generating calculation inputs.""" - return - - -@gen.command() -@kpoints_options -def kpar(kpoints, mesh, poscar): - """Suggests KPAR values for VASP. - - Reads a KPOINTS file by default, but a different file or mesh can be - specified. - """ - - if kpoints is not None: - pass - elif mesh != (): - kpoints = mesh - else: - kpoints = 'KPOINTS' - - k = tp.setup.vasp.get_kpar(kpoints, poscar=poscar) - ks = [str(kp) for kp in k] - click.echo('KPAR = {} or {}'.format(','.join(ks[:-1]), ks[-1])) - - return - - -@gen.command() -@kpoints_options -@click.option('-z', '--zero-kpoints', '--zero-ibzkpt', - help='IBZKPT file path. Overrides --zero-mesh.', - type=click.Path(exists=True, file_okay=True, dir_okay=False)) -@click.option('--zero-mesh', - help='zero-weighted mesh. Overridden by --zero-kpoints.', - nargs=3, - type=int) -@click.option('-o', '--output', - help='Output path.', - type=click.Path(file_okay=True, dir_okay=False), - default='KPOINTS', - show_default=True) -def kpoints(kpoints, mesh, poscar, zero_kpoints, zero_mesh, output): - """Generates KPOINTS file for VASP with 0-weighted KPOINTS. - - Accepts either meshes, which are not preferred as they may not be - the same as VASP would choose, or IBZKPT files. - """ - - if kpoints is not None: - pass - elif mesh != (): - kpoints = mesh - else: - kpoints = 'KPOINTS' - - if zero_kpoints is None and zero_mesh != (): - zero_kpoints = zero_mesh - - tp.setup.vasp.get_kpoints(kpoints, zero_kpoints, poscar=poscar, - output=output) - - return - - - -@tp_cli.group() -def get(): - """Tools for accessing data.""" - return - - -@get.command('amset') -@input_argument -@click.option('-q', '--quantity', - help='Quantity to read.', - default='conductivity', - show_default=True) -@doping_type_option -@doping_option -@direction_option -@temperature_option -@click.option('--spin', - help='Spin direction.', - type=click.Choice(['up', 'down', 'avg'], case_sensitive=False), - default='avg', - show_default=True) -@click.option('-s', '--scattering', - help='Scattering mechanism.', - type=click.Choice(['ADP', 'IMP', 'PIE', 'POP', 'total'], - case_sensitive=False), - default='total', - show_default=True) -@click.option('-b', '--band', - help='AMSET band index (1-indexed). Only for bands used in ' - 'AMSET postprocessing, not for the original calculation.', - type=int, - default=1, - show_default=True) -@click.option('--kpoint', - help='k-point coordinates.', - type=click.FloatRange(0, 1), - nargs=3, - default=[0., 0., 0.], - show_default=True) -@click.option('-p', '--poscar', - help='POSCAR path. Required for --qpoint.', - type=click.Path(file_okay=True, dir_okay=False), - default='POSCAR', - show_default=True) - -def get_amset(filename, quantity, dtype, doping, direction, temperature, spin, - scattering, band, kpoint, poscar): - """Prints AMSET values at given conditions. - - Requires an AMSET transport or mesh file. - """ - # I'm making a few of these for different inputs so it doesn't get - # too unwieldly checking which source they're from, but they could - # also be combined. - - if quantity == 'scattering_rates': - quantity = 'weighted_rates' - - try: - data = tp.data.load.amset(filename, quantity, doping=dtype) - except UnicodeDecodeError: - data = tp.data.load.amset_mesh(filename, quantity, spin=spin, - doping=dtype) - - dims = data['meta']['dimensions'][quantity] - if 'kpoint' in dims: - from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer - from pymatgen.io.vasp.inputs import Poscar - - struct = Poscar.from_file(poscar).structure - sg = SpacegroupAnalyzer(struct) - symops = sg.get_point_group_operations(cartesian=False) - ki = tp.plot.phonons.get_equivalent_qpoint(data['kpoint'], symops, - kpoint) - kpt = data['kpoint'][ki] - else: - kpt = None - if 'temperature' not in dims: - temperature = None - if 'doping' not in dims: - doping = None - - data = tp.data.resolve.resolve(data, quantity, direction=direction, - temperature=temperature, stype=scattering, - dtype=dtype, doping=doping, kpoint=kpt) - if 'band' in dims: - data[quantity] = data[quantity][band-1] - if len(str(band)) > 1 and str(band)[-2:] in ['11', '12', '13']: - suffix = 'th' - elif str(band)[-1] == '1': - suffix = 'st' - elif str(band)[-1] == '2': - suffix = 'nd' - elif str(band)[-1] == '3': - suffix = 'rd' - else: - suffix = 'th' - - printq = '' - for i, l in enumerate(quantity): - if l == '_': - printq += ' ' - else: - printq += l - if printq[-1] == 's': - printq = printq[:-1] - - print('The {}'.format(printq), end=' ') - end = ' ' - if 'band' in dims: - print('of the {}{} band in AMSET'.format(band, suffix), end=end) - if 'kpoint' in dims: - k = data['kpoint'][ki] - print('at ({:.3f}, {:.3f}, {:.3f})'.format(k[0], k[1], k[2]), end=end) - if 3 in dims: - print('in the {} direction'.format(direction), end=end) - dims.remove(3) - if 3 in dims: - dims.remove(3) - if 'stype' in dims: - print('due to {} scattering'.format(scattering), end=end) - dims.remove('stype') - if 'temperature' in dims: - if len(dims) == 2: - end = ' and ' - print('at {:d} K'.format(int(data['meta']['temperature'])), end=end) - dims.remove('temperature') - if 'doping' in dims: - print('{:.3e} carriers cm^-3'.format(data['meta']['doping']), end=' ') - print('is {:.3} {}.'.format(data[quantity], tp.settings.units()[quantity])) - - return - -@get.command('boltztrap') -@input_argument -@click.option('-q', '--quantity', - help='Quantity to read.', - default='conductivity', - show_default=True) -@doping_type_option -@doping_option -@direction_option -@temperature_option - -def get_boltztrap(filename, quantity, dtype, doping, direction, temperature): - """Prints BoltzTraP values at given conditions. - - Requires a tp boltztrap.hdf5 file. - """ - # I'm making a few of these for different inputs so it doesn't get - # too unwieldly checking which source they're from, but they could - # also be combined. - - data = tp.data.load.boltztrap(filename, quantity, doping=dtype) - - dims = data['meta']['dimensions'][quantity] - if 'temperature' not in dims: - temperature = None - if 'doping' not in dims: - doping = None - - data = tp.data.resolve.resolve(data, quantity, direction=direction, - temperature=temperature, dtype=dtype, - doping=doping) - printq = '' - for i, l in enumerate(quantity): - if l == '_': - printq += ' ' - else: - printq += l - if printq[-1] == 's': - printq = printq[:-1] - - end = ' ' - print('The {}-type {}'.format(data['meta']['doping_type'], printq), end=' ') - if 3 in dims: - print('in the {} direction'.format(direction), end=end) - dims.remove(3) - if 3 in dims: - dims.remove(3) - if 'temperature' in dims: - if len(dims) == 2: - end = ' and ' - print('at {:d} K'.format(int(data['meta']['temperature'])), end=end) - dims.remove('temperature') - if 'doping' in dims: - print('{:.3e} carriers cm^-3'.format(data['meta']['doping']), end=' ') - print('is {:.3} {}.'.format(data[quantity], tp.settings.units()[quantity])) - - return - - -@get.command('phono3py') -@input_argument -@click.option('-q', '--quantity', - help='Quantity to read.', - default='lattice_thermal_conductivity', - show_default=True) -@direction_option -@temperature_option -@click.option('-b', '--band', - help='Phonon band index (1-indexed).', - type=int, - default=1, - show_default=True) -@click.option('--qpoint', - help='q-point coordinates.', - type=click.FloatRange(0, 1), - nargs=3, - default=[0., 0., 0.], - show_default=True) -@click.option('-p', '--poscar', - help='POSCAR path. Required for --qpoint.', - type=click.Path(file_okay=True, dir_okay=False), - default='POSCAR', - show_default=True) - -def get_phono3py(filename, quantity, direction, temperature, band, qpoint, - poscar): - """Prints Phono3py values at given conditions. - - Requires a Phono3py kappa file. - """ - # I'm making a few of these for different inputs so it doesn't get - # too unwieldly checking which source they're from, but they could - # also be combined. - - data = tp.data.load.phono3py(filename, quantity) - - dims = data['meta']['dimensions'][quantity] - if 'qpoint' in dims: - from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer - from pymatgen.io.vasp.inputs import Poscar - - struct = Poscar.from_file(poscar).structure - sg = SpacegroupAnalyzer(struct) - symops = sg.get_point_group_operations(cartesian=False) - qi = tp.plot.phonons.get_equivalent_qpoint(data['qpoint'], symops, - qpoint) - qpt = data['qpoint'][qi] - else: - qpt = None - if 'temperature' not in dims: - temperature = None - - data = tp.data.resolve.resolve(data, quantity, direction=direction, - temperature=temperature, qpoint=qpt) - if 'band' in dims: - data[quantity] = data[quantity][band-1] - if len(str(band)) > 1 and str(band)[-2:] in ['11', '12', '13']: - suffix = 'th' - elif str(band)[-1] == '1': - suffix = 'st' - elif str(band)[-1] == '2': - suffix = 'nd' - elif str(band)[-1] == '3': - suffix = 'rd' - else: - suffix = 'th' - - printq = '' - for i, l in enumerate(quantity): - if l == '_': - printq += ' ' - else: - printq += l - if printq[-1] == 's': - printq = printq[:-1] - - end = ' ' - print('The {}'.format(printq), end=end) - if 'band' in dims: - print('of the {}{} band'.format(band, suffix), end=end) - if 'qpoint' in dims: - q = data['qpoint'][qi] - print('at ({:.3f}, {:.3f}, {:.3f})'.format(q[0], q[1], q[2]), end=end) - if 3 in dims: - print('in the {} direction'.format(direction), end=end) - if 'temperature' in dims: - print('at {:d} K'.format(int(data['meta']['temperature'])), end=end) - print('is {:.3} {}.'.format(data[quantity], tp.settings.units()[quantity])) - - return - - -@get.command('zt') -@input_argument -@click.option('-k', '--kappa', - help='Phono3py kappa-mxxx.hdf5.', - type=click.Path(exists=True, file_okay=True, dir_okay=False)) -@doping_type_option -@doping_option -@direction_option -@temperature_option -def get_zt(filename, kappa, dtype, doping, direction, temperature): - """Calculates and prints the ZT at given conditions. - - Requires electronic input file, and preferably phononic input, else - lattice thermal conductivity defaults to 1. - """ - - try: - edata = tp.data.load.amset(filename) - except UnicodeDecodeError: - try: - edata = tp.data.load.boltztrap(filename, doping=dtype) - except Exception: - data = h5py.File(filename, 'r') - edata = dict(data) - for key in edata.keys(): - if isinstance(edata[key], dict) and dtype in edata[key]: - edata[key] = edata[key][dtype][()] - - equants = ['conductivity', 'seebeck', 'electronic_thermal_conductivity'] - ltc = 'lattice_thermal_conductivity' - - if 'zt' in edata: - edata = tp.data.resolve.resolve(edata, 'zt', direction=direction, - doping=doping, temperature=temperature) - elif kappa is not None: - kdata = tp.data.load.phono3py(kappa) - edata, kdata = tp.calculate.interpolate(edata, kdata, 'temperature', - equants, ltc, kind='cubic') - edata[ltc] = kdata[ltc] - edata['meta']['dimensions'][ltc] = kdata['meta']['dimensions'][ltc] - edata = tp.calculate.zt_fromdict(edata) - edata = tp.data.resolve.resolve(edata, 'zt', direction=direction, - doping=doping, temperature=temperature) - else: - warnings.warn('Lattice thermal conductivity set to 1. For a more ' - 'accurate calculation, pass a phono3py kappa file to -k.') - edata[ltc] = np.ones((len(edata['temperature']), 3, 3)) - - edata['meta']['dimensions'][ltc] = ['temperature'] - edata = tp.calculate.zt_fromdict(edata) - edata = tp.data.resolve.resolve(edata, 'zt', direction=direction, - doping=doping, temperature=temperature) - - zt = edata['zt'] - n = edata['meta']['doping'] - t = int(edata['meta']['temperature']) - - print('The ZT in the {} direction at {:d} K and {:.3e} carriers cm^-3 ' - 'is {:.3f}'.format(direction, t, n, zt)) - - return - - -@tp_cli.group() -def run(): - """Tools for transport properties postprocessing.""" - return - - -@run.command() - -@click.option('--tmin', - help='Set minimum temperature in K. Does not speed up ' - 'calculation, just discards data.', - type=float) -@click.option('--tmax', - help='Maximum temperature in K.', - default=1000., - show_default=True) -@click.option('--tstep', - help='Temperature step size in K.', - default=50., - show_default=True) - -@click.option('--dmin', - help='Minimum doping in cm^-3.', - default=1e18, - show_default=True) -@click.option('--dmax', - help='Maximum doping in cm^-3.', - default=1e21, - show_default=True) -@click.option('--ndope', - help='number of doping concetrations to calculate.', - default=16, - show_default=True) - -@click.option('-r', '--relaxation_time', - help='Charge carrier relaxation time in s.', - default=1e-14, - show_default=True) -@click.option('-l', '--lpfac', - help='Factor to interpolate the DoS density by.', - default=10, - show_default=True) - -@click.option('-k', '--kmode', - help='Kappa calculation method. Options:' - 'boltzmann: boltztrap method (default); ' - 'wiedemann: Wiedemann-Franz law with constant L; ' - 'snyder: Wiedemann-Franz law with L dependent on ' - 'Seebeck coefficient.', - default='boltzmann', - type=click.Choice(['boltzmann', 'wiedemann', 'snyder'], - case_sensitive=False), - show_default=False) -@click.option('--run/--norun', - help='Run BoltzTraP. [default: run]', - default=True, - show_default=False) -@click.option('--analyse/--noanalyse', - help='Analyse BoltzTraP. [default: analyse]', - default=True, - show_default=False) - -@click.option('--kpoints', - help='Path to KPOINTS if there are zero-weighted kpoints.', - default='KPOINTS', - type=click.Path(exists=True, file_okay=True, dir_okay=False), - show_default=True) -@click.option('-v', '--vasprun', - help='Path to vasprun.xml.', - default='vasprun.xml', - type=click.Path(exists=True, file_okay=True, dir_okay=False), - show_default=True) -@click.option('-o', '--output', - help='Output filename.', - default='boltztrap.hdf5', - show_default=True) - -def boltztrap(tmin, tmax, tstep, dmin, dmax, ndope, relaxation_time, lpfac, - kmode, run, analyse, kpoints, vasprun, output): - """Runs BoltzTraP and sends data to hdf5.""" - - doping = np.geomspace(dmin, dmax, ndope) - - tp.data.run.boltztrap(tmax=tmax, tstep=tstep, tmin=tmin, doping=doping, - ke_mode=kmode, vasprun=vasprun, kpoints=kpoints, - relaxation_time=relaxation_time, lpfac=lpfac, - run=run, analyse=analyse, output=output) - - return - - - -@tp_cli.group() -def save(): - """Tools for saving data.""" - return - - -@save.command('cumkappa') -@input_argument -@click.option('--mfp/--frequency', - help='x-axis quantity. [default: frequency]', - default=False, - show_default=False) -@direction_option -@temperature_option -@click.option('-o', '--output', - help='Output filename, sans extension.', - default='tp-cumkappa', - show_default=True) -@click.option('-e', '--extension', - help='File type.', - type=click.Choice(['dat', 'csv'], case_sensitive=False), - multiple=True, - default=['dat'], - show_default=True) -def save_cumkappa(filename, mfp, direction, temperature, output, extension): - """Extracts cumulative kappa from Phono3py hdf5. - - Saves to dat and/ or csv. - """ - - tp.data.save.cumkappa(filename, mfp=mfp, direction=direction, - temperature=temperature, output=output, - extension=extension) - for e in extension: - click.echo('{}.{} written'.format(output, e)) - - return - - -@save.command('kappa') -@input_argument -@directions_option -@click.option('-o', '--output', - help='Output filenames, sans extension.', - default='tp-kappa', - show_default=True) -def save_kappa(filename, direction, output): - """Extracts kappa from Phono3py hdf5. - - Saves to text file. - """ - - f = tp.data.load.phono3py(filename) - - units = tp.settings.units() - header = 'T({})'.format(units['temperature']) - data = [f['temperature']] - for d in direction: - aniso = tp.data.resolve.resolve(f, 'lattice_thermal_conductivity', - direction=d) - header += ' kappa_{}({})'.format(d, units['lattice_thermal_conductivity']) - data.append(aniso['lattice_thermal_conductivity']) - - np.savetxt('{}.dat'.format(output), np.transpose(data), header=header) - click.echo('{}.dat written'.format(output)) - - return - - -@save.command('zt') -@input_argument -@click.option('-k', '--kappa', - help='Phono3py kappa-mxxx.hdf5.', - type=click.Path(exists=True, file_okay=True, dir_okay=False)) -@doping_type_option -@direction_option -@interpolate_options -@click.option('-o', '--output', - help='Output filename, sans extension.', - default='tp-zt', - show_default=True) -def save_zt(filename, kappa, dtype, direction, interpolate, kind, output): - """Extracts ZT from electronic transport data file. - - Saves ZT to hdf5 and highlights to yaml, and prints max to stdout. - Currently accepts AMSET transport json or BoltzTraP hdf5, along with - Phono3py hdf5 for lattice thermal conductivity. - """ - - tp.data.save.zt(filename, kappa, direction=direction, doping=dtype, - tinterp=interpolate, dinterp=interpolate, kind=kind, - output=output) - click.echo('{0}.yaml and {0}.hdf5 written'.format(output)) - - return - - - -@tp_cli.group() -def plot(): - """Tools for plotting.""" - return - - -@plot.command() -@inputs_argument -@click.option('--total/--nototal', - help='Plot total scattering rate [default: total]', - default=True, - show_default=False) -@click.option('-x', '--x', - help='x-axis variable.', - type=click.Choice(['temperature', 'doping', 'both'], - case_sensitive=False), - default='both', - show_default=True) -@click.option('--crt', - help='Constant relaxation time value. [default: off]', - type=float) -@doping_option -@temperature_option - -@click.option('-c', '--colour', - help='Colourmap name or list of colours in the order ' - 'plotted. Total and CRT are plotted last.', - multiple=True, - default=['tab10'], - show_default=True) -@line_options - -@xy_limit_options -@plot_io_options -@click.option('-o', '--output', - help='Output filename, sans extension.', - default='tp-avg-rates', - show_default=True) -@verbose_option - -def avg_rates(filenames, total, x, crt, doping, temperature, colour, linestyle, - marker, xmin, xmax, ymin, ymax, style, large, extension, output, - verbose): - """Plots averaged scattering rates. - - Requires AMSET mesh files. Plots scattering rates averaged over - kpoints and weighted by the derivative of the Fermi-Dirac - distribution against tempearture or carrier concentration or both. - If one file is given, it will be used for both plots, or if two are - specified the one with the most temperatures will be used for the - temperature plot and the one with the most carrier concentrations - will be used for the doping plot. x-limits only work for individual - plots. - """ - - if x == 'both': - axes = tp.axes.large if large else tp.axes.small - fig, ax, add_legend = axes.two_h(style) - else: - axes = tp.axes.large if large else tp.axes.small - fig, ax, add_legend = axes.one(style) - tax = ax[0] if x == 'both' else ax - dax = ax[1] if x == 'both' else ax - - if len(filenames) == 1: - data = [tp.data.load.amset_mesh(filenames[0], 'weighted_rates')] - tindex = 0 - dindex = 0 - elif len(filenames) == 2: - data = [tp.data.load.amset_mesh(f, 'weighted_rates') for f in filenames] - tindex = 0 if len(data[0]['temperature']) > len(data[1]['temperature']) else 1 - dindex = 0 if len(data[0]['doping']) > len(data[1]['doping']) else 1 - if verbose: - print('Using {} for the temperature data.'.format(filenames[tindex])) - print('Using {} for the doping data.'.format(filenames[dindex])) - else: - raise Exception('Please specify at most two filenames') - - nlines = np.amax([len(d['stype']) for d in data]) - if total: - nlines += 1 - if crt is not None: - nlines += 1 - - linestyle = list(linestyle) - colour = list(colour) - marker = list(marker) - if len(colour) == 1: - colour = colour[0] - - try: - colours = mpl.cm.get_cmap(colour)(np.linspace(0, 1, nlines)) - colours = [c for c in colours] - except ValueError: - if isinstance(colour, str) and colour == 'skelton': - colour = tp.plot.colour.skelton() - colours = [colour(i) for i in np.linspace(0, 1, nlines)] - else: - colours = colour - - while len(colours) < nlines: - colours.append(colours[-1]) - while len(linestyle) < nlines: - linestyle.append('solid') - while len(marker) < nlines: - marker.append(None) - - labels = tp.settings.large_labels() if large else tp.settings.labels() - if x == 'temperature' or x == 'both': - tdata = tp.data.resolve.resolve(data[tindex], 'weighted_rates', - doping=doping) - if verbose: - print('Using {} {}.'.format(tdata['meta']['doping'], - tdata['meta']['units']['doping'])) - for i, rate in enumerate(data[tindex]['stype']): - tax.plot(tdata['temperature'], tdata['weighted_rates'][i], - color=colours[i], linestyle=linestyle[i], - marker=marker[i], label=rate) - if total: - i += 1 - totrate = np.sum(tdata['weighted_rates'], axis=0) - tax.plot(tdata['temperature'], totrate, color=colours[i], - linestyle=linestyle[i], marker=marker[i], label='Total') - if crt is not None: - i += 1 - crtrate = np.full(len(tdata['temperature']), crt) - tax.plot(tdata['temperature'], crtrate, color=colours[i], - linestyle=linestyle[i], marker=marker[i], label='CRT') - tax.set_xlabel(labels['temperature']) - tax.set_ylabel(labels['scattering_rates']) - tp.plot.utilities.set_locators(tax, x='linear', y='log') - - if x == 'doping' or x == 'both': - ddata = tp.data.resolve.resolve(data[dindex], 'weighted_rates', - temperature=temperature) - if verbose: - print('Using {} {}.'.format(ddata['meta']['temperature'], - ddata['meta']['units']['temperature'])) - for i, rate in enumerate(data[dindex]['stype']): - dax.plot(np.abs(ddata['doping']), ddata['weighted_rates'][i], - color=colours[i], linestyle=linestyle[i], - marker=marker[i], label=rate) - if total: - i += 1 - totrate = np.sum(ddata['weighted_rates'], axis=0) - dax.plot(np.abs(ddata['doping']), totrate, color=colours[i], - linestyle=linestyle[i], marker=marker[i], label='Total') - if crt is not None: - i += 1 - crtrate = np.full(len(ddata['doping']), crt) - dax.plot(np.abs(ddata['doping']), crtrate, color=colours[i], - linestyle=linestyle[i], marker=marker[i], label='CRT') - dax.set_xlabel(labels['doping']) - dax.set_ylabel(labels['scattering_rates']) - tp.plot.utilities.set_locators(dax, x='log', y='log') - - add_legend(title='Rate') - - if x != 'both': - if xmin is not None: - if xmax is not None: - ax.set_xlim(xmin, xmax) - else: - ax.set_xlim(left=xmin) - elif xmax is not None: - ax.set_xlim(right=xmax) - - if ymin is not None: - if ymax is not None: - for a in ax: - a.set_ylim(ymin, ymax) - else: - for a in ax: - ax.set_ylim(bottom=ymin) - elif ymax is not None: - for a in ax: - ax.set_ylim(top=ymax) - - for ext in extension: - fig.savefig('{}.{}'.format(output, ext)) - - return - - -@plot.command() -@inputs_argument -@click.option('--mfp/--frequency', - help='x-axis quantity. [default: frequency]', - default=False, - show_default=False) -@click.option('-p', '--percent/--raw', - help='Plot kappa in percent of total. [default: raw]', - default=False, - show_default=False) - -@directions_option -@temperature_option -@click.option('--xmin', metavar='xmin', - help='Override minimum x.', - type=float) -@click.option('--minkappa', - help='Minimum kappa to plot for --mfp in percent.', - type=click.FloatRange(0, 100), - default=1., - show_default=True) - -@click.option('-c', '--colour', - help='Colour(s).', - multiple=True, - default=None) -@fill_options -@line_options - -@xy_limit_options -@legend_options -@plot_io_options -@click.option('-o', '--output', - help='Output filename, sans extension.', - default='tp-cumkappa', - show_default=True) -@verbose_option - -def cumkappa(filenames, mfp, percent, direction, temperature, minkappa, colour, - fill, fillalpha, line, linestyle, marker, xmin, xmax, ymin, ymax, - label, legend_title, location, style, large, extension, output, - verbose): - """Plots cumulative kappa against frequency or mean free path. - - Reads Phono3py hdf5. Properties such as colour and linestyle loop, - so if you have two data files and two directions, only two colours - need to be specified, one for each direction; however if you want - one for each datafile, each will need to be repeated twice - consecutively. - """ - - linestyle = list(linestyle) - colour = list(colour) if len(colour) > 0 else None - label = list(label) if len(label) > 0 else None - marker = list(marker) if len(marker) > 0 else None - - axes = tp.axes.large if large else tp.axes.small - fig, ax, add_legend = axes.one(style) - - if mfp: - data = [tp.data.load.phono3py(f, ['mode_kappa', 'mean_free_path']) for f in filenames] - tp.plot.mfp.add_cum_kappa(ax, data, temperature=temperature, - direction=direction, colour=colour, - fill=fill, fillcolour=fillalpha, line=line, - kmin=minkappa, scale=percent, label=label, - linestyle=linestyle, marker=marker, - verbose=verbose) - else: - data = [tp.data.load.phono3py(f, ['mode_kappa', 'frequency']) for f in filenames] - tp.plot.frequency.add_cum_kappa(ax, data, temperature=temperature, - direction=direction, colour=colour, - fill=fill, fillcolour=fillalpha, - line=line, scale=percent, label=label, - marker=marker, linestyle=linestyle, - verbose=verbose) - - if large: - if mfp: - ax.set_xlabel(tp.settings.large_labels()['mean_free_path']) - if percent: - ax.set_ylabel(tp.settings.large_labels()['cumulative_percent']) - else: - ax.set_ylabel(tp.settings.large_labels()['cumulative_kappa']) - - if label is not None: - if location is None: - add_legend(title=legend_title) - else: - add_legend(title=legend_title, location=location) - - if xmin is not None: - if xmax is not None: - ax.set_xlim(xmin, xmax) - else: - ax.set_xlim(left=xmin) - elif xmax is not None: - ax.set_xlim(right=xmax) - - if ymin is not None: - if ymax is not None: - ax.set_ylim(ymin, ymax) - else: - ax.set_ylim(bottom=ymin) - elif ymax is not None: - ax.set_ylim(top=ymax) - - for ext in extension: - fig.savefig('{}.{}'.format(output, ext)) - - return - - -@plot.command() -@input_argument -@dos_options -@click.option('-c', '--colour', - help='Colour(s) in POSCAR order with total at the end or ' - 'colourmap name. If --notprojected, a single colour ' - 'can be specified. Total colour is overridden by ' - '--total-colour.', - multiple=True, - default=['tab10'], - show_default=True) -@fill_options -@line_options - -@xy_limit_options -@click.option('--legend-title', - help='Legend title. Accepts maths notation.') -@plot_io_options -@click.option('-o', '--output', - help='Output filename, sans extension.', - default='tp-dos', - show_default=True) - -def dos(filename, poscar, atoms, projected, total, total_label, total_colour, - colour, fill, fillalpha, line, linestyle, marker, xmin, xmax, ymin, - ymax, legend_title, location, style, large, extension, output): - """Plots a phonon density of states.""" - - axes = tp.axes.large if large else tp.axes.small - fig, ax, add_legend = axes.one(style) - - linestyle = list(linestyle) - colour = list(colour) - marker = list(marker) - if len(colour) == 1: - colour = colour[0] - - data = tp.data.load.phonopy_dos(filename, poscar, atoms) - tp.plot.frequency.add_dos(ax, data, projected=projected, total=total, - totallabel=total_label, colour=colour, - totalcolour=total_colour, fill=fill, - fillalpha=fillalpha, line=line, - linestyle=linestyle, marker=marker) - if location is None: - add_legend(title=legend_title) - else: - add_legend(title=legend_title, location=location) - - if xmin is not None: - if xmax is not None: - ax.set_xlim(xmin, xmax) - else: - ax.set_xlim(left=xmin) - elif xmax is not None: - ax.set_xlim(right=xmax) - - if ymin is not None: - if ymax is not None: - ax.set_ylim(ymin, ymax) - else: - ax.set_ylim(bottom=ymin) - elif ymax is not None: - ax.set_ylim(top=ymax) - - for ext in extension: - fig.savefig('{}.{}'.format(output, ext)) - - return - - -@plot.command() -@click.option('-k', '--kfile', - help='Thermal data filename(s). Required for a ' - '--component of lattice or total.', - multiple=True) -@click.option('-e', '--efile', - help='Electronic data filename(s). Required for a ' - '--component of electronic or total.', - multiple=True) -@click.option('--component', - help='Thermal conductivity component.', - default='lattice', - type=click.Choice(['lattice', 'electronic', 'total'], - case_sensitive=False), - show_default=True) -@directions_option -@click.option('--tmin', - help='Minimum temperature to plot, by default in K.', - default=300., - show_default=True) -@click.option('--tmax', - help='Maximum temperature to plot, by default in K.', - default=np.inf, - show_default=False) -@doping_type_option -@doping_option - -@click.option('-c', '--colour', - help='Colourmap name or min and max colours or list of ' - 'colours.', - multiple=True, - default=['tab10'], - show_default=True) -@line_options - -@xy_limit_options -@auto_legend_options -@plot_io_options -@click.option('-o', '--output', - help='Output filename, sans extension.', - default='tp-kappa', - show_default=True) - -def kappa(kfile, efile, component, direction, tmin, tmax, dtype, doping, - colour, linestyle, marker, xmin, xmax, ymin, ymax, label, - legend_title, legend, location, style, large, extension, output): - """Plots line graphs of thermal conductivity against temperature. - - Currently not all combinations of inputs work. If multiple --direction - are specified, only the first file will be read. If --component is - total and one --direction but multiple sets of files are specified, - either there must be the same number of each, or only one file of - one type (electronic or phononic), in which case it is used for all - instances of the other. - """ - # Future: If multiple components are specified, only one set of - # input files are accepted.? - - linestyle = list(linestyle) - marker = list(marker) - label = list(label) - colour = list(colour) - - tc = 'thermal_conductivity' - etc = 'electronic_thermal_conductivity' - ltc = 'lattice_thermal_conductivity' - - axes = tp.axes.large if large else tp.axes.small - fig, ax, add_legend = axes.one(style) - - if component in ['electronic', 'total']: - if len(efile) != 0: - edata = [] - for f in efile: - try: - edata.append(tp.data.load.amset(f)) - except UnicodeDecodeError: - try: - edata.append(tp.data.load.boltztrap(f, doping=dtype)) - except Exception: - data = h5py.File(f, 'r') - edata.append(dict(data)) - for key in edata[-1].keys(): - if isinstance(edata[-1][key], dict) and \ - dtype in edata[-1][key]: - edata[-1][key] = edata[-1][key][dtype][()] - else: - raise Exception('--efile must be specified for a ' - '--component of electronic or total.') - if component in ['lattice', 'total']: - if len(kfile) != 0: - kdata = [] - for f in kfile: - kdata.append(tp.data.load.phono3py(f)) - else: - raise Exception('--kfile must be specified for a ' - '--component of lattice or total.') - - data = [] - defleg = {'labels': [], 'title': None} # default legend - if component == 'total': - q = tc - if len(direction) > 1: - defleg['title'] = 'Direction' - defleg['labels'] = direction - for d in direction: - kdata2 = tp.data.resolve.resolve(kdata[0], ltc, direction=d) - edata2 = tp.data.resolve.resolve(edata[0], etc, doping=doping, - direction=d) - kdata2, edata2 = tp.calculate.interpolate(kdata2, edata2, - 'temperature', ltc, - etc, kind='cubic') - data.append({'temperature': kdata2['temperature'], - tc: kdata2[ltc] + edata2[etc]}) - elif len(kdata) == len(edata): - defleg['title'] = 'Phononic Data' - defleg['labels'] = kfile - for i in range(len(kdata)): - kdata[i] = tp.data.resolve.resolve(kdata[i], ltc, - direction=direction[0]) - edata[i] = tp.data.resolve.resolve(edata[i], etc, doping=doping, - direction=direction[0]) - kdata[i], edata[i] = tp.calculate.interpolate(kdata[i], - edata[i], - 'temperature', - ltc, etc, - kind='cubic') - data.append({'temperature': kdata[i]['temperature'], - tc: kdata[i][ltc] + edata[i][etc]}) - elif len(kdata) == 1: - defleg['title'] = 'Electronic Data' - defleg['labels'] = efile - kdata[0] = tp.data.resolve.resolve(kdata[0], ltc, - direction=direction[0]) - for i in range(len(edata)): - edata[i] = tp.data.resolve.resolve(edata[i], etc, doping=doping, - direction=direction[0]) - kdata2 = kdata[0] # in case of different-sized arrays - kdata2, edata[i] = tp.calculate.interpolate(kdata2, edata[i], - 'temperature', - ltc, etc, - kind='cubic') - data.append({'temperature': kdata[i]['temperature'], - tc: kdata2[ltc] + edata[i][etc]}) - elif len(edata) == 1: - defleg['title'] = 'Phononic Data' - defleg['labels'] = kfile - edata[0] = tp.data.resolve.resolve(edata[0], etc, doping=doping, - direction=direction[0]) - for i in range(len(kdata)): - kdata[i] = tp.data.resolve.resolve(kdata[i], ltc, - direction=direction[0]) - edata2 = edata[0] - kdata[i], edata2 = tp.calculate.interpolate(kdata[i], edata2, - 'temperature', - ltc, etc, - kind='cubic') - data.append({'temperature': kdata[i]['temperature'], - tc: kdata[i][ltc] + edata2[etc]}) - elif component == 'lattice': - q = ltc - if len(direction) > 1: - defleg['title'] = 'Direction' - defleg['labels'] = direction - for d in direction: - kdata2 = tp.data.resolve.resolve(kdata[0], ltc, direction=d) - data.append({'temperature': kdata2['temperature'], - tc: kdata2[ltc]}) - else: - defleg['title'] = 'Phononic Data' - defleg['labels'] = kfile - for i in range(len(kdata)): - kdata[i] = tp.data.resolve.resolve(kdata[i], ltc, - direction=direction[0]) - data.append({'temperature': kdata[i]['temperature'], - tc: kdata[i][ltc]}) - elif component == 'electronic': - q = etc - if len(direction) > 1: - defleg['title'] = 'Direction' - defleg['labels'] = direction - for d in direction: - edata2 = tp.data.resolve.resolve(edata[0], etc, direction=d) - data.append({'temperature': edata2['temperature'], - tc: edata2[etc]}) - else: - defleg['title'] = 'Electronic Data' - defleg['labels'] = efile - for i in range(len(edata)): - edata[i] = tp.data.resolve.resolve(edata[i], etc, doping=doping, - direction=direction[0]) - data.append({'temperature': edata[i]['temperature'], - tc: edata[i][etc]}) - - if label == []: - label = defleg['labels'] - if legend_title is None: - legend_title = defleg['title'] - - try: - colours = mpl.cm.get_cmap(colour[0])(np.linspace(0, 1, len(data))) - colours = [c for c in colours] - except ValueError: - if isinstance(colour[0], str) and colour[0] == 'skelton': - colour = tp.plot.colour.skelton() - colours = [colour(i) for i in np.linspace(0, 1, len(data))] - elif len(colour) == 2 and len(data) != 2: - colour = tp.plot.colour.linear(*colour) - colours = [colour(i) for i in np.linspace(0, 1, len(data))] - else: - colours = colour - - while len(colours) < len(data): - colours.append(colours[-1]) - while len(linestyle) < len(data): - linestyle.append('solid') - while len(marker) < len(data): - marker.append(None) - while len(label) < len(data): - label.append(None) - - for i in range(len(data)): - j = np.where((np.array(data[i]['temperature']) <= tmax) - & (np.array(data[i]['temperature']) >= tmin))[0] - - ax.plot(np.array(data[i]['temperature'])[j], data[i][tc][j], - label='${}$'.format(label[i]), linestyle=linestyle[i], - marker=marker[i], c=colours[i]) - - if xmin is not None: - if xmax is not None: - ax.set_xlim(xmin, xmax) - else: - ax.set_xlim(left=xmin) - elif xmax is not None: - ax.set_xlim(right=xmax) - - if ymin is not None: - if ymax is not None: - ax.set_ylim(ymin, ymax) - else: - ax.set_ylim(bottom=ymin) - elif ymax is not None: - ax.set_ylim(top=ymax) - - axlabels = tp.settings.large_labels() if large else tp.settings.labels() - ax.set_xlabel(axlabels['temperature']) - ax.set_ylabel(axlabels[q]) - tp.plot.utilities.set_locators(ax, 'linear', 'linear') - if legend: - if location is None: - add_legend(title=legend_title) - else: - add_legend(title=legend_title, location=location) - - for ext in extension: - fig.savefig('{}.{}'.format(output, ext)) - - return - - -@plot.command() -@input_argument -@click.option('-z', '--zt', - help='Target ZT.', - type=click.FloatRange(0), - default=2., - show_default=True) - -@direction_option -@interpolate_options - -@click.option('-c', '--colour', - help='Colourmap name or #rrggbb highlight colour or min ' - 'and max and highlight #rrggbb colours to generate ' - 'a colourmap from.', - multiple=True, - default=['viridis'], - show_default=True) -@click.option('-n', '--negativecolour', - help='Colour for values below --cmin.', - default='grey', - show_default=True) - -@xy_limit_options -@c_limit_options -@plot_io_options -@click.option('-o', '--output', - help='Output filename, sans extension.', - default='tp-kappa-target', - show_default=True) - -def kappa_target(filename, zt, direction, interpolate, kind, colour, - negativecolour, xmin, xmax, ymin, ymax, cmin, cmax, style, - large, extension, output): - """Plots lattice thermal conductivity to reach a target ZT. - - Currently accepts AMSET transport json or BoltzTraP hdf5. - """ - - cmin = 0 if cmin is None else cmin - if len(colour) == 1: - colour = colour[0] - else: - colour = list(colour) - - axes = tp.axes.large if large else tp.axes.small - try: - edata = tp.data.load.amset(filename) - except UnicodeDecodeError: - edata = tp.data.load.boltztrap(filename) - - fig, ax, _ = axes.one_colourbar(style) - - cbar = tp.plot.heatmap.add_kappa_target(ax, edata, zt=zt, - direction=direction, - xinterp=interpolate, - yinterp=interpolate, - kind=kind, colour=colour, - negativecolour=negativecolour, - xmin=xmin, xmax=xmax, ymin=ymin, - ymax=ymax, cmin=cmin, cmax=cmax) - - if large: - cbar.set_label(tp.settings.large_labels()['lattice_thermal_conductivity']) - - for ext in extension: - fig.savefig('{}.{}'.format(output, ext)) - - return - - -@plot.command('phonons') -@inputs_argument -@click.option('--bandmin', - help='Minimum band index.', - type=click.IntRange(0)) -@click.option('--bandmax', - help='Maximum band index.', - type=click.IntRange(0)) - -@click.option('-c', '--colour', - help='Colourmap name or min and max colours or list of ' - 'colours.', - multiple=True, - default=['winter_r'], - show_default=True) -@line_options -@click.option('--xmarkcolour', - help='High-symmetry point line colour.', - default='black', - show_default=True) -@click.option('--xmarklinestyle', - help='High-symmetry point linestyle.', - default='solid', - show_default=True) - -@click.option('-d', '--dos', - help='projected_dos.dat or equivalent for optional DoS plot.', - type=click.Path(exists=True, file_okay=True, dir_okay=False)) -@dos_options -@click.option('--doscolour', - help='Colour(s) in POSCAR order with total at the end or ' - 'colourmap name. If --notprojected, a single colour ' - 'can be specified. Total colour is overridden by ' - '--total-colour.', - multiple=True, - default=['tab10'], - show_default=True) -@fill_options - -@legend_options -@plot_io_options -@click.option('-o', '--output', - help='Output filename, sans extension.', - default='tp-phonons', - show_default=True) - -def converge_phonons(filenames, bandmin, bandmax, colour, linestyle, marker, - xmarkcolour, xmarklinestyle, dos, poscar, atoms, - projected, total, total_label, total_colour, doscolour, - fill, fillalpha, line, label, legend_title, location, - style, large, extension, output): - """Plots and overlays phonon dispersions. - - Can have optional DoS on the side. - """ - - # Really the DoS bit should be in a chained command, but I'm having - # trouble getting that working atm. - - linestyle = list(linestyle) - if len(colour) == 1: - colour = colour[0] - else: - colour = list(colour) - if len(marker) == 0: - marker = [None] - else: - marker = list(marker) - if len(label) == 0: - label = [None] - else: - label = list(label) - if len(doscolour) == 1: - doscolour = doscolour[0] - else: - doscolour = list(doscolour) - - data = [tp.data.load.phonopy_dispersion(f) for f in filenames] - - axes = tp.axes.large if large else tp.axes.small - if dos is None: - fig, ax, add_legend = axes.one(style) - else: - fig, ax, add_legend = axes.one_dos(style) - dosax = ax[1] - ax = ax[0] - - tp.plot.phonons.add_multi(ax, data, colour=colour, linestyle=linestyle, - marker=marker, label=label, bandmin=bandmin, - bandmax=bandmax, - xmarkkwargs={'color': xmarkcolour, - 'linestyle': xmarklinestyle}) - if dos is not None: - dosdata = tp.data.load.phonopy_dos(dos, poscar, atoms) - tp.plot.frequency.add_dos(dosax, dosdata, projected=projected, - total=total, totallabel=total_label, - colour=doscolour, totalcolour=total_colour, - fill=fill, fillalpha=fillalpha, line=line, - invert=True) - dosax.set_ylim(ax.get_ylim()) - tp.plot.utilities.set_locators(dosax, dos=True) - - if label != [None] or dos is not None: - if location is None: - add_legend(title=legend_title) - else: - add_legend(title=legend_title, location=location) - - for ext in extension: - fig.savefig('{}.{}'.format(output, ext)) - - return - - -@plot.command() -@inputs_argument -@click.option('-k', '--kfile', - help='Thermal data filename(s). Required for a --quantity ' - 'of lattice_ or total_thermal_conductivity.', - multiple=True) -@click.option('-q', '--quantity', - help='Quantity(/ies) to plot. Max: 4.', - multiple=True, - default=['conductivity', 'seebeck', - 'electronic_thermal_conductivity'], - show_default=True) -@directions_option -@click.option('--tmin', - help='Minimum temperature to plot, by default in K.', - default=300., - show_default=True) -@click.option('--tmax', - help='Maximum temperature to plot, by default in K.', - default=np.inf, - show_default=False) -@doping_type_option -@dopings_option - -@click.option('-c', '--colour', - help='Colourmap name or min and max colours or list of ' - 'colours.', - multiple=True, - default=['tab10'], - show_default=True) -@line_options - -@xy_limit_options -@auto_legend_options -@plot_io_options -@click.option('-o', '--output', - help='Output filename, sans extension.', - default='tp-transport', - show_default=True) - -def transport(filenames, kfile, quantity, direction, tmin, tmax, dtype, doping, - colour, linestyle, marker, xmin, xmax, ymin, ymax, label, - legend_title, legend, location, style, large, extension, output): - """Plots line graphs of transport properties against temperature. - - Currently not all combinations of inputs work. The order of - precedence is lines represent doping > direction > files. - If using multiple sets of files (so only one doping and direction), - either there must be the same number of each, or only one file of - one type, in which case it is used for all instances of the other. - - Changing the y-axis limits is also not currently supported (we - recommend changing the temperatures plotted instead). - """ - - if len(quantity) < 1 or len(quantity) > 4: - raise Exception('--quantity must be between 1 and 4 items long.') - tnames = tp.settings.to_tp() - quantity = [tnames[q] if q in tnames else q for q in quantity] - - linestyle = list(linestyle) - marker = list(marker) - label = list(label) - colour = list(colour) - - tc = 'thermal_conductivity' - etc = 'electronic_thermal_conductivity' - ltc = 'lattice_thermal_conductivity' - - axes = tp.axes.large if large else tp.axes.small - axf = [axes.one, axes.two_h, axes.three_h, axes.four_square] - axlabels = tp.settings.large_labels() if large else tp.settings.labels() - fig, ax, add_legend = axf[len(quantity) - 1](style) - if len(quantity) == 4: - ax = [ax[0][0], ax[0][1], ax[1][0], ax[1][1]] - - edata = [] - for f in filenames: - try: - edata.append(tp.data.load.amset(f)) - except UnicodeDecodeError: - try: - edata.append(tp.data.load.boltztrap(f, doping=dtype)) - except Exception: - data = h5py.File(f, 'r') - edata.append(dict(data)) - for key in edata[-1].keys(): - if isinstance(edata[-1][key], dict) and \ - dtype in edata[-1][key]: - edata[-1][key] = edata[-1][key][dtype][()] - if ltc in quantity or tc in quantity: - if len(kfile) != 0: - kdata = [] - if len(filenames) != len(kfile) and len(filenames) != 1 and \ - len(kfile) != 1: - raise Exception('Could not match electronic and phononic data. ' - 'either only one file should be specified for ' - 'one, or both should be the same length.') - for f in kfile: - kdata.append(tp.data.load.phono3py(f)) - else: - raise Exception('--kfile must be specified for a ' - '--quantity of {} or {}.'.format(ltc, tc)) - - for e in edata: - e['doping'] = np.abs(e['doping']) - - data = [[], [], [], []] - defleg = {'labels': [], 'title': None} # default legend - # The data array could get quite large and memory inefficient, but - # looping through the plot function at the end is more maintainable - # compared to putting one in every if statement :shrug: - lendata = 1 - for i, q in enumerate(quantity): - if len(doping) > 1: # one line per doping - lendata = len(doping) - defleg['title'] = axlabels['doping'] - if q == tc: - kdata2 = deepcopy(kdata[0]) - kdata2 = tp.data.resolve.resolve(kdata2, ltc, - direction=direction[0]) - dopelist = [] - for d in doping: - edata2 = deepcopy(edata[0]) - edata2 = tp.data.resolve.resolve(edata2, etc, doping=d, - direction=direction[0]) - dopelist.append('{:.2e}'.format(edata2['meta']['doping'])) - kdata3, edata2 = tp.calculate.interpolate(kdata2, edata2, - 'temperature', - ltc, etc, - kind='cubic') - data[i].append({'temperature': kdata3['temperature'], - q: kdata3[ltc] + edata2[etc]}) - defleg['labels'] = dopelist - elif q in edata[0] and 'temperature' in edata[0]['meta']['dimensions'][q]: - dopelist = [] - for d in doping: - edata2 = deepcopy(edata[0]) - edata2 = tp.data.resolve.resolve(edata2, q, doping=d, - direction=direction[0]) - dopelist.append('{:.2e}'.format(edata2['meta']['doping'])) - data[i].append({'temperature': edata2['temperature'], - q: edata2[q]}) - defleg['labels'] = dopelist - elif q in kdata[0] and 'temperature' in kdata[0]['meta']['dimensions'][q]: - kdata2 = deepcopy(kdata[0]) - kdata2 = tp.data.resolve.resolve(kdata2, q, - direction=direction[0]) - data[i].append({'temperature': kdata2['temperature'], - q: kdata2[q]}) - elif len(direction) > 1: # one line per direction - lendata = len(direction) - defleg['title'] = 'Direction' - defleg['labels'] = direction - if q == tc: - for d in direction: - kdata2 = deepcopy(kdata[0]) - kdata2 = tp.data.resolve.resolve(kdata2, ltc, - direction=d) - edata2 = deepcopy(edata[0]) - edata2 = tp.data.resolve.resolve(edata2, etc, - doping=doping[0], - direction=d) - kdata2, edata2 = tp.calculate.interpolate(kdata2, edata2, - 'temperature', - ltc, etc, - kind='cubic') - data[i].append({'temperature': kdata2['temperature'], - q: kdata2[ltc] + edata2[etc]}) - elif q in edata[0] and 'temperature' in edata[0]['meta']['dimensions'][q]: - for d in direction: - edata2 = deepcopy(edata[0]) - edata2 = tp.data.resolve.resolve(edata2, q, - doping=doping[0], - direction=d) - data[i].append({'temperature': edata2['temperature'], - q: edata2[q]}) - elif q in kdata[0] and 'temperature' in kdata[0]['meta']['dimensions'][q]: - for d in direction: - kdata2 = deepcopy(kdata[0]) - kdata2 = tp.data.resolve.resolve(kdata2, q, - direction=d) - data[i].append({'temperature': kdata2['temperature'], - q: kdata2[q]}) - else: # one line per file/ one line - if q == tc: - lendata = len(kdata) - if len(kdata) == len(edata): - defleg['title'] = 'Electronic Data' - defleg['labels'] = filenames - for j in range(len(kdata)): - kdata2 = deepcopy(kdata[j]) - edata2 = deepcopy(edata[j]) - kdata2 = tp.data.resolve.resolve(kdata2, ltc, - direction=direction[0]) - edata2 = tp.data.resolve.resolve(edata2, etc, - doping=doping[0], - direction=direction[0]) - kdata2, edata2 = tp.calculate.interpolate(kdata2, edata2, - 'temperature', - ltc, etc, - kind='cubic') - data[i].append({'temperature': kdata2['temperature'], - q: kdata2[ltc] + edata2[etc]}) - elif len(kdata) == 1: - defleg['title'] = 'Electronic Data' - defleg['labels'] = filenames - lendata = len(edata) - kdata2 = deepcopy(kdata[0]) - kdata2 = tp.data.resolve.resolve(kdata, ltc, - direction=direction[0]) - for j in range(len(edata)): - edata2 = deepcopy(edata[j]) - edata2 = tp.data.resolve.resolve(edata2, etc, - doping=doping[0], - direction=direction[0]) - kdata2, edata2 = tp.calculate.interpolate(kdata2, edata2, - 'temperature', - ltc, etc, - kind='cubic') - data[i].append({'temperature': kdata2['temperature'], - q: kdata2[ltc] + edata2[etc]}) - elif len(edata) == 1: - defleg['title'] = 'Phononic Data' - defleg['labels'] = kfile - edata2 = deepcopy(edata[0]) - edata2 = tp.data.resolve.resolve(edata2, etc, - doping=doping[0], - direction=direction[0]) - for j in range(len(kdata)): - kdata2 = deepcopy(kdata[j]) - kdata2 = tp.data.resolve.resolve(kdata2, ltc, - direction=direction[0]) - kdata2, edata2 = tp.calculate.interpolate(kdata2, edata2, - 'temperature', - ltc, etc, - kind='cubic') - data[i].append({'temperature': kdata2['temperature'], - q: kdata2[ltc] + edata2[etc]}) - elif q in edata[0] and 'temperature' in edata[0]['meta']['dimensions'][q]: - if len(edata) > 1: - lendata = len(edata) - defleg['title'] = 'Electronic Data' - defleg['labels'] = filenames - elif defleg['title'] is None: - defleg['title'] = 'Electronic Data' - defleg['labels'] = filenames - for j in range(len(edata)): - edata2 = deepcopy(edata[j]) - edata2 = tp.data.resolve.resolve(edata2, q, - doping=doping[0], - direction=direction[0]) - data[i].append({'temperature': edata2['temperature'], - q: edata2[q]}) - elif q in kdata[0] and 'temperature' in kdata[0]['meta']['dimensions'][q]: - if len(kdata) > 1: - lendata = len(kdata) - defleg['title'] = 'Phononic Data' - defleg['labels'] = kfile - elif defleg['title'] is None: - defleg['title'] = 'Phononic Data' - defleg['labels'] = kfile - for j in range(len(kdata)): - kdata2 = deepcopy(kdata[j]) - kdata2 = tp.data.resolve.resolve(kdata2, q, - direction=direction[0]) - data[i].append({'temperature': kdata2['temperature'], - q: kdata2[q]}) - - try: - colours = mpl.cm.get_cmap(colour[0])(np.linspace(0, 1, lendata)) - colours = [c for c in colours] - except ValueError: - if isinstance(colour[0], str) and colour[0] == 'skelton': - colour = tp.plot.colour.skelton() - colours = [colour(i) for i in np.linspace(0, 1, lendata)] - elif len(colour) == 2 and len(data) != 2: - colour = tp.plot.colour.linear(*colour) - colours = [colour(i) for i in np.linspace(0, 1, lendata)] - else: - colours = colour - - if label == []: - label = defleg['labels'] - if legend_title is None: - legend_title = defleg['title'] - - while len(colours) < lendata: - colours.append(colours[-1]) - while len(linestyle) < lendata: - linestyle.append('solid') - while len(marker) < lendata: - marker.append(None) - while len(label) < lendata: - label.append(None) - - for i, d in enumerate(data): - for j, d2 in enumerate(d): - d2['temperature'] = np.array(d2['temperature']) - k = np.where((d2['temperature'] <= tmax) - & (d2['temperature'] >= tmin))[0] - - ax[i].plot(d2['temperature'][k], d2[quantity[i]][k], - linestyle=linestyle[j], marker=marker[j], c=colours[j], - label="${}$".format(label[j])) - - for i, q in enumerate(quantity): - ax[i].set_xlabel(axlabels['temperature']) - ax[i].set_ylabel(axlabels[q]) - if len(doping) > 1 and q in ['conductivity', etc]: - tp.plot.utilities.set_locators(ax[i], 'linear', 'log') - else: - tp.plot.utilities.set_locators(ax[i], 'linear', 'linear') - if legend: - if location is None: - add_legend(title=legend_title) - else: - add_legend(title=legend_title, location=location) - - for a in ax: - if xmin is not None: - if xmax is not None: - a.set_xlim(xmin, xmax) - else: - a.set_xlim(left=xmin) - elif xmax is not None: - a.set_xlim(right=xmax) - - #if ymin is not None: - # if ymax is not None: - # ax.set_ylim(ymin, ymax) - # else: - # ax.set_ylim(bottom=ymin) - #elif ymax is not None: - # ax.set_ylim(top=ymax) - - for ext in extension: - fig.savefig('{}.{}'.format(output, ext)) - - return - - -@plot.command() -@input_argument -@click.option('-y', - help='y-axis quantity. Options include frequency, kappa, ' - 'group_velocity, lifetime, mean_free_path, ' - 'occupation and ph_ph_strength.', - default='kappa', - show_default=True) -@click.option('-x', - help='x-axis quantity. Options include frequency, kappa, ' - 'group_velocity, lifetime, mean_free_path, ' - 'occupation and ph_ph_strength.', - default='frequency', - show_default=True) -@click.option('-p', '--projected', - help='Optional colour quantity. Options include density, ' - 'which colours by point density, or the usual ' - 'frequency, kappa, group_velocity, lifetime, ' - 'mean_free_path, occupation and ph_ph_strength.') - -@direction_option -@temperature_option - -@click.option('-c', '--colour', - help='Colourmap name or colour or list of colours (one ' - 'per band). If --projected, only colourmap name.', - multiple=True, - default=['viridis'], - show_default=True) -@click.option('-a', '--alpha', - help='Marker opacity.', - type=click.FloatRange(0., 1.), - default=0.3, - show_default=True) -@click.option('-l', '--linewidth', - help='Marker edge linewidth.', - type=click.FloatRange(0), - default=0., - show_default=True) -@click.option('--edgecolour', - help='Marker edge colour.', - default='black', - show_default=True) -@click.option('-m', '--marker', - help='Marker shape.', - default='.', - show_default=True) -@click.option('--markersize', - help='Marker size.', - type=click.FloatRange(0), - default=1., - show_default=True) - -@click.option('--xscale', - help='Override x-scale.', - type=click.Choice(['linear', 'log'], case_sensitive=False)) -@click.option('--yscale', - help='Override y-scale.', - type=click.Choice(['linear', 'log'], case_sensitive=False)) -@click.option('--cscale', - help='Override colour-scale if projected.', - type=click.Choice(['linear', 'log'], case_sensitive=False)) -@xy_limit_options -@c_limit_options - -@plot_io_options -@click.option('-o', '--output', - help='Output filename, sans extension.', - default='tp-waterfall', - show_default=True) -@verbose_option - -def waterfall(filename, y, x, projected, direction, temperature, colour, alpha, - linewidth, edgecolour, marker, markersize, xscale, yscale, - cscale, xmin, xmax, ymin, ymax, cmin, cmax, style, large, - extension, output, verbose): - """Plots 3rd-order phonon properties per band per q-point.""" - - axes = tp.axes.large if large else tp.axes.small - if len(colour) == 1: - colour = colour[0] - else: - colour = list(colour) - - if x == 'kappa': x = 'mode_kappa' - if y == 'kappa': y = 'mode_kappa' - quantities = [x, y] - if projected == 'density': - pass - elif projected is not None: - if projected == 'kappa': projected = 'mode_kappa' - quantities.append(projected) - data = tp.data.load.phono3py(filename, quantities) - - if projected is None or projected == 'density': - fig, ax, _ = axes.one(style) - else: - fig, ax, _ = axes.one_colourbar(style) - - if projected == 'density': - cbar = tp.plot.frequency.add_density(ax, data, y, xquantity=x, - temperature=temperature, - direction=direction, - colour=colour, alpha=alpha, - linewidth=linewidth, - edgecolors=edgecolour, - marker=marker, s=markersize, - verbose=verbose) - elif projected is not None: - cbar = tp.plot.frequency.add_projected_waterfall(ax, data, y, - projected, xquantity=x, temperature=temperature, - direction=direction, colour=colour, alpha=alpha, - linewidth=linewidth, edgecolors=edgecolour, marker=marker, - s=markersize, cmin=cmin, cmax=cmax, cscale=cscale, - verbose=verbose) - else: - tp.plot.frequency.add_waterfall(ax, data, y, xquantity=x, - temperature=temperature, - direction=direction, colour=colour, - alpha=alpha, linewidth=linewidth, - edgecolors=edgecolour, marker=marker, - s=markersize, verbose=verbose) - - tp.plot.utilities.set_locators(ax, xscale, yscale) - - if large: - ax.set_xlabel(tp.settings.large_labels()[x]) - ax.set_ylabel(tp.settings.large_labels()[y]) - if projected is not None: - cbar.set_label(tp.settings.large_labels()[projected]) - - if xmin is not None: - if xmax is not None: - ax.set_xlim(xmin, xmax) - else: - ax.set_xlim(left=xmin) - elif xmax is not None: - ax.set_xlim(right=xmax) - - if ymin is not None: - if ymax is not None: - ax.set_ylim(ymin, ymax) - else: - ax.set_ylim(bottom=ymin) - elif ymax is not None: - ax.set_ylim(top=ymax) - - for ext in extension: - fig.savefig('{}.{}'.format(output, ext)) - - return - - -@plot.command() -@click.argument('phonons', - type=click.Path(exists=True, file_okay=True, dir_okay=False)) -@click.argument('kappa', - type=click.Path(exists=True, file_okay=True, dir_okay=False)) - -@temperature_option -@click.option('-p', '--poscar', - help='POSCAR path.', - type=click.Path(exists=True, file_okay=True, dir_okay=False), - default='POSCAR', - show_default=True) - -@click.option('-c', '--colour', - help='Colourmap name or max colour (fades to white) or ' - 'min and max colours to generate a colourmap from.', - multiple=True, - default=['viridis'], - show_default=True) -@click.option('--smoothing', - help='Every n points to sample.', - default=5, - show_default=True) - -@plot_io_options -@click.option('-o', '--output', - help='Output filename, sans extension.', - default='tp-wideband', - show_default=True) -@verbose_option - -def wideband(phonons, kappa, temperature, poscar, colour, smoothing, style, - large, extension, output, verbose): - """Plots a broadened phonon dispersion.""" - - axes = tp.axes.large if large else tp.axes.small - if len(colour) == 1: - colour = colour[0] - else: - colour = list(colour) - - pdata = tp.data.load.phonopy_dispersion(phonons) - kdata = tp.data.load.phono3py(kappa, 'wideband') - - fig, ax, _ = axes.one(style) - - tp.plot.phonons.add_wideband(ax, kdata, pdata, temperature=temperature, - poscar=poscar, smoothing=smoothing, - colour=colour, verbose=verbose) - - for ext in extension: - fig.savefig('{}.{}'.format(output, ext)) - - return - - -@plot.command() -@input_argument -@click.option('-k', '--kappa', - help='Phono3py kappa hdf5. Ignored if ZT is in file. If ' - 'otherwise unspecified, set to 1 (W m-1 K-1).', - type=click.Path(file_okay=True, dir_okay=False)) - -@direction_option -@doping_type_option -@interpolate_options - -@click.option('-c', '--colour', - help='Colourmap name or #rrggbb highlight colour or min ' - 'and max and highlight #rrggbb colours to generate ' - 'a colourmap from.', - multiple=True, - default=['viridis'], - show_default=True) - -@xy_limit_options -@c_limit_options -@plot_io_options -@click.option('-o', '--output', - help='Output filename, sans extension.', - default='tp-ztmap', - show_default=True) - -def ztmap(filename, kappa, direction, dtype, interpolate, kind, colour, xmin, - xmax, ymin, ymax, cmin, cmax, style, large, extension, output): - """Plots ZT against temperature and carrier concentration.""" - - axes = tp.axes.large if large else tp.axes.small - if len(colour) == 1: - colour = colour[0] - - try: - edata = tp.data.load.amset(filename) - except UnicodeDecodeError: - try: - edata = tp.data.load.boltztrap(filename, doping=dtype) - except Exception: - data = h5py.File(filename, 'r') - edata = dict(data) - for key in edata.keys(): - if isinstance(edata[key], dict) and dtype in edata[key]: - edata[key] = edata[key][dtype][()] - - if kappa is not None: - kdata = tp.data.load.phono3py(kappa) - else: - kdata = None - - fig, ax, _ = axes.one_colourbar(style) - - tp.plot.heatmap.add_ztmap(ax, edata, kdata=kdata, direction=direction, - xinterp=interpolate, yinterp=interpolate, - kind=kind, colour=colour, xmin=xmin, xmax=xmax, - ymin=ymin, ymax=ymax, cmin=cmin, cmax=cmax) - - for ext in extension: - fig.savefig('{}.{}'.format(output, ext)) - - return - - - -# Welcome to the crystal ball :ghost: -#@plot.group(chain=True) -#def frequency(): -# """Chainable tools for plotting.""" -# return +"""Provides a command line interface. + +Functions +--------- + + tp + gen + kpar + kpoints + get + amset + boltztrap + phono3py + zt + run + boltztrap + save + cumkappa + kappa + zt + plot + avg_rates + cumkappa + dos + kappa + kappa_target + phonons + transport + waterfall + wideband + ztmap + ztdiff +""" + +import click +import matplotlib as mpl +import numpy as np +import tp +import warnings +from copy import deepcopy +from tp.cli.options import * + +@click.group() +def tp_cli(): + """Command line tools for transport properties.""" + return + + +@tp_cli.group() +def gen(): + """Tools for generating calculation inputs.""" + return + + +@gen.command() +@kpoints_options +def kpar(kpoints, mesh, poscar): + """Suggests KPAR values for VASP. + + Reads a KPOINTS file by default, but a different file or mesh can be + specified. + """ + + if kpoints is not None: + pass + elif mesh != (): + kpoints = mesh + else: + kpoints = 'KPOINTS' + + k = tp.setup.vasp.get_kpar(kpoints, poscar=poscar) + ks = [str(kp) for kp in k] + click.echo('KPAR = {} or {}'.format(','.join(ks[:-1]), ks[-1])) + + return + + +@gen.command() +@kpoints_options +@click.option('-z', '--zero-kpoints', '--zero-ibzkpt', + help='IBZKPT file path. Overrides --zero-mesh.', + type=click.Path(exists=True, file_okay=True, dir_okay=False)) +@click.option('--zero-mesh', + help='zero-weighted mesh. Overridden by --zero-kpoints.', + nargs=3, + type=int) +@click.option('-o', '--output', + help='Output path.', + type=click.Path(file_okay=True, dir_okay=False), + default='KPOINTS', + show_default=True) +def kpoints(kpoints, mesh, poscar, zero_kpoints, zero_mesh, output): + """Generates KPOINTS file for VASP with 0-weighted KPOINTS. + + Accepts either meshes, which are not preferred as they may not be + the same as VASP would choose, or IBZKPT files. + """ + + if kpoints is not None: + pass + elif mesh != (): + kpoints = mesh + else: + kpoints = 'KPOINTS' + + if zero_kpoints is None and zero_mesh != (): + zero_kpoints = zero_mesh + + tp.setup.vasp.get_kpoints(kpoints, zero_kpoints, poscar=poscar, + output=output) + + return + + + +@tp_cli.group() +def get(): + """Tools for accessing data.""" + return + + +@get.command('amset') +@inputs_function('amset_file', nargs=1) +@click.option('-q', '--quantity', + help='Quantity to read.', + default='conductivity', + show_default=True) +@doping_type_option +@doping_option +@direction_option +@temperature_option +@click.option('--spin', + help='Spin direction.', + type=click.Choice(['up', 'down', 'avg'], case_sensitive=False), + default='avg', + show_default=True) +@click.option('-s', '--scattering', + help='Scattering mechanism.', + type=click.Choice(['ADP', 'IMP', 'PIE', 'POP', 'total'], + case_sensitive=False), + default='total', + show_default=True) +@click.option('-b', '--band', + help='AMSET band index (1-indexed). Only for bands used in ' + 'AMSET postprocessing, not for the original calculation.', + type=int, + default=1, + show_default=True) +@click.option('--kpoint', + help='k-point coordinates.', + type=click.FloatRange(0, 1), + nargs=3, + default=[0., 0., 0.], + show_default=True) +@click.option('-p', '--poscar', + help='POSCAR path. Required for --qpoint.', + type=click.Path(file_okay=True, dir_okay=False), + default='POSCAR', + show_default=True) + +def get_amset(amset_file, quantity, dtype, doping, direction, temperature, spin, + scattering, band, kpoint, poscar): + """Prints AMSET values at given conditions. + + Requires an AMSET transport or mesh file. + """ + # I'm making a few of these for different inputs so it doesn't get + # too unwieldly checking which source they're from, but they could + # also be combined. + + if quantity == 'scattering_rates': + quantity = 'weighted_rates' + + try: + data = tp.data.load.amset(amset_file, quantity, doping=dtype) + except UnicodeDecodeError: + data = tp.data.load.amset_mesh(amset_file, quantity, spin=spin, + doping=dtype) + + dims = data['meta']['dimensions'][quantity] + if 'kpoint' in dims: + from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer + from pymatgen.io.vasp.inputs import Poscar + + struct = Poscar.from_file(poscar).structure + sg = SpacegroupAnalyzer(struct) + symops = sg.get_point_group_operations(cartesian=False) + ki = tp.plot.phonons.get_equivalent_qpoint(data['kpoint'], symops, + kpoint) + kpt = data['kpoint'][ki] + else: + kpt = None + if 'temperature' not in dims: + temperature = None + if 'doping' not in dims: + doping = None + + data = tp.data.utilities.resolve(data, quantity, direction=direction, + temperature=temperature, stype=scattering, + dtype=dtype, doping=doping, kpoint=kpt) + if 'band' in dims: + data[quantity] = data[quantity][band-1] + if len(str(band)) > 1 and str(band)[-2:] in ['11', '12', '13']: + suffix = 'th' + elif str(band)[-1] == '1': + suffix = 'st' + elif str(band)[-1] == '2': + suffix = 'nd' + elif str(band)[-1] == '3': + suffix = 'rd' + else: + suffix = 'th' + + printq = '' + for l in quantity: + if l == '_': + printq += ' ' + else: + printq += l + if printq[-1] == 's': + printq = printq[:-1] + + print('The {}'.format(printq), end=' ') + end = ' ' + if 'band' in dims: + print('of the {}{} band in AMSET'.format(band, suffix), end=end) + if 'kpoint' in dims: + k = data['kpoint'][ki] + print('at ({:.3f}, {:.3f}, {:.3f})'.format(k[0], k[1], k[2]), end=end) + if 3 in dims: + print('in the {} direction'.format(direction), end=end) + dims.remove(3) + if 3 in dims: + dims.remove(3) + if 'stype' in dims: + print('due to {} scattering'.format(scattering), end=end) + dims.remove('stype') + if 'temperature' in dims: + if len(dims) == 2: + end = ' and ' + print('at {:d} K'.format(int(data['meta']['temperature'])), end=end) + dims.remove('temperature') + if 'doping' in dims: + print('{:.3e} carriers cm^-3'.format(data['meta']['doping']), end=' ') + print('is {:.3} {}.'.format(data[quantity], tp.settings.units()[quantity])) + + return + +@get.command('boltztrap') +@inputs_function('boltztrap_hdf5', nargs=1) +@click.option('-q', '--quantity', + help='Quantity to read.', + default='conductivity', + show_default=True) +@doping_type_option +@doping_option +@direction_option +@temperature_option + +def get_boltztrap(boltztrap_hdf5, quantity, dtype, doping, direction, temperature): + """Prints BoltzTraP values at given conditions. + + Requires a tp boltztrap.hdf5 file. + """ + # I'm making a few of these for different inputs so it doesn't get + # too unwieldly checking which source they're from, but they could + # also be combined. + + data = tp.data.load.boltztrap(boltztrap_hdf5, quantity, doping=dtype) + + dims = data['meta']['dimensions'][quantity] + if 'temperature' not in dims: + temperature = None + if 'doping' not in dims: + doping = None + + data = tp.data.utilities.resolve(data, quantity, direction=direction, + temperature=temperature, dtype=dtype, + doping=doping) + printq = '' + for l in quantity: + if l == '_': + printq += ' ' + else: + printq += l + if printq[-1] == 's': + printq = printq[:-1] + + end = ' ' + print('The {}-type {}'.format(data['meta']['doping_type'], printq), end=' ') + if 3 in dims: + print('in the {} direction'.format(direction), end=end) + dims.remove(3) + if 3 in dims: + dims.remove(3) + if 'temperature' in dims: + if len(dims) == 2: + end = ' and ' + print('at {:d} K'.format(int(data['meta']['temperature'])), end=end) + dims.remove('temperature') + if 'doping' in dims: + print('{:.3e} carriers cm^-3'.format(data['meta']['doping']), end=' ') + print('is {:.3} {}.'.format(data[quantity], tp.settings.units()[quantity])) + + return + + +@get.command('phono3py') +@inputs_function('kappa_hdf5', nargs=1) +@click.option('-q', '--quantity', + help='Quantity to read.', + default='lattice_thermal_conductivity', + show_default=True) +@direction_option +@temperature_option +@click.option('-b', '--band', + help='Phonon band index (1-indexed).', + type=int, + default=1, + show_default=True) +@click.option('--qpoint', + help='q-point coordinates.', + type=click.FloatRange(0, 1), + nargs=3, + default=[0., 0., 0.], + show_default=True) +@click.option('-p', '--poscar', + help='POSCAR path. Required for --qpoint.', + type=click.Path(file_okay=True, dir_okay=False), + default='POSCAR', + show_default=True) + +def get_phono3py(kappa_hdf5, quantity, direction, temperature, band, qpoint, + poscar): + """Prints Phono3py values at given conditions. + + Requires a Phono3py kappa file. + """ + # I'm making a few of these for different inputs so it doesn't get + # too unwieldly checking which source they're from, but they could + # also be combined. + + data = tp.data.load.phono3py(kappa_hdf5, quantity) + + dims = data['meta']['dimensions'][quantity] + if 'qpoint' in dims: + from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer + from pymatgen.io.vasp.inputs import Poscar + + struct = Poscar.from_file(poscar).structure + sg = SpacegroupAnalyzer(struct) + symops = sg.get_point_group_operations(cartesian=False) + qi = tp.plot.phonons.get_equivalent_qpoint(data['qpoint'], symops, + qpoint) + qpt = data['qpoint'][qi] + else: + qpt = None + if 'temperature' not in dims: + temperature = None + + data = tp.data.utilities.resolve(data, quantity, direction=direction, + temperature=temperature, qpoint=qpt) + if 'band' in dims: + data[quantity] = data[quantity][band-1] + if len(str(band)) > 1 and str(band)[-2:] in ['11', '12', '13']: + suffix = 'th' + elif str(band)[-1] == '1': + suffix = 'st' + elif str(band)[-1] == '2': + suffix = 'nd' + elif str(band)[-1] == '3': + suffix = 'rd' + else: + suffix = 'th' + + printq = '' + for l in quantity: + if l == '_': + printq += ' ' + else: + printq += l + if printq[-1] == 's': + printq = printq[:-1] + + end = ' ' + print('The {}'.format(printq), end=end) + if 'band' in dims: + print('of the {}{} band'.format(band, suffix), end=end) + if 'qpoint' in dims: + q = data['qpoint'][qi] + print('at ({:.3f}, {:.3f}, {:.3f})'.format(q[0], q[1], q[2]), end=end) + if 3 in dims: + print('in the {} direction'.format(direction), end=end) + if 'temperature' in dims: + print('at {:d} K'.format(int(data['meta']['temperature'])), end=end) + print('is {:.3} {}.'.format(data[quantity], tp.settings.units()[quantity])) + + return + + +@get.command('zt') +@inputs_function('transport_file', nargs=1) +@click.option('-k', '--kappa', + help='Phono3py kappa-mxxx.hdf5.', + type=click.Path(exists=True, file_okay=True, dir_okay=False)) +@doping_type_option +@doping_option +@direction_option +@temperature_option +@click.option('--max', + is_flag=True, + help='Print max ZT. Overrides temperature and concentration.') +def get_zt(transport_file, kappa, dtype, doping, direction, temperature, max): + """Calculates and prints the ZT at given conditions. + + Requires electronic input file, and preferably phononic input, else + lattice thermal conductivity defaults to 1. + """ + + equants = ['conductivity', 'seebeck', 'electronic_thermal_conductivity'] + ltc = 'lattice_thermal_conductivity' + + try: + edata = tp.data.load.amset(transport_file, equants) + except UnicodeDecodeError: + edata = tp.data.load.boltztrap(transport_file, equants, doping=dtype) + + if 'zt' in edata: + pass + elif kappa is not None: + kdata = tp.data.load.phono3py(kappa, 'ltc') + edata, kdata = tp.calculate.interpolate(edata, kdata, 'temperature', + equants, ltc, kind='cubic') + edata[ltc] = kdata[ltc] + edata['meta']['dimensions'][ltc] = kdata['meta']['dimensions'][ltc] + edata = tp.calculate.zt_fromdict(edata) + else: + warnings.warn('Lattice thermal conductivity set to 1. For a more ' + 'accurate calculation, pass a phono3py kappa file to -k.') + edata[ltc] = np.ones((len(edata['temperature']), 3, 3)) + + edata['meta']['dimensions'][ltc] = ['temperature'] + edata = tp.calculate.zt_fromdict(edata) + + if max: + mlabel = 'max ' + edata = tp.data.utilities.resolve(edata, 'zt', direction=direction) + maxindex = np.where(np.round(edata['zt'], 10) \ + == np.round(np.amax(edata['zt']), 10)) + edata['zt'] = edata['zt'][maxindex[0][0]][maxindex[1][0]] + edata['meta']['temperature'] = edata['temperature'][maxindex[0][0]] + edata['meta']['doping'] = edata['doping'][maxindex[1][0]] + else: + mlabel = '' + edata = tp.data.utilities.resolve(edata, 'zt', direction=direction, + doping=doping, temperature=temperature) + + zt = edata['zt'] + n = edata['meta']['doping'] + t = int(edata['meta']['temperature']) + + print('The {}ZT in the {} direction at {:d} K and {:.3e} carriers cm^-3 ' + 'is {:.3f}'.format(mlabel, direction, t, n, zt)) + + return + + +@tp_cli.group() +def run(): + """Tools for transport properties postprocessing.""" + return + + +@run.command() + +@click.option('--tmin', + help='Set minimum temperature in K. Does not speed up ' + 'calculation, just discards data.', + type=float) +@click.option('--tmax', + help='Maximum temperature in K.', + default=1000., + show_default=True) +@click.option('--tstep', + help='Temperature step size in K.', + default=50., + show_default=True) + +@click.option('--dmin', + help='Minimum doping in cm^-3.', + default=1e18, + show_default=True) +@click.option('--dmax', + help='Maximum doping in cm^-3.', + default=1e21, + show_default=True) +@click.option('--ndope', + help='number of doping concetrations to calculate.', + default=16, + show_default=True) + +@click.option('-r', '--relaxation_time', + help='Charge carrier relaxation time in s.', + default=1e-14, + show_default=True) +@click.option('-l', '--lpfac', + help='Factor to interpolate the DoS density by.', + default=10, + show_default=True) + +@click.option('-k', '--kmode', + help='Kappa calculation method. Options:' + 'boltzmann: boltztrap method (default); ' + 'wiedemann: Wiedemann-Franz law with constant L; ' + 'snyder: Wiedemann-Franz law with L dependent on ' + 'Seebeck coefficient.', + default='boltzmann', + type=click.Choice(['boltzmann', 'wiedemann', 'snyder'], + case_sensitive=False), + show_default=False) +@click.option('--run/--norun', + help='Run BoltzTraP. [default: run]', + default=True, + show_default=False) +@click.option('--analyse/--noanalyse', + help='Analyse BoltzTraP. [default: analyse]', + default=True, + show_default=False) + +@click.option('--kpoints', + help='Path to KPOINTS if there are zero-weighted kpoints.', + default='KPOINTS', + type=click.Path(exists=True, file_okay=True, dir_okay=False), + show_default=True) +@click.option('-v', '--vasprun', + help='Path to vasprun.xml.', + default='vasprun.xml', + type=click.Path(exists=True, file_okay=True, dir_okay=False), + show_default=True) +@click.option('-o', '--output', + help='Output filename.', + default='boltztrap.hdf5', + show_default=True) + +def boltztrap(tmin, tmax, tstep, dmin, dmax, ndope, relaxation_time, lpfac, + kmode, run, analyse, kpoints, vasprun, output): + """Runs BoltzTraP and sends data to hdf5.""" + + doping = np.geomspace(dmin, dmax, ndope) + + tp.data.run.boltztrap(tmax=tmax, tstep=tstep, tmin=tmin, doping=doping, + ke_mode=kmode, vasprun=vasprun, kpoints=kpoints, + relaxation_time=relaxation_time, lpfac=lpfac, + run=run, analyse=analyse, output=output) + + return + + + +@tp_cli.group() +def save(): + """Tools for saving data.""" + return + + +@save.command('cumkappa') +@inputs_function('kappa_hdf5', nargs=1) +@click.option('--mfp/--frequency', + help='x-axis quantity. [default: frequency]', + default=False, + show_default=False) +@direction_option +@temperature_option +@click.option('-o', '--output', + help='Output filename, sans extension.', + default='tp-cumkappa', + show_default=True) +@click.option('-e', '--extension', + help='File type.', + type=click.Choice(['dat', 'csv'], case_sensitive=False), + multiple=True, + default=['dat'], + show_default=True) +def save_cumkappa(kappa_hdf5, mfp, direction, temperature, output, extension): + """Extracts cumulative kappa from Phono3py hdf5. + + Saves to dat and/ or csv. + """ + + tp.data.save.cumkappa(kappa_hdf5, mfp=mfp, direction=direction, + temperature=temperature, output=output, + extension=extension) + for e in extension: + click.echo('{}.{} written'.format(output, e)) + + return + + +@save.command('kappa') +@inputs_function('kappa_hdf5', nargs=1) +@directions_option +@click.option('-o', '--output', + help='Output filenames, sans extension.', + default='tp-kappa', + show_default=True) +def save_kappa(kappa_hdf5, direction, output): + """Extracts kappa from Phono3py hdf5. + + Saves to text file. + """ + + f = tp.data.load.phono3py(kappa_hdf5, 'ltc') + + units = tp.settings.units() + header = 'T({})'.format(units['temperature']) + data = [f['temperature']] + for d in direction: + aniso = tp.data.utilities.resolve(f, 'lattice_thermal_conductivity', + direction=d) + header += ' kappa_{}({})'.format(d, units['lattice_thermal_conductivity']) + data.append(aniso['lattice_thermal_conductivity']) + + np.savetxt('{}.dat'.format(output), np.transpose(data), header=header) + click.echo('{}.dat written'.format(output)) + + return + + +@save.command('zt') +@inputs_function('transport_file', nargs=1) +@click.option('-k', '--kappa', + help='Phono3py kappa-mxxx.hdf5.', + type=click.Path(exists=True, file_okay=True, dir_okay=False)) +@doping_type_option +@direction_option +@interpolate_options +@click.option('-o', '--output', + help='Output filename, sans extension.', + default='tp-zt', + show_default=True) +def save_zt(transport_file, kappa, dtype, direction, interpolate, kind, output): + """Extracts ZT from electronic transport data file. + + Saves ZT to hdf5 and highlights to yaml, and prints max to stdout. + Currently accepts AMSET transport json or BoltzTraP hdf5, along with + Phono3py hdf5 for lattice thermal conductivity. + """ + + tp.data.save.zt(transport_file, kappa, direction=direction, doping=dtype, + tinterp=interpolate, dinterp=interpolate, kind=kind, + output=output) + click.echo('{0}.yaml and {0}.hdf5 written'.format(output)) + + return + + + +@tp_cli.group() +def plot(): + """Tools for plotting.""" + return + + +@plot.command() +@inputs_function('mesh_h5') +@click.option('--total/--nototal', + help='Plot total scattering rate [default: total]', + default=True, + show_default=False) +@click.option('-x', '--x', + help='x-axis variable.', + type=click.Choice(['temperature', 'doping', 'both'], + case_sensitive=False), + default='both', + show_default=True) +@click.option('--crt', + help='Constant relaxation time rate. [default: off]', + type=float) +@doping_option +@temperature_option + +@click.option('-c', '--colour', + help='Colourmap name or list of colours in the order ' + 'plotted. Total and CRT are plotted last.', + multiple=True, + default=['tab10'], + show_default=True) +@line_options + +@xy_limit_options +@plot_io_function('tp-avg-rates') +@verbose_option + +def avg_rates(mesh_h5, total, x, crt, doping, temperature, colour, linestyle, + marker, xmin, xmax, ymin, ymax, style, large, save, show, + extension, output, verbose): + """Plots averaged scattering rates. + + Requires AMSET mesh files. Plots scattering rates averaged over + kpoints and weighted by the derivative of the Fermi-Dirac + distribution against tempearture or carrier concentration or both. + If one file is given, it will be used for both plots, or if two are + specified the one with the most temperatures will be used for the + temperature plot and the one with the most carrier concentrations + will be used for the doping plot. x-limits only work for individual + plots. + """ + + if x == 'both': + axes = tp.axes.large if large else tp.axes.small + fig, ax, add_legend = axes.two_h(style) + else: + axes = tp.axes.large if large else tp.axes.small + fig, ax, add_legend = axes.one(style) + tax = ax[0] if x == 'both' else ax + dax = ax[1] if x == 'both' else ax + + if len(mesh_h5) == 1: + data = [tp.data.load.amset_mesh(mesh_h5[0], 'weighted_rates')] + tindex = 0 + dindex = 0 + elif len(mesh_h5) == 2: + data = [tp.data.load.amset_mesh(f, 'weighted_rates') for f in mesh_h5] + tindex = 0 if len(data[0]['temperature']) > len(data[1]['temperature']) else 1 + dindex = 0 if len(data[0]['doping']) > len(data[1]['doping']) else 1 + if verbose: + print('Using {} for the temperature data.'.format(mesh_h5[tindex])) + print('Using {} for the doping data.'.format(mesh_h5[dindex])) + else: + raise Exception('Please specify at most two filenames') + + nlines = np.amax([len(d['stype']) for d in data]) + + linestyle = list(linestyle) + colour = list(colour) + marker = list(marker) + if len(colour) == 1: + colour = colour[0] + + try: + colours = mpl.cm.get_cmap(colour)(np.linspace(0, 1, nlines)) + colours = [c for c in colours] + except ValueError: + if isinstance(colour, str) and colour == 'skelton': + colour = tp.plot.colour.skelton() + colours = [colour(i) for i in np.linspace(0, 1, nlines)] + else: + colours = colour + + while len(colours) < nlines: + colours.append(colours[-1]) + while len(linestyle) < nlines: + linestyle.append('solid') + while len(marker) < nlines: + marker.append(None) + + labels = tp.settings.large_labels() if large else tp.settings.labels() + if x == 'temperature' or x == 'both': + tdata = tp.data.utilities.resolve(data[tindex], 'weighted_rates', + doping=doping) + if verbose: + print('Using {} {}.'.format(tdata['meta']['doping'], + tdata['meta']['units']['doping'])) + for i, rate in enumerate(data[tindex]['stype']): + if total or rate != 'Total': + tax.plot(tdata['temperature'], tdata['weighted_rates'][i], + color=colours[i], linestyle=linestyle[i], + marker=marker[i], label=rate) + if crt is not None: + i += 1 + crtrate = np.full(len(tdata['temperature']), crt) + tax.plot(tdata['temperature'], crtrate, color=colours[i], + linestyle=linestyle[i], marker=marker[i], label='CRT') + tax.set_xlabel(labels['temperature']) + tax.set_ylabel(labels['scattering_rates']) + tp.plot.utilities.set_locators(tax, x='linear', y='log') + + if x == 'doping' or x == 'both': + ddata = tp.data.utilities.resolve(data[dindex], 'weighted_rates', + temperature=temperature) + if verbose: + print('Using {} {}.'.format(ddata['meta']['temperature'], + ddata['meta']['units']['temperature'])) + for i, rate in enumerate(data[dindex]['stype']): + if total or rate != 'Total': + dax.plot(np.abs(ddata['doping']), ddata['weighted_rates'][i], + color=colours[i], linestyle=linestyle[i], + marker=marker[i], label=rate) + if crt is not None: + i += 1 + crtrate = np.full(len(ddata['doping']), crt) + dax.plot(np.abs(ddata['doping']), crtrate, color=colours[i], + linestyle=linestyle[i], marker=marker[i], label='CRT') + dax.set_xlabel(labels['doping']) + dax.set_ylabel(labels['scattering_rates']) + tp.plot.utilities.set_locators(dax, x='log', y='log') + + add_legend(title='Rate') + + if x != 'both': + if xmin is not None: + if xmax is not None: + ax.set_xlim(xmin, xmax) + else: + ax.set_xlim(left=xmin) + elif xmax is not None: + ax.set_xlim(right=xmax) + + if ymin is not None: + if ymax is not None: + ax.set_ylim(ymin, ymax) + else: + ax.set_ylim(bottom=ymin) + elif ymax is not None: + ax.set_ylim(top=ymax) + + if ymin is not None: + if ymax is not None: + for a in ax: + a.set_ylim(ymin, ymax) + else: + for a in ax: + a.set_ylim(bottom=ymin) + elif ymax is not None: + for a in ax: + a.set_ylim(top=ymax) + + if save: + for ext in extension: + fig.savefig('{}.{}'.format(output, ext)) + if show: + fig.show() + + return + + +@plot.command() +@inputs_function('kappa_hdf5') +@click.option('--mfp/--frequency', + help='x-axis quantity. [default: frequency]', + default=False, + show_default=False) +@click.option('-p', '--percent/--raw', + help='Plot kappa in percent of total. [default: raw]', + default=False, + show_default=False) +@click.option('--xmarkers', + help='Markers on the mean-free-path-axis.', + multiple=True, + type=float) +@click.option('--ymarkers', + help='Markers on the kappa-axis. --mfp only.', + multiple=True, + type=float) + +@directions_option +@temperature_option +@click.option('--xmin', + help='Override minimum x.', + type=float) +@click.option('--minkappa', + help='Minimum kappa to plot for --mfp in percent.', + type=click.FloatRange(0, 100), + default=1., + show_default=True) + +@click.option('-c', '--colour', + help='Colour(s).', + multiple=True, + default=None) +@fill_options +@line_options + +@xy_limit_options +@legend_function(toggle=False) +@plot_io_function('tp-cumkappa') +@verbose_option + +def cumkappa(kappa_hdf5, mfp, percent, xmarkers, ymarkers, direction, + temperature, minkappa, colour, fill, fillalpha, line, linestyle, + marker, xmin, xmax, ymin, ymax, label, legend_title, location, + style, large, save, show, extension, output, verbose): + """Plots cumulative kappa against frequency or mean free path. + + Reads Phono3py hdf5. Properties such as colour and linestyle loop, + so if you have two data files and two directions, only two colours + need to be specified, one for each direction; however if you want + one for each datafile, each will need to be repeated twice + consecutively. + """ + + linestyle = list(linestyle) + colour = list(colour) if len(colour) > 0 else None + label = list(label) if len(label) > 0 else None + marker = list(marker) if len(marker) > 0 else None + + axes = tp.axes.large if large else tp.axes.small + fig, ax, add_legend = axes.one(style) + + if mfp: + data = [tp.data.load.phono3py(f, ['mode_kappa', 'mean_free_path']) for f in kappa_hdf5] + tp.plot.mfp.add_cum_kappa(ax, data, temperature=temperature, + direction=direction, colour=colour, + fill=fill, fillcolour=fillalpha, line=line, + kmin=minkappa, scale=percent, label=label, + linestyle=linestyle, marker=marker, + verbose=verbose, xmarkers=xmarkers, + ymarkers=ymarkers) + else: + data = [tp.data.load.phono3py(f, ['mode_kappa', 'frequency']) for f in kappa_hdf5] + tp.plot.frequency.add_cum_kappa(ax, data, temperature=temperature, + direction=direction, colour=colour, + fill=fill, fillcolour=fillalpha, + line=line, scale=percent, label=label, + marker=marker, linestyle=linestyle, + verbose=verbose) + + if large: + if mfp: + ax.set_xlabel(tp.settings.large_labels()['mean_free_path']) + if percent: + ax.set_ylabel(tp.settings.large_labels()['cumulative_percent']) + else: + ax.set_ylabel(tp.settings.large_labels()['cumulative_kappa']) + + if label is not None: + if location is None: + add_legend(title=legend_title) + else: + add_legend(title=legend_title, location=location) + + if xmin is not None: + if xmax is not None: + ax.set_xlim(xmin, xmax) + else: + ax.set_xlim(left=xmin) + elif xmax is not None: + ax.set_xlim(right=xmax) + + if ymin is not None: + if ymax is not None: + ax.set_ylim(ymin, ymax) + else: + ax.set_ylim(bottom=ymin) + elif ymax is not None: + ax.set_ylim(top=ymax) + + if save: + for ext in extension: + fig.savefig('{}.{}'.format(output, ext)) + if show: + fig.show() + + return + + +@plot.command() +@inputs_function('dos_dat', nargs=1) +@dos_function() +@fill_options +@line_options + +@xy_limit_options +@legend_function(label=False) +@plot_io_function('tp-dos') + +def dos(dos_dat, poscar, atoms, sigma, projected, total, total_label, + total_colour, colour, fill, fillalpha, line, linestyle, marker, + xmin, xmax, ymin, ymax, legend, legend_title, location, style, + large, save, show, extension, output): + """Plots a phonon density of states.""" + + axes = tp.axes.large if large else tp.axes.small + fig, ax, add_legend = axes.one(style) + + linestyle = list(linestyle) + colour = list(colour) + marker = list(marker) + if len(colour) == 1: + colour = colour[0] + + data = tp.data.load.phonopy_dos(dos_dat, poscar, atoms) + tp.plot.frequency.add_dos(ax, data, projected=projected, sigma=sigma, + total=total, totallabel=total_label, + colour=colour, totalcolour=total_colour, + fill=fill, fillalpha=fillalpha, line=line, + linestyle=linestyle, marker=marker) + if legend: + if location is None: + add_legend(title=legend_title) + else: + add_legend(title=legend_title, location=location) + + if xmin is not None: + if xmax is not None: + ax.set_xlim(xmin, xmax) + else: + ax.set_xlim(left=xmin) + elif xmax is not None: + ax.set_xlim(right=xmax) + + if ymin is not None: + if ymax is not None: + ax.set_ylim(ymin, ymax) + else: + ax.set_ylim(bottom=ymin) + elif ymax is not None: + ax.set_ylim(top=ymax) + + if save: + for ext in extension: + fig.savefig('{}.{}'.format(output, ext)) + if show: + fig.show() + + return + + +@plot.command() +@click.option('-k', '--kfile', + help='Thermal data filename(s). Required for a ' + '--component of lattice or total.', + multiple=True) +@click.option('-e', '--efile', + help='Electronic data filename(s). Required for a ' + '--component of electronic or total.', + multiple=True) +@click.option('--component', + help='Thermal conductivity component.', + default='lattice', + type=click.Choice(['lattice', 'electronic', 'total'], + case_sensitive=False), + show_default=True) +@directions_option +@click.option('--tmin', + help='Minimum temperature to plot, by default in K.', + default=300., + show_default=True) +@click.option('--tmax', + help='Maximum temperature to plot, by default in K.', + default=np.inf, + show_default=False) +@doping_type_option +@doping_option + +@click.option('-c', '--colour', + help='Colourmap name or min and max colours or list of ' + 'colours.', + multiple=True, + default=['tab10'], + show_default=True) +@line_options + +@xy_limit_options +@legend_function() +@plot_io_function('tp-kappa') + +def kappa(kfile, efile, component, direction, tmin, tmax, dtype, doping, + colour, linestyle, marker, xmin, xmax, ymin, ymax, label, + legend_title, legend, location, style, large, save, show, extension, + output): + """Plots line graphs of thermal conductivity against temperature. + + Currently not all combinations of inputs work. If multiple --direction + are specified, only the first file will be read. If --component is + total and one --direction but multiple sets of files are specified, + either there must be the same number of each, or only one file of + one type (electronic or phononic), in which case it is used for all + instances of the other. + """ + # Future: If multiple components are specified, only one set of + # input files are accepted.? + + linestyle = list(linestyle) + marker = list(marker) + label = list(label) + colour = list(colour) + + tc = 'thermal_conductivity' + etc = 'electronic_thermal_conductivity' + ltc = 'lattice_thermal_conductivity' + + axes = tp.axes.large if large else tp.axes.small + fig, ax, add_legend = axes.one(style) + + if component in ['electronic', 'total']: + if len(efile) != 0: + edata = [] + for f in efile: + try: + edata.append(tp.data.load.amset(f, 'etc')) + except UnicodeDecodeError: + edata.append(tp.data.load.boltztrap(f, 'etc', doping=dtype)) + else: + raise Exception('--efile must be specified for a ' + '--component of electronic or total.') + if component in ['lattice', 'total']: + if len(kfile) != 0: + kdata = [] + for f in kfile: + kdata.append(tp.data.load.phono3py(f, 'ltc')) + else: + raise Exception('--kfile must be specified for a ' + '--component of lattice or total.') + + data = [] + defleg = {'labels': [], 'title': None} # default legend + if component == 'total': + q = tc + if len(direction) > 1: + defleg['title'] = 'Direction' + defleg['labels'] = direction + for d in direction: + kdata2 = tp.data.utilities.resolve(kdata[0], ltc, direction=d) + edata2 = tp.data.utilities.resolve(edata[0], etc, doping=doping, + direction=d) + kdata2, edata2 = tp.calculate.interpolate(kdata2, edata2, + 'temperature', ltc, + etc, kind='cubic') + data.append({'temperature': kdata2['temperature'], + tc: kdata2[ltc] + edata2[etc]}) + elif len(kdata) == len(edata): + defleg['title'] = 'Phononic Data' + defleg['labels'] = kfile + for i in range(len(kdata)): + kdata[i] = tp.data.utilities.resolve(kdata[i], ltc, + direction=direction[0]) + edata[i] = tp.data.utilities.resolve(edata[i], etc, doping=doping, + direction=direction[0]) + kdata[i], edata[i] = tp.calculate.interpolate(kdata[i], + edata[i], + 'temperature', + ltc, etc, + kind='cubic') + data.append({'temperature': kdata[i]['temperature'], + tc: kdata[i][ltc] + edata[i][etc]}) + elif len(kdata) == 1: + defleg['title'] = 'Electronic Data' + defleg['labels'] = efile + kdata[0] = tp.data.utilities.resolve(kdata[0], ltc, + direction=direction[0]) + for i in range(len(edata)): + edata[i] = tp.data.utilities.resolve(edata[i], etc, doping=doping, + direction=direction[0]) + kdata2 = kdata[0] # in case of different-sized arrays + kdata2, edata[i] = tp.calculate.interpolate(kdata2, edata[i], + 'temperature', + ltc, etc, + kind='cubic') + data.append({'temperature': kdata[i]['temperature'], + tc: kdata2[ltc] + edata[i][etc]}) + elif len(edata) == 1: + defleg['title'] = 'Phononic Data' + defleg['labels'] = kfile + edata[0] = tp.data.utilities.resolve(edata[0], etc, doping=doping, + direction=direction[0]) + for i in range(len(kdata)): + kdata[i] = tp.data.utilities.resolve(kdata[i], ltc, + direction=direction[0]) + edata2 = edata[0] + kdata[i], edata2 = tp.calculate.interpolate(kdata[i], edata2, + 'temperature', + ltc, etc, + kind='cubic') + data.append({'temperature': kdata[i]['temperature'], + tc: kdata[i][ltc] + edata2[etc]}) + elif component == 'lattice': + q = ltc + if len(direction) > 1: + defleg['title'] = 'Direction' + defleg['labels'] = direction + for d in direction: + kdata2 = tp.data.utilities.resolve(kdata[0], ltc, direction=d) + data.append({'temperature': kdata2['temperature'], + tc: kdata2[ltc]}) + else: + defleg['title'] = 'Phononic Data' + defleg['labels'] = kfile + for i in range(len(kdata)): + kdata[i] = tp.data.utilities.resolve(kdata[i], ltc, + direction=direction[0]) + data.append({'temperature': kdata[i]['temperature'], + tc: kdata[i][ltc]}) + elif component == 'electronic': + q = etc + if len(direction) > 1: + defleg['title'] = 'Direction' + defleg['labels'] = direction + for d in direction: + edata2 = tp.data.utilities.resolve(edata[0], etc, direction=d) + data.append({'temperature': edata2['temperature'], + tc: edata2[etc]}) + else: + defleg['title'] = 'Electronic Data' + defleg['labels'] = efile + for i in range(len(edata)): + edata[i] = tp.data.utilities.resolve(edata[i], etc, doping=doping, + direction=direction[0]) + data.append({'temperature': edata[i]['temperature'], + tc: edata[i][etc]}) + + if label == []: + label = defleg['labels'] + if legend_title is None: + legend_title = defleg['title'] + + try: + colours = mpl.cm.get_cmap(colour[0])(np.linspace(0, 1, len(data))) + colours = [c for c in colours] + except ValueError: + if isinstance(colour[0], str) and colour[0] == 'skelton': + colour = tp.plot.colour.skelton() + colours = [colour(i) for i in np.linspace(0, 1, len(data))] + elif len(colour) == 2 and len(data) != 2: + colour = tp.plot.colour.linear(*colour) + colours = [colour(i) for i in np.linspace(0, 1, len(data))] + else: + colours = colour + + while len(colours) < len(data): + colours.append(colours[-1]) + while len(linestyle) < len(data): + linestyle.append('solid') + while len(marker) < len(data): + marker.append(None) + while len(label) < len(data): + label.append(None) + + for i in range(len(data)): + j = np.where((np.array(data[i]['temperature']) <= tmax) + & (np.array(data[i]['temperature']) >= tmin))[0] + + ax.plot(np.array(data[i]['temperature'])[j], data[i][tc][j], + label=label[i], linestyle=linestyle[i], marker=marker[i], + c=colours[i]) + + if xmin is not None: + if xmax is not None: + ax.set_xlim(xmin, xmax) + else: + ax.set_xlim(left=xmin) + elif xmax is not None: + ax.set_xlim(right=xmax) + + if ymin is not None: + if ymax is not None: + ax.set_ylim(ymin, ymax) + else: + ax.set_ylim(bottom=ymin) + elif ymax is not None: + ax.set_ylim(top=ymax) + + axlabels = tp.settings.large_labels() if large else tp.settings.labels() + ax.set_xlabel(axlabels['temperature']) + ax.set_ylabel(axlabels[q]) + tp.plot.utilities.set_locators(ax, 'linear', 'linear') + if legend: + if location is None: + add_legend(title=legend_title) + else: + add_legend(title=legend_title, location=location) + + if save: + for ext in extension: + fig.savefig('{}.{}'.format(output, ext)) + if show: + fig.show() + + return + + +@plot.command() +@inputs_function('transport_file', nargs=1) +@click.option('-z', '--zt', + help='Target ZT.', + type=click.FloatRange(0), + default=2., + show_default=True) + +@direction_option +@interpolate_options + +@click.option('-c', '--colour', + help='Colourmap name or highlight colour or min and max ' + 'and highlight colours to generate a colourmap ' + 'from. Colour may be #rrggbb or a named colour in ' + 'matplotlib.', + multiple=True, + default=['viridis'], + show_default=True) +@click.option('-n', '--negativecolour', + help='Colour for values below --cmin.', + default='grey', + show_default=True) + +@xy_limit_options +@c_limit_options +@plot_io_function('tp-kappa-target') + +def kappa_target(transport_file, zt, direction, interpolate, kind, colour, + negativecolour, xmin, xmax, ymin, ymax, cmin, cmax, style, + large, save, show, extension, output): + """Plots lattice thermal conductivity to reach a target ZT. + + Currently accepts AMSET transport json or BoltzTraP hdf5. + """ + + equants = ['conductivity', 'seebeck', 'etc'] + cmin = 0 if cmin is None else cmin + if len(colour) == 1: + colour = colour[0] + else: + colour = list(colour) + + axes = tp.axes.large if large else tp.axes.small + try: + edata = tp.data.load.amset(transport_file, equants) + except UnicodeDecodeError: + edata = tp.data.load.boltztrap(transport_file, equants) + + fig, ax, _ = axes.one_colourbar(style) + + cbar = tp.plot.heatmap.add_kappa_target(ax, edata, zt=zt, + direction=direction, + xinterp=interpolate, + yinterp=interpolate, + kind=kind, colour=colour, + negativecolour=negativecolour, + xmin=xmin, xmax=xmax, ymin=ymin, + ymax=ymax, cmin=cmin, cmax=cmax) + + if large: + cbar.set_label(tp.settings.large_labels()['lattice_thermal_conductivity']) + + if save: + for ext in extension: + fig.savefig('{}.{}'.format(output, ext)) + if show: + fig.show() + + return + + +@plot.command('phonons') +@inputs_function('band_yaml') +@click.option('--bandmin', + help='Minimum band index.', + type=click.IntRange(0)) +@click.option('--bandmax', + help='Maximum band index.', + type=click.IntRange(0)) + +@click.option('-c', '--colour', + help='Colourmap name or min and max colours or list of ' + 'colours.', + multiple=True, + default=['winter_r'], + show_default=True) +@click.option('-a', '--alpha', + help='Line transparency (0 (transparent) - 1 (opaque)). Useful' + 'for dense plots.', + type=click.FloatRange(0, 1), + default=1., + show_default=True) +@line_options +@click.option('--xmarkcolour', + help='High-symmetry point line colour.', + default='black', + show_default=True) +@click.option('--xmarklinestyle', + help='High-symmetry point linestyle.', + default='solid', + show_default=True) + +@click.option('-d', '--dos', + help='projected_dos.dat or equivalent for optional DoS plot.', + type=click.Path(exists=True, file_okay=True, dir_okay=False)) +@dos_function(['--doscolour']) +@fill_options + +@legend_function(toggle=False) +@plot_io_function('tp-phonons') + +def converge_phonons(band_yaml, bandmin, bandmax, colour, alpha, linestyle, + marker, xmarkcolour, xmarklinestyle, dos, poscar, atoms, + projected, sigma, total, total_label, total_colour, + doscolour, fill, fillalpha, line, label, legend_title, + location, style, large, save, show, extension, output): + """Plots and overlays phonon dispersions. + + Can have optional DoS on the side. + """ + + # Really the DoS bit should be in a chained command, but I'm having + # trouble getting that working atm. + + linestyle = list(linestyle) + if len(colour) == 1: + colour = colour[0] + else: + colour = list(colour) + if len(marker) == 0: + marker = [None] + else: + marker = list(marker) + if len(label) == 0: + label = [None] + else: + label = list(label) + if len(doscolour) == 1: + doscolour = doscolour[0] + else: + doscolour = list(doscolour) + + data = [tp.data.load.phonopy_dispersion(f) for f in band_yaml] + + axes = tp.axes.large if large else tp.axes.small + if dos is None: + fig, ax, add_legend = axes.one(style) + else: + fig, ax, add_legend = axes.one_dos(style) + dosax = ax[1] + ax = ax[0] + + tp.plot.phonons.add_multi(ax, data, colour=colour, linestyle=linestyle, + marker=marker, label=label, bandmin=bandmin, + bandmax=bandmax, alpha=alpha, + xmarkkwargs={'color': xmarkcolour, + 'linestyle': xmarklinestyle}) + if dos is not None: + dosdata = tp.data.load.phonopy_dos(dos, poscar, atoms) + tp.plot.frequency.add_dos(dosax, dosdata, projected=projected, + sigma=sigma, total=total, + totallabel=total_label, colour=doscolour, + totalcolour=total_colour, fill=fill, + fillalpha=fillalpha, line=line, invert=True) + ax.set_ylim(dosax.get_ylim()) + tp.plot.utilities.set_locators(dosax, dos=True) + + if label != [None] or dos is not None: + if location is None: + add_legend(title=legend_title) + else: + add_legend(title=legend_title, location=location) + + if save: + for ext in extension: + fig.savefig('{}.{}'.format(output, ext)) + if show: + fig.show() + + return + + +@plot.command() +@inputs_function('transport_file') +@click.option('-k', '--kfile', + help='Thermal data filename(s). Required for a --quantity ' + 'of lattice_ or total_thermal_conductivity.', + multiple=True) +@click.option('-q', '--quantity', + help='Quantity(/ies) to plot. Max: 4.', + multiple=True, + default=['conductivity', 'seebeck', + 'electronic_thermal_conductivity'], + show_default=True) +@directions_option +@click.option('--tmin', + help='Minimum temperature to plot, by default in K.', + default=300., + show_default=True) +@click.option('--tmax', + help='Maximum temperature to plot, by default in K.', + default=np.inf, + show_default=False) +@doping_type_option +@dopings_option + +@click.option('-c', '--colour', + help='Colourmap name or min and max colours or list of ' + 'colours.', + multiple=True, + default=['tab10'], + show_default=True) +@line_options + +@xy_limit_options +@legend_function() +@plot_io_function('tp-transport') + +def transport(transport_file, kfile, quantity, direction, tmin, tmax, dtype, + doping, colour, linestyle, marker, xmin, xmax, ymin, ymax, + label, legend_title, legend, location, style, large, save, show, + extension, output): + """Plots line graphs of transport properties against temperature. + + Currently not all combinations of inputs work. The order of + precedence is lines represent doping > direction > files. + If using multiple sets of files (so only one doping and direction), + either there must be the same number of each, or only one file of + one type, in which case it is used for all instances of the other. + + Changing the y-axis limits is also not currently supported (we + recommend changing the temperatures plotted instead). + """ + + if len(quantity) < 1 or len(quantity) > 4: + raise Exception('--quantity must be between 1 and 4 items long.') + tnames = tp.settings.to_tp() + quantity = [tnames[q] if q in tnames else q for q in quantity] + + linestyle = list(linestyle) + marker = list(marker) + label = list(label) + colour = list(colour) + + tc = 'thermal_conductivity' + etc = 'electronic_thermal_conductivity' + ltc = 'lattice_thermal_conductivity' + + axes = tp.axes.large if large else tp.axes.small + axf = [axes.one, axes.two_h, axes.three_h, axes.four_square] + axlabels = tp.settings.large_labels() if large else tp.settings.labels() + fig, ax, add_legend = axf[len(quantity) - 1](style) + if len(quantity) == 4: + ax = [ax[0][0], ax[0][1], ax[1][0], ax[1][1]] + + edata = [] + for f in transport_file: + try: + edata.append(tp.data.load.amset(f)) + except UnicodeDecodeError: + edata.append(tp.data.load.boltztrap(f, doping=dtype)) + if ltc in quantity or tc in quantity: + if len(kfile) != 0: + kdata = [] + if len(transport_file) != len(kfile) and len(transport_file) != 1 and \ + len(kfile) != 1: + raise Exception('Could not match electronic and phononic data. ' + 'either only one file should be specified for ' + 'one, or both should be the same length.') + for f in kfile: + kdata.append(tp.data.load.phono3py(f)) + else: + raise Exception('--kfile must be specified for a ' + '--quantity of {} or {}.'.format(ltc, tc)) + else: + kdata = None + + for e in edata: + e['doping'] = np.abs(e['doping']) + + data = [[], [], [], []] + defleg = {'labels': [], 'title': None} # default legend + # The data array could get quite large and memory inefficient, but + # looping through the plot function at the end is more maintainable + # compared to putting one in every if statement :shrug: + lendata = 1 + for i, q in enumerate(quantity): + if len(doping) > 1: # one line per doping + lendata = len(doping) + defleg['title'] = axlabels['doping'] + if q == tc: + kdata2 = deepcopy(kdata[0]) + kdata2 = tp.data.utilities.resolve(kdata2, ltc, + direction=direction[0]) + dopelist = [] + for d in doping: + edata2 = deepcopy(edata[0]) + edata2 = tp.data.utilities.resolve(edata2, etc, doping=d, + direction=direction[0]) + dopelist.append('{:.2e}'.format(edata2['meta']['doping'])) + kdata3, edata2 = tp.calculate.interpolate(kdata2, edata2, + 'temperature', + ltc, etc, + kind='cubic') + data[i].append({'temperature': kdata3['temperature'], + q: kdata3[ltc] + edata2[etc]}) + defleg['labels'] = dopelist + elif q in edata[0] and 'temperature' in edata[0]['meta']['dimensions'][q]: + dopelist = [] + for d in doping: + edata2 = deepcopy(edata[0]) + edata2 = tp.data.utilities.resolve(edata2, q, doping=d, + direction=direction[0]) + dopelist.append('{:.2e}'.format(edata2['meta']['doping'])) + data[i].append({'temperature': edata2['temperature'], + q: edata2[q]}) + defleg['labels'] = dopelist + elif q in kdata[0] and 'temperature' in kdata[0]['meta']['dimensions'][q]: + kdata2 = deepcopy(kdata[0]) + kdata2 = tp.data.utilities.resolve(kdata2, q, + direction=direction[0]) + data[i].append({'temperature': kdata2['temperature'], + q: kdata2[q]}) + elif len(direction) > 1: # one line per direction + lendata = len(direction) + defleg['title'] = 'Direction' + defleg['labels'] = direction + if q == tc: + for d in direction: + kdata2 = deepcopy(kdata[0]) + kdata2 = tp.data.utilities.resolve(kdata2, ltc, + direction=d) + edata2 = deepcopy(edata[0]) + edata2 = tp.data.utilities.resolve(edata2, etc, + doping=doping[0], + direction=d) + kdata2, edata2 = tp.calculate.interpolate(kdata2, edata2, + 'temperature', + ltc, etc, + kind='cubic') + data[i].append({'temperature': kdata2['temperature'], + q: kdata2[ltc] + edata2[etc]}) + elif q in edata[0] and 'temperature' in edata[0]['meta']['dimensions'][q]: + for d in direction: + edata2 = deepcopy(edata[0]) + edata2 = tp.data.utilities.resolve(edata2, q, + doping=doping[0], + direction=d) + data[i].append({'temperature': edata2['temperature'], + q: edata2[q]}) + elif q in kdata[0] and 'temperature' in kdata[0]['meta']['dimensions'][q]: + for d in direction: + kdata2 = deepcopy(kdata[0]) + kdata2 = tp.data.utilities.resolve(kdata2, q, + direction=d) + data[i].append({'temperature': kdata2['temperature'], + q: kdata2[q]}) + else: # one line per file/ one line + if q == tc: + lendata = len(kdata) + if len(kdata) == len(edata): + defleg['title'] = 'Electronic Data' + defleg['labels'] = transport_file + for j in range(len(kdata)): + kdata2 = deepcopy(kdata[j]) + edata2 = deepcopy(edata[j]) + kdata2 = tp.data.utilities.resolve(kdata2, ltc, + direction=direction[0]) + edata2 = tp.data.utilities.resolve(edata2, etc, + doping=doping[0], + direction=direction[0]) + kdata2, edata2 = tp.calculate.interpolate(kdata2, edata2, + 'temperature', + ltc, etc, + kind='cubic') + data[i].append({'temperature': kdata2['temperature'], + q: kdata2[ltc] + edata2[etc]}) + elif len(kdata) == 1: + defleg['title'] = 'Electronic Data' + defleg['labels'] = transport_file + lendata = len(edata) + kdata2 = deepcopy(kdata[0]) + kdata2 = tp.data.utilities.resolve(kdata, ltc, + direction=direction[0]) + for j in range(len(edata)): + edata2 = deepcopy(edata[j]) + edata2 = tp.data.utilities.resolve(edata2, etc, + doping=doping[0], + direction=direction[0]) + kdata2, edata2 = tp.calculate.interpolate(kdata2, edata2, + 'temperature', + ltc, etc, + kind='cubic') + data[i].append({'temperature': kdata2['temperature'], + q: kdata2[ltc] + edata2[etc]}) + elif len(edata) == 1: + defleg['title'] = 'Phononic Data' + defleg['labels'] = kfile + edata2 = deepcopy(edata[0]) + edata2 = tp.data.utilities.resolve(edata2, etc, + doping=doping[0], + direction=direction[0]) + for j in range(len(kdata)): + kdata2 = deepcopy(kdata[j]) + kdata2 = tp.data.utilities.resolve(kdata2, ltc, + direction=direction[0]) + kdata2, edata2 = tp.calculate.interpolate(kdata2, edata2, + 'temperature', + ltc, etc, + kind='cubic') + data[i].append({'temperature': kdata2['temperature'], + q: kdata2[ltc] + edata2[etc]}) + elif q in edata[0] and 'temperature' in edata[0]['meta']['dimensions'][q]: + if len(edata) > 1: + lendata = len(edata) + defleg['title'] = 'Electronic Data' + defleg['labels'] = transport_file + elif defleg['title'] is None: + defleg['title'] = 'Electronic Data' + defleg['labels'] = transport_file + for j in range(len(edata)): + edata2 = deepcopy(edata[j]) + edata2 = tp.data.utilities.resolve(edata2, q, + doping=doping[0], + direction=direction[0]) + data[i].append({'temperature': edata2['temperature'], + q: edata2[q]}) + elif q in kdata[0] and 'temperature' in kdata[0]['meta']['dimensions'][q]: + if len(kdata) > 1: + lendata = len(kdata) + defleg['title'] = 'Phononic Data' + defleg['labels'] = kfile + elif defleg['title'] is None: + defleg['title'] = 'Phononic Data' + defleg['labels'] = kfile + for j in range(len(kdata)): + kdata2 = deepcopy(kdata[j]) + kdata2 = tp.data.utilities.resolve(kdata2, q, + direction=direction[0]) + data[i].append({'temperature': kdata2['temperature'], + q: kdata2[q]}) + + try: + colours = mpl.cm.get_cmap(colour[0])(np.linspace(0, 1, lendata)) + colours = [c for c in colours] + except ValueError: + if isinstance(colour[0], str) and colour[0] == 'skelton': + colour = tp.plot.colour.skelton() + colours = [colour(i) for i in np.linspace(0, 1, lendata)] + elif len(colour) == 2 and len(data) != 2: + colour = tp.plot.colour.linear(*colour) + colours = [colour(i) for i in np.linspace(0, 1, lendata)] + else: + colours = colour + + if label == []: + label = defleg['labels'] + if legend_title is None: + legend_title = defleg['title'] + + while len(colours) < lendata: + colours.append(colours[-1]) + while len(linestyle) < lendata: + linestyle.append('solid') + while len(marker) < lendata: + marker.append(None) + while len(label) < lendata: + label.append(None) + + for i, d in enumerate(data): + for j, d2 in enumerate(d): + d2['temperature'] = np.array(d2['temperature']) + k = np.where((d2['temperature'] <= tmax) + & (d2['temperature'] >= tmin))[0] + + ax[i].plot(d2['temperature'][k], d2[quantity[i]][k], + linestyle=linestyle[j], marker=marker[j], c=colours[j], + label=label[j]) + + for i, q in enumerate(quantity): + ax[i].set_xlabel(axlabels['temperature']) + ax[i].set_ylabel(axlabels[q]) + if len(doping) > 1 and q in ['conductivity', etc]: + tp.plot.utilities.set_locators(ax[i], 'linear', 'log') + else: + tp.plot.utilities.set_locators(ax[i], 'linear', 'linear') + if legend: + if location is None: + add_legend(title=legend_title) + else: + add_legend(title=legend_title, location=location) + + for a in ax: + if xmin is not None: + if xmax is not None: + a.set_xlim(xmin, xmax) + else: + a.set_xlim(left=xmin) + elif xmax is not None: + a.set_xlim(right=xmax) + + #if ymin is not None: + # if ymax is not None: + # ax.set_ylim(ymin, ymax) + # else: + # ax.set_ylim(bottom=ymin) + #elif ymax is not None: + # ax.set_ylim(top=ymax) + + if save: + for ext in extension: + fig.savefig('{}.{}'.format(output, ext)) + if show: + fig.show() + + return + + +@plot.command() +@inputs_function('kappa_hdf5', nargs=1) +@click.option('-y', + help='y-axis quantity. Options include frequency, kappa, ' + 'group_velocity, lifetime, mean_free_path, ' + 'occupation and ph_ph_strength.', + default='kappa', + show_default=True) +@click.option('-x', + help='x-axis quantity. Options include frequency, kappa, ' + 'group_velocity, lifetime, mean_free_path, ' + 'occupation and ph_ph_strength.', + default='frequency', + show_default=True) +@click.option('-p', '--projected', + help='Optional colour quantity. Options include density, ' + 'which colours by point density, or the usual ' + 'frequency, kappa, group_velocity, lifetime, ' + 'mean_free_path, occupation and ph_ph_strength.') + +@direction_option +@temperature_option + +@click.option('-c', '--colour', + help='Colourmap name or colour or list of colours (one ' + 'per band). If --projected, only colourmap name.', + multiple=True, + default=['viridis'], + show_default=True) +@click.option('-a', '--alpha', + help='Marker opacity.', + type=click.FloatRange(0., 1.), + default=0.3, + show_default=True) +@click.option('-l', '--linewidth', + help='Marker edge linewidth.', + type=click.FloatRange(0), + default=0., + show_default=True) +@click.option('--edgecolour', + help='Marker edge colour.', + default='black', + show_default=True) +@click.option('-m', '--marker', + help='Marker shape.', + default='.', + show_default=True) +@click.option('--markersize', + help='Marker size.', + type=click.FloatRange(0), + default=1., + show_default=True) + +@click.option('--xscale', + help='Override x-scale.', + type=click.Choice(['linear', 'log'], case_sensitive=False)) +@click.option('--yscale', + help='Override y-scale.', + type=click.Choice(['linear', 'log'], case_sensitive=False)) +@click.option('--cscale', + help='Override colour-scale if projected.', + type=click.Choice(['linear', 'log'], case_sensitive=False)) +@xy_limit_options +@c_limit_options + +@plot_io_function('tp-waterfall') +@verbose_option + +def waterfall(kappa_hdf5, y, x, projected, direction, temperature, colour, alpha, + linewidth, edgecolour, marker, markersize, xscale, yscale, + cscale, xmin, xmax, ymin, ymax, cmin, cmax, style, large, + save, show, extension, output, verbose): + """Plots 3rd-order phonon properties per band per q-point.""" + + axes = tp.axes.large if large else tp.axes.small + if len(colour) == 1: + colour = colour[0] + else: + colour = list(colour) + + tnames = tp.settings.to_tp() + y = tnames[y] if y in tnames else y + x = tnames[x] if x in tnames else x + if y == 'lattice_thermal_conductivity': y = 'mode_kappa' + if x == 'lattice_thermal_conductivity': x = 'mode_kappa' + quantities = [x, y] + if projected == 'density': + pass + elif projected is not None: + projected = tnames[projected] if projected in tnames else projected + if projected == 'lattice_thermal_conductivity': projected = 'mode_kappa' + quantities.append(projected) + data = tp.data.load.phono3py(kappa_hdf5, quantities) + + if projected is None or projected == 'density': + fig, ax, _ = axes.one(style) + else: + fig, ax, _ = axes.one_colourbar(style) + + if projected == 'density': + cbar = tp.plot.frequency.add_density(ax, data, y, xquantity=x, + temperature=temperature, + direction=direction, + colour=colour, alpha=alpha, + linewidth=linewidth, + edgecolors=edgecolour, + marker=marker, s=markersize, + verbose=verbose) + elif projected is not None: + cbar = tp.plot.frequency.add_projected_waterfall(ax, data, y, + projected, xquantity=x, temperature=temperature, + direction=direction, colour=colour, alpha=alpha, + linewidth=linewidth, edgecolors=edgecolour, marker=marker, + s=markersize, cmin=cmin, cmax=cmax, cscale=cscale, + verbose=verbose) + else: + tp.plot.frequency.add_waterfall(ax, data, y, xquantity=x, + temperature=temperature, + direction=direction, colour=colour, + alpha=alpha, linewidth=linewidth, + edgecolors=edgecolour, marker=marker, + s=markersize, verbose=verbose) + + tp.plot.utilities.set_locators(ax, xscale, yscale) + + if large: + ax.set_xlabel(tp.settings.large_labels()[x]) + ax.set_ylabel(tp.settings.large_labels()[y]) + if projected is not None: + cbar.set_label(tp.settings.large_labels()[projected]) + + if xmin is not None: + if xmax is not None: + ax.set_xlim(xmin, xmax) + else: + ax.set_xlim(left=xmin) + elif xmax is not None: + ax.set_xlim(right=xmax) + + if ymin is not None: + if ymax is not None: + ax.set_ylim(ymin, ymax) + else: + ax.set_ylim(bottom=ymin) + elif ymax is not None: + ax.set_ylim(top=ymax) + + if save: + for ext in extension: + fig.savefig('{}.{}'.format(output, ext)) + if show: + fig.show() + + return + + +@plot.command() +@inputs_function('band_yaml', nargs=1) +@inputs_function('kappa_hdf5', nargs=1) + +@temperature_option +@click.option('-p', '--poscar', + help='POSCAR path.', + type=click.Path(exists=True, file_okay=True, dir_okay=False), + default='POSCAR', + show_default=True) + +@click.option('-c', '--colour', + help='Colourmap name or max colour (fades to white) or ' + 'min and max colours to generate a colourmap from. ' + 'Colour format must be hex or rgb (array) or a ' + 'named colour recognised by matplotlib.', + multiple=True, + default=['viridis'], + show_default=True) +@click.option('--smoothing', + help='Every n points to sample.', + default=5, + show_default=True) + +@plot_io_function('tp-wideband') +@verbose_option + +def wideband(band_yaml, kappa_hdf5, temperature, poscar, colour, smoothing, style, + large, save, show, extension, output, verbose): + """Plots a broadened phonon dispersion.""" + + axes = tp.axes.large if large else tp.axes.small + if len(colour) == 1: + colour = colour[0] + else: + colour = list(colour) + + pdata = tp.data.load.phonopy_dispersion(band_yaml) + kdata = tp.data.load.phono3py(kappa_hdf5, 'wideband') + + fig, ax, _ = axes.one(style) + + tp.plot.phonons.add_wideband(ax, kdata, pdata, temperature=temperature, + poscar=poscar, smoothing=smoothing, + colour=colour, verbose=verbose) + + if save: + for ext in extension: + fig.savefig('{}.{}'.format(output, ext)) + if show: + fig.show() + + return + + +@plot.command() +@inputs_function('transport_file', nargs=1) +@click.option('--pf/--zt', + help='Power factor instead of ZT. [default: zt]', + default=False, + show_default=False) +@click.option('-k', '--kappa', + help='Phono3py kappa hdf5. Ignored if ZT is in file. If ' + 'otherwise unspecified, set to 1 (W m-1 K-1).', + type=click.Path(file_okay=True, dir_okay=False)) + +@direction_option +@doping_type_option +@interpolate_options + +@click.option('-c', '--colour', + help='Colourmap name or #rrggbb highlight colour or min ' + 'and max and highlight #rrggbb colours to generate ' + 'a colourmap from.', + multiple=True, + default=['viridis'], + show_default=True) + +@xy_limit_options +@c_limit_options +@plot_io_function('tp-ztmap') + +def ztmap(transport_file, pf, kappa, direction, dtype, interpolate, kind, colour, + xmin, xmax, ymin, ymax, cmin, cmax, style, large, save, show, + extension, output): + """Plots ZT or PF against temperature and carrier concentration.""" + + axes = tp.axes.large if large else tp.axes.small + if len(colour) == 1: + colour = colour[0] + + try: + edata = tp.data.load.amset(transport_file) + except UnicodeDecodeError: + edata = tp.data.load.boltztrap(transport_file, doping=dtype) + + fig, ax, _ = axes.one_colourbar(style) + + if pf: + tp.plot.heatmap.add_pfmap(ax, edata, direction=direction, + xinterp=interpolate, yinterp=interpolate, + kind=kind, colour=colour, xmin=xmin, + xmax=xmax, ymin=ymin, ymax=ymax, cmin=cmin, + cmax=cmax) + else: + if kappa is not None: + kdata = tp.data.load.phono3py(kappa, 'ltc') + else: + kdata = None + + tp.plot.heatmap.add_ztmap(ax, edata, kdata=kdata, direction=direction, + xinterp=interpolate, yinterp=interpolate, + kind=kind, colour=colour, xmin=xmin, + xmax=xmax, ymin=ymin, ymax=ymax, cmin=cmin, + cmax=cmax) + + if save: + for ext in extension: + fig.savefig('{}.{}'.format(output, ext)) + if show: + fig.show() + + return + + +@plot.command() +@inputs_function('transport_files', nargs=2) +@click.option('--pf/--zt', + help='Power factor instead of ZT. [default: zt]', + default=False, + show_default=False) +@click.option('-k', '--kappa', + help='Phono3py kappa hdf5s. Ignored if ZT is in file. If ' + 'otherwise unspecified, set to 1 (W m-1 K-1).', + type=click.Path(file_okay=True, dir_okay=False), + nargs=2) + +@direction_option +@doping_type_option +@interpolate_options + +@click.option('-c', '--colour', + help='Colour for each dataset. Colour format must be hex or a ' + 'named colour recognised by matplotlib.', + nargs=2, + default=['#FF8000', '#800080'], + show_default=True) +@click.option('--midcolour', + help='Colour at zero. Colour format must be hex or a named ' + 'colour recognised by matplotlib.', + default='white', + show_default=True) + +@xy_limit_options +@c_limit_options +@legend_function() +@plot_io_function('tp-ztdiff') + +def ztdiff(transport_files, pf, kappa, direction, dtype, interpolate, kind, + colour, midcolour, xmin, xmax, ymin, ymax, cmin, cmax, legend, + label, legend_title, location, style, large, save, show, extension, + output): + """Plots ZT or PF difference against temperature and carrier concentration. + + Requires two input datasets. --kappa and --colour take exactly two values + and do not repeat the name e.g. -c red blue NOT -c red -c blue. + """ + + axes = tp.axes.large if large else tp.axes.small + if len(colour) == 1: + colour = colour[0] + + edata = [] + for f in transport_files: + try: + edata.append(tp.data.load.amset(f)) + except UnicodeDecodeError: + edata.append(tp.data.load.boltztrap(f, doping=dtype)) + + label = list(label) + while len(label) < 2: + label.append(None) + + fig, ax, add_legend = axes.one_colourbar(style) + + if pf: + _, h, l = tp.plot.heatmap.add_pfdiff(ax, *edata, direction=direction, + xinterp=interpolate, yinterp=interpolate, kind=kind, + colour1=colour[0], colour2=colour[1], midcolour=midcolour, + label1=label[0], label2=label[1], xmin=xmin, xmax=xmax, + ymin=ymin, ymax=ymax, cmin=cmin, cmax=cmax) + else: + kdata = [] + for k in kappa: + if k is not None: + kdata.append(tp.data.load.phono3py(k)) + else: + kdata.append(None) + _, h, l = tp.plot.heatmap.add_ztdiff(ax, edata[0], edata[1], kdata1=kdata[0], + kdata2=kdata[1], direction=direction, xinterp=interpolate, + yinterp=interpolate, kind=kind, colour1=colour[0], + colour2=colour[1], midcolour=midcolour, label1=label[0], + label2=label[1], xmin=xmin, xmax=xmax, ymin=ymin, + ymax=ymax, cmin=cmin, cmax=cmax) + + if legend and label != [None, None]: + if location is None: + add_legend(title=legend_title, handles=h, labels=l) + else: + add_legend(title=legend_title, location=location, handles=h, + labels=l) + + if save: + for ext in extension: + fig.savefig('{}.{}'.format(output, ext)) + if show: + fig.show() + + return + + + +# Welcome to the crystal ball :ghost: +#@plot.group(chain=True) +#def frequency(): +# """Chainable tools for plotting.""" +# return diff --git a/tp/cli/options.py b/tp/cli/options.py index 4e200e0..8c27c9e 100644 --- a/tp/cli/options.py +++ b/tp/cli/options.py @@ -1,331 +1,337 @@ -"""Provides groups of options to streamline the CLI - -Functions ---------- - - direction_option - directions_option - doping_type_option - doping_option - dopings_option - dos_options - input_argument - inputs_argument - interpolate_options - kpoints_options - legend_options - auto_legend_options - line_options - fill_options - plot_io_options - temperature_option - verbose_option - xy_limit_options - c_limit_options -""" - -from email.policy import default -import click - -def direction_option(f): - """Option for singular option for anisotropic data.""" - - f = click.option('-d', '--direction', - help='Direction(s) for anisotropic data.', - type=click.Choice(['a', 'b', 'c', - 'x', 'y', 'z', - 'average', 'avg', - 'normal', 'norm'], - case_sensitive=False), - default='avg', - show_default=True)(f) - - return f - -def directions_option(f): - """Option for multiple directions for anisotropic data.""" - - f = click.option('-d', '--direction', - help='Direction(s) for anisotropic data.', - multiple=True, - type=click.Choice(['a', 'b', 'c', - 'x', 'y', 'z', - 'average', 'avg', - 'normal', 'norm'], - case_sensitive=False), - default=['avg'], - show_default=True)(f) - - return f - -def doping_type_option(f): - """Option for doping type.""" - - f = click.option('-t', '--type', 'dtype', - help='Type of doping.', - type=click.Choice(['n', 'p']), - default='n', - show_default=True)(f) - - return f - -def doping_option(f): - """Option for a doping concentration.""" - - f = click.option('-n', '--concentration', 'doping', - help='Doping concentration (will be rounded).', - default=1.e19, - type=float, - show_default=True)(f) - - return f - -def dopings_option(f): - """Option for doping concentrations.""" - - f = click.option('-n', '--concentration', 'doping', - help='Doping concentration(s) (will be rounded).', - multiple=True, - default=[1.e19], - type=float, - show_default=True)(f) - - return f - -def dos_options(f): - """Options for DoS plots. - - Doesn't contain colour as this must be renamed. - """ - - f = click.option('-p', '--poscar', - help='POSCAR path. Ignored if --atoms specified.', - type=click.Path(file_okay=True, dir_okay=False), - default='POSCAR', - show_default=True)(f) - f = click.option('-a', '--atoms', - help='Atoms in POSCAR order. Repeated names have their ' - 'contributions summed, or different names can be ' - 'used to separate environments. E.g. "Ba 1 Sn 1 O 3", ' - '"Ba Sn O O O" and "Ba Sn O 3" are all valid and ' - 'equivalent. Overrides --poscar.')(f) - f = click.option('--projected/--notprojected', - help='Plot atom-projected DoS. [default: projected]', - default=True, - show_default=False)(f) - f = click.option('-t', '--total/--nototal', - help='Plot total DoS. [default: nototal]', - default=False, - show_default=False)(f) - f = click.option('--total-label', - help='Label for the total line.', - default='Total', - show_default=True)(f) - f = click.option('--total-colour', - help='Colour for the total line. Overrides --colour.')(f) - - return f - -def input_argument(f): - """Option for an input file.""" - - f = click.argument('filename', - type=click.Path(exists=True, file_okay=True, - dir_okay=False))(f) - - return f - -def inputs_argument(f): - """Option for an input file.""" - - f = click.argument('filenames', - type=click.Path(exists=True, file_okay=True, - dir_okay=False), - nargs=-1)(f) - - return f - -def interpolate_options(f): - """Options for interpolation.""" - - f = click.option('-i', '--interpolate', - help='Number of points to interpolate to on each axis.', - type=click.IntRange(1), - default=200, - show_default=True)(f) - f = click.option('--kind', - help='Interpolation kind.', - default='linear', - show_default=True)(f) - - return f - -def kpoints_options(f): - """Group of options for handling KPOINTS files.""" - - f = click.option('-k', '--kpoints', '-i', '--ibzkpt', - help='KPOINTS/IBZKPT file. Overrides --mesh.', - type=click.Path(exists=True, - file_okay=True, dir_okay=False))(f) - f = click.option('-m', '--mesh', - help='k-point mesh. Overridden by --kpoints.', - nargs=3, - type=int)(f) - f = click.option('-p', '--poscar', - help='POSCAR path.', - type=click.Path(file_okay=True, dir_okay=False), - default='POSCAR', - show_default=True)(f) - - return f - -def legend_options(f): - """Group of options for plot legends.""" - - f = click.option('-l', '--label', - help='Legend label(s). Accepts maths notation.', - multiple=True, - type=str, - default=None)(f) - f = click.option('--legend_title', - help='Legend title. Accepts maths notation.')(f) - f = click.option('--location', - help='Legend location. Accepts strings such as ' - 'above and below, as well as 1-indexed ' - 'ordinals corresponding to inside those axes', - type=str)(f) - - return f - -def auto_legend_options(f): - """Group of options for auto-generating plot legends.""" - - f = click.option('-l', '--label', - help='Legend label(s). Accepts maths notation.', - multiple=True, - type=str, - default=None)(f) - f = click.option('--legend_title', - help='Legend title. Accepts maths notation.')(f) - f = click.option('--legend/--nolegend', - help='Show legend. [default: legend]', - default=True, - show_default=False)(f) - f = click.option('--location', - help='Legend location. Accepts strings such as ' - 'above and below, as well as 1-indexed ' - 'ordinals corresponding to inside those axes', - type=str)(f) - - return f - -def line_options(f): - """Group of options for line plots""" - - f = click.option('--linestyle', - help='linestyle(s).', - multiple=True, - default=['solid'], - type=str, - show_default=True)(f) - f = click.option('-m', '--marker', - help='Marker(s).', - multiple=True, - default=[None], - type=str)(f) - - return f - -def fill_options(f): - """Group of options for fillable line plots""" - - f = click.option('-f', '--fill/--nofill', - help='Fill under line. [default: fill]', - default=True, - show_default=False)(f) - f = click.option('--fillalpha', - help='Fill opacity (0-1). Only works if --colour is #RRGGBB.', - type=click.FloatRange(0, 1), - default=0.2, - show_default=True)(f) - - f = click.option('--line/--noline', - help='Plot line. [default: line]', - default=True, - show_default=False)(f) - - return f - -def plot_io_options(f): - """Group of options for plot file I/O.""" - - f = click.option('-s', '--style', - help='Style sheet to overlay. Later ones override ' - 'earlier ones.', - multiple=True, - default=[], - type=str, - show_default=False)(f) - f = click.option('--large/--small', - help='Axes size. [default: small]', - default=False, - show_default=False)(f) - f = click.option('--extension', - help='Output extension(s).', - multiple=True, - default=['pdf'], - type=str, - show_default=True)(f) - - return f - -def temperature_option(f): - """Option for temperature selection.""" - - f = click.option('-t', '--temperature', - help='Temperature (by default in K).', - type=click.FloatRange(0), - default=300., - show_default=True)(f) - - return f - -def verbose_option(f): - """Option for verbose output.""" - - f = click.option('--verbose/--notverbose', - help='Output plot conditions. [default: verbose]', - default=True, - show_default=False)(f) - - return f - -def xy_limit_options(f): - """Options for x and y axes limits.""" - - f = click.option('--xmin', - help='Override minimum x.', - type=float)(f) - f = click.option('--xmax', - help='Override maximum x.', - type=float)(f) - f = click.option('--ymin', - help='Override minimum y.', - type=float)(f) - f = click.option('--ymax', - help='Override maximum y.', - type=float)(f) - - return f - -def c_limit_options(f): - """Options for colour axes limits.""" - - f = click.option('--cmin', - help='Override minimum colour value.', - type=float)(f) - f = click.option('--cmax', - help='Override maximum colour value.', - type=float)(f) - - return f +"""Provides groups of options to streamline the CLI + +Functions +--------- + + direction_option + directions_option + doping_type_option + doping_option + dopings_option + dos_function + input_argument + inputs_function + interpolate_options + kpoints_options + legend_options + line_options + fill_options + plot_io_function + temperature_option + verbose_option + xy_limit_options + c_limit_options +""" + +import click + +def direction_option(f): + """Option for singular option for anisotropic data.""" + + f = click.option('-d', '--direction', + help='Direction(s) for anisotropic data.', + type=click.Choice(['a', 'b', 'c', + 'x', 'y', 'z', + 'average', 'avg', + 'normal', 'norm'], + case_sensitive=False), + default='avg', + show_default=True)(f) + + return f + +def directions_option(f): + """Option for multiple directions for anisotropic data.""" + + f = click.option('-d', '--direction', + help='Direction(s) for anisotropic data.', + multiple=True, + type=click.Choice(['a', 'b', 'c', + 'x', 'y', 'z', + 'average', 'avg', + 'normal', 'norm'], + case_sensitive=False), + default=['avg'], + show_default=True)(f) + + return f + +def doping_type_option(f): + """Option for doping type.""" + + f = click.option('-t', '--type', 'dtype', + help='Type of doping.', + type=click.Choice(['n', 'p']), + default='n', + show_default=True)(f) + + return f + +def doping_option(f): + """Option for a doping concentration.""" + + f = click.option('-n', '--concentration', 'doping', + help='Doping concentration (will be rounded).', + default=1.e19, + type=float, + show_default=True)(f) + + return f + +def dopings_option(f): + """Option for doping concentrations.""" + + f = click.option('-n', '--concentration', 'doping', + help='Doping concentration(s) (will be rounded).', + multiple=True, + default=[1.e19], + type=float, + show_default=True)(f) + + return f + +def dos_function(dosargs=['-c', '--colour']): + if isinstance(dosargs, str): + dosargs = [dosargs] + def dos_options(f): + """Options for DoS plots.""" + + f = click.option('-p', '--poscar', + help='POSCAR path. Ignored if --atoms specified.', + type=click.Path(file_okay=True, dir_okay=False), + default='POSCAR', + show_default=True)(f) + f = click.option('-a', '--atoms', + help='Atoms in POSCAR order. Repeated names have ' + 'their contributions summed, or different names ' + 'can be used to separate environments. E.g. ' + '"Ba 1 Sn 1 O 3", "Ba Sn O O O" and "Ba Sn O 3" ' + 'are all valid and equivalent. ' + 'Overrides --poscar.')(f) + f = click.option('--sigma', + help='Standard deviation of Gaussian broadening. 0.2 ' + 'is a good place to start. Does not know if ' + 'you\'ve already broadened it. Off by default.', + type=float, + default=None)(f) + f = click.option('--projected/--notprojected', + help='Plot atom-projected DoS. [default: projected]', + default=True, + show_default=False)(f) + f = click.option(*dosargs, + help='Colour(s) in POSCAR order with total at the ' + 'end or colourmap name. If --notprojected, a ' + 'single colour can be specified. Total colour ' + 'is overridden by --total-colour.', + multiple=True, + default=['tab10'], + show_default=True)(f) + f = click.option('-t', '--total/--nototal', + help='Plot total DoS. [default: nototal]', + default=False, + show_default=False)(f) + f = click.option('--total-label', + help='Label for the total line.', + default='Total', + show_default=True)(f) + f = click.option('--total-colour', + help='Colour for the total line. Overrides --colour.')(f) + + return f + return dos_options + +def inputs_function(name='filenames', nargs=-1): + def inputs_argument(f): + """Option for input files.""" + f = click.argument(name, + type=click.Path(exists=True, file_okay=True, + dir_okay=False), + nargs=nargs)(f) + + return f + return inputs_argument + +def interpolate_options(f): + """Options for interpolation.""" + + f = click.option('-i', '--interpolate', + help='Number of points to interpolate to on each axis.', + type=click.IntRange(1), + default=200, + show_default=True)(f) + f = click.option('--kind', + help='Interpolation kind.', + default='linear', + show_default=True)(f) + + return f + +def kpoints_options(f): + """Group of options for handling KPOINTS files.""" + + f = click.option('-k', '--kpoints', '-i', '--ibzkpt', + help='KPOINTS/IBZKPT file. Overrides --mesh.', + type=click.Path(exists=True, + file_okay=True, dir_okay=False))(f) + f = click.option('-m', '--mesh', + help='k-point mesh. Overridden by --kpoints.', + nargs=3, + type=int)(f) + f = click.option('-p', '--poscar', + help='POSCAR path.', + type=click.Path(file_okay=True, dir_okay=False), + default='POSCAR', + show_default=True)(f) + + return f + +def legend_function(toggle=True, label=True): + def legend_options(f): + """Group of options for plot legends.""" + + if label: + f = click.option('-l', '--label', + help='Legend label(s).', + multiple=True, + type=str, + default=None)(f) + f = click.option('--legend_title', + help='Legend title.')(f) + if toggle: + f = click.option('--legend/--nolegend', + help='Show legend. [default: legend]', + default=True, + show_default=False)(f) + f = click.option('--location', + help='Legend location. Accepts strings such as ' + 'above and below, as well as 1-indexed ' + 'ordinals corresponding to inside those axes', + type=str)(f) + + return f + return legend_options + +def line_options(f): + """Group of options for line plots""" + + f = click.option('--linestyle', + help='linestyle(s).', + multiple=True, + default=['solid'], + type=str, + show_default=True)(f) + f = click.option('-m', '--marker', + help='Marker(s).', + multiple=True, + default=[None], + type=str)(f) + + return f + +def fill_options(f): + """Group of options for fillable line plots""" + + f = click.option('-f', '--fill/--nofill', + help='Fill under line. [default: fill]', + default=True, + show_default=False)(f) + f = click.option('--fillalpha', + help='Fill opacity (0-1). Only works if --colour is #RRGGBB.', + type=click.FloatRange(0, 1), + default=0.2, + show_default=True)(f) + + f = click.option('--line/--noline', + help='Plot line. [default: line]', + default=True, + show_default=False)(f) + + return f + +def plot_io_function(name): + def plot_io_options(f): + """Group of options for plot file I/O.""" + + f = click.option('-s', '--style', + help='Style sheet to overlay. Later ones override ' + 'earlier ones.', + multiple=True, + default=[], + type=str, + show_default=False)(f) + f = click.option('--large/--small', + help='Axes size. [default: small]', + default=False, + show_default=False)(f) + f = click.option('--save/--nosave', + help='Write to file. [default: save]', + default=True, + show_default=False)(f) + f = click.option('--show/--noshow', + help='Show plot. [default: noshow]', + default=False, + show_default=False)(f) + f = click.option('--extension', + help='Output extension(s). Requires --save.', + multiple=True, + default=['pdf'], + type=str, + show_default=True)(f) + f = click.option('-o', '--output', + help='Output filename, sans extension.', + default=name, + show_default=True)(f) + + return f + return plot_io_options + +def temperature_option(f): + """Option for temperature selection.""" + + f = click.option('-t', '--temperature', + help='Temperature (by default in K).', + type=click.FloatRange(0), + default=300., + show_default=True)(f) + + return f + +def verbose_option(f): + """Option for verbose output.""" + + f = click.option('--verbose/--notverbose', + help='Output plot conditions. [default: verbose]', + default=True, + show_default=False)(f) + + return f + +def xy_limit_options(f): + """Options for x and y axes limits.""" + + f = click.option('--xmin', + help='Override minimum x.', + type=float)(f) + f = click.option('--xmax', + help='Override maximum x.', + type=float)(f) + f = click.option('--ymin', + help='Override minimum y.', + type=float)(f) + f = click.option('--ymax', + help='Override maximum y.', + type=float)(f) + + return f + +def c_limit_options(f): + """Options for colour axes limits.""" + + f = click.option('--cmin', + help='Override minimum colour value.', + type=float)(f) + f = click.option('--cmax', + help='Override maximum colour value.', + type=float)(f) + + return f diff --git a/tp/data/README.rst b/tp/data/README.rst index 4c449cb..d81615c 100644 --- a/tp/data/README.rst +++ b/tp/data/README.rst @@ -1,68 +1,80 @@ -Data handling modules. - --------------- -``resolve.py`` --------------- - -``resolve.py`` uses the metadata stored by ThermoPlotter to break data -down by its dependent variables, such as selecting ZT at a certain -temperature. - ------------ -``load.py`` ------------ - -Loads data from standard output files from the various codes into -dictionary form. It also applys a consisitent naming convention, data -structure and unit convention across codes, with help of -``tp.settings``; and attaches metadata including the data source and -units. - -* `AMSET`_ - - * ``tp.data.load.amset`` loads transport properties from ``json``. - * ``tp.data.load.amset_mesh`` loads scattering properties from ``hdf5``. - -* BoltzTraP: - - * ``tp.data.load.boltztrap`` reads the ``hdf5`` outputted by - ``tp.run.boltztrap``. - -* `Phono3py`_ - - * ``tp.data.load.phono3py`` includes derived quantities (lifetime, mean - free path and occupation), which can be written to ``hdf5``. - -* `Phonopy`_ - - * ``tp.data.load.phonopy_dispersion`` reads both Phonopy and `sumo`_ - ``disp.yaml`` files (we recommend the latter). - * ``tp.data.load.phonopy_dos`` reads ``projected_dos.dat`` - -.. _AMSET: -.. _Phono3py: -.. _Phonopy: -.. _sumo: - ----------- -``run.py`` ----------- - -Currently contains a BoltzTraP runner. Faster and less error-prone than -the Pymatgen version, and writes to hdf5 for standardisation purposes. - ------------ -``save.py`` ------------ - -Saves data to files. - -* ``tp.data.save.phono3py``: Save calculated properties to hdf5. -* ``tp.data.save.zt``: Save ZT to hdf5 and highlights to yaml. CLI: - ``tp save zt``. -* ``tp.data.save.kappa_target``: Save maximimum lattice thermal - conductivity required to reach a target ZT to hdf5. -* ``tp.data.save.cumkappa``: Save cumulative lattice thermal - conductivity to plain text. CLI: ``tp save cumkappa``. -* ``tp .data.save.hdf5``: Saves nested dictionaries to hdf5. - +Data handling modules. + +---------------- +``utilities.py`` +---------------- + +``utilities.py`` uses the metadata stored by ThermoPlotter to +manipulate data. + +* ``tp.data.utilities.resolve`` breaks down data by dependent variable, + such as by temperature or direction. +* ``tp.data.utilities.merge`` merges data dictionaries along a common + axis. This is particularly useful for codes that have heavy memory + requirements, such as AMSET, so you can run them on the first half of + temperatures and the second, and then stitch them together here to + get denser data along a large temperature range. Only merges along + one direction at a time, so a two-dimensional merge would require + multiple merges: one along the horizontal axis for each set of data + along the vertical axis, and then a final merge along the vertical + axis, or vice versa. + +----------- +``load.py`` +----------- + +Loads data from standard output files from the various codes into +dictionary form. It also applys a consisitent naming convention, data +structure and unit convention across codes, with help of +``tp.settings``; and attaches metadata including the data source and +units. + +* `AMSET`_ + + * ``tp.data.load.amset`` loads transport properties from ``json``. + * ``tp.data.load.amset_mesh`` loads scattering properties from ``hdf5``, + including derived properties such as weighted rates. + +* BoltzTraP: + + * ``tp.data.load.boltztrap`` reads the ``hdf5`` outputted by + ``tp.run.boltztrap``. + +* `Phono3py`_ + + * ``tp.data.load.phono3py`` includes derived quantities (lifetime, mean + free path and occupation), which can be written to ``hdf5``. + +* `Phonopy`_ + + * ``tp.data.load.phonopy_dispersion`` reads both Phonopy and `sumo`_ + ``disp.yaml`` files (we recommend the latter). + * ``tp.data.load.phonopy_dos`` reads ``projected_dos.dat`` + +.. _AMSET: +.. _Phono3py: +.. _Phonopy: +.. _sumo: + +---------- +``run.py`` +---------- + +Currently contains a BoltzTraP runner. Faster and less error-prone than +the Pymatgen version, and writes to hdf5 for standardisation purposes. + +----------- +``save.py`` +----------- + +Saves data to files. + +* ``tp.data.save.phono3py``: Save calculated properties to hdf5. +* ``tp.data.save.zt``: Save ZT to hdf5 and highlights to yaml. CLI: + ``tp save zt``. +* ``tp.data.save.kappa_target``: Save maximimum lattice thermal + conductivity required to reach a target ZT to hdf5. +* ``tp.data.save.cumkappa``: Save cumulative lattice thermal + conductivity to plain text. CLI: ``tp save cumkappa``. +* ``tp .data.save.hdf5``: Saves nested dictionaries to hdf5. + diff --git a/tp/data/__init__.py b/tp/data/__init__.py index 483ede8..a7b4e49 100644 --- a/tp/data/__init__.py +++ b/tp/data/__init__.py @@ -1,18 +1,16 @@ -"""Data handling. - -Modules -------- - - aniso - resolves data by direction or averages. - resolve - resolves named data by direction and/or temperature. - load - loads data from specific codes. - run - runs specific codes (currently BoltzTraP). - save - saves data (currently hdf5). -""" - -from . import load, resolve, run, save +"""Data handling. + +Modules +------- + + resolve + resolves named data by direction and/or temperature. + load + loads data from specific codes. + run + runs specific codes (currently BoltzTraP). + save + saves data (currently hdf5). +""" + +from . import load, run, save, utilities diff --git a/tp/data/load.py b/tp/data/load.py index 87c7cd6..b29b19b 100644 --- a/tp/data/load.py +++ b/tp/data/load.py @@ -1,785 +1,819 @@ -"""Data loading tools. - -Loads data from codes into a dictionary, with units and array structures -standardised. Also adds a ``meta`` subdictionary, which contains units, -array dimensions and the data source. - -Functions ---------- - - amset - amset_mesh - boltztrap - phono3py - phonopy_dispersion - phonopy_dos - - get_path: - gets high path from phonopy dispersion data. -""" - -import numpy as np -import tp -from tp import settings - -def amset(filename, quantities=['seebeck', 'conductivity', - 'electronic_thermal_conductivity'], doping='n'): - """Loads AMSET transport data. - - Includes unit conversion and outputs units (see tp.settings). - Swaps temperature and doping indices so temperature is first, for - consistency with other codes, and mobility is formatted as an array, - like scattering_rates is in the mesh.h5 file. Maintains basic - compatibility with amset 0.1. - - Arguments - --------- - - filename : str - filepath. - - quantites : str or list, optional - values to extract. Accepts AMSET keys and power_factor. - Loads dependent properties. Default: seebeck, conductivity, - electronic_thermal_conductivity. - - doping : str, optional - doing type (n or p). If there is more than one, defaults to - n, else this is ignored. - - Returns - ------- - - dict - extracted values. - """ - - import json - - # name conversions and abbreviations - - aconversions = settings.amset_conversions() - conversions = settings.conversions() - anames = settings.to_amset() - tnames = settings.to_tp() - units = settings.units() - dimensions = settings.dimensions() - if isinstance(quantities, str): quantities = quantities.split() - quantities = [anames[q] if q in anames else q for q in quantities] - - # quantities derived from those in the file - derived = {'power_factor': ['conductivity', 'seebeck']} - - # add dependent variables - for d in ['doping', 'temperatures']: - if d not in quantities: - for q in quantities: - if q in tnames: - q = tnames[q] - if q in dimensions and \ - (d in dimensions[q] or (d in tnames and tnames[d] in dimensions[q])): - quantities.append(d) - break - for q in derived: - if q in quantities: - for q2 in derived[q]: - if q2 not in quantities: - quantities.append(q2) - - # load data - - with open(filename) as f: - data = json.load(f) - - if 'doping' in quantities: - d = np.array(data['doping']) - if (d < 0).all(): - doping = 'n' - di = np.where(d < 0)[0] - elif (d > 0).all(): - doping = 'p' - di = np.where(d > 0)[0] - elif doping == 'n': - di = np.where(d < 0)[0] - elif doping == 'p': - di = np.where(d > 0)[0] - - data2 = {'meta': {'doping_type': doping, - 'electronic_source': 'amset', - 'units': {}, - 'dimensions': {}}} - for q in quantities: - if q in derived: - continue - qs = [*list(data), *list(derived)] - assert q in data, \ - '{} unrecognised. Quantity must be in {} or {}.'.format(q, - ', '.join(qs[:-1]), qs[-1]) - q2 = tnames[q] if q in tnames else q - # compatibility with previous version - if isinstance(data[q], dict) and 'data' in data[q]: - data2[q2] = data[q]['data'] - else: - data2[q2] = data[q] - if q2 in dimensions and 'doping' in dimensions[q2]: - # temperature index first for consistency with other codes - # With the latest version of resolve, this is unneccessary - # Should it be removed? - if 'stype' in dimensions[q2]: - for t in data2[q2]: - data2[q2][t] = np.array(data2[q2][t])[di] - if 'temperature' in dimensions[q2]: - data2[q2][t] = np.swapaxes(data2[q2][t],0,1) - else: - data2[q2] = np.array(data2[q2])[di] - if 'temperature' in dimensions[q2]: - data2[q2] = np.swapaxes(data2[q2],0,1) - if q2 in dimensions and 'stype' in dimensions[q2]: - if 'stype' not in data2: - data2['stype'] = list(data[q].keys()) - # for consistency with the format in the mesh data - data2[q2] = [data2[q2][l] for l in data2['stype']] - if q2 in units: - data2['meta']['units'][q2] = units[q2] - if q2 in dimensions: - data2['meta']['dimensions'][q2] = dimensions[q2] - - if 'doping' in data2: - data2['doping'] = np.array(data2['doping'])[di] - - for c in aconversions: - if c in data2: - data2[c] = np.multiply(data2[c], aconversions[c]) - - if 'power_factor' in quantities: - data2 = tp.calculate.power_factor_fromdict(data2) - - for c in conversions: - if c in data2: - data2[c] = np.multiply(data2[c], conversions[c]) - - return data2 - -def amset_mesh(filename, quantities='scattering_rates', doping='n', - spin='avg'): - """Loads AMSET mesh data. - - Can also weight rates. Includes unit conversion and outputs units - (see tp.settings). Swaps temperature and doping indices so - temperature is first, for consistency with other codes. - - Arguments - --------- - - filename : str - filepath. - - quantites : str or list, optional - values to extract. Accepts AMSET keys, without spin - channels, which are dealt with in the spin variable. - Also accepts ibz_weights, the weights of the irreducible - k-points, fd_weights, the weights of the energies wrt the - derivative of the Fermi-Dirac distribution, and - weighted_rates, scattering_rates weighted by fd_weights - and averaged over kpoints. Loads dependent properties. - Default: scattering_rates. - - doping : str, optional - doing type (n or p). If there is more than one, defaults to - n, else this is ignored. - - spin : str, optional - spin. Accepts up, down or avg. If avg and there is only one - spin channel, selects that, else averages both. Default: avg. - - Returns - ------- - - dict - extracted values. - """ - - import h5py - - # name conversions and abbreviations - - aconversions = settings.amset_conversions() - conversions = settings.conversions() - anames = settings.to_amset() - tnames = settings.to_tp() - units = settings.units() - dimensions = settings.dimensions() - if isinstance(quantities, str): quantities = quantities.split() - quantities = [anames[q] if q in anames else q for q in quantities] - - # list of abbriviations and dependent quantites - subs = {'weights': ['ibz_weights', 'fd_weights']} - hasspin = ['energies', 'vb_index', 'scattering_rates', 'velocities'] - - for i in range(len(quantities)): - if quantities[i] in subs: - quantities[i] = subs[quantities[i]] - - quantities = list(np.ravel(quantities)) - - # add dependent variables - - for d in ['doping', 'ir_kpoints', 'temperatures', 'scattering_labels']: - if d not in quantities: - for q in quantities: - if q in tnames: - q = tnames[q] - if q in dimensions and \ - (d in dimensions[q] or (d in tnames and tnames[d] in dimensions[q])): - quantities.append(d) - break - - # load data - - def resolve_spin(data, q, spin): - """Resolves spin in AMSET. - - Either returns the up or down value, or averages them. - - Arguments - --------- - - data : dict - data dictionary from AMSET. - q : str - quantity to resolve - spin : str - spin to use. Must be up, down or average. - - Returns - ------- - - array - resolved data - """ - - if spin in ['avg', 'average']: - resolved = np.average([data['{}_up'.format(q)][()], - data['{}_down'.format(q)][()]], axis=0) - elif spin in ['up', 'down']: - resolved = data['{}_{}'.format(q, spin)][()] - else: - raise Exception('spin must be up or down or average') - - return resolved - - with h5py.File(filename, 'r') as f: - if 'doping' in quantities: - d = np.array(f['doping'][()]) - if (d < 0).all(): - doping = 'n' - di = np.where(d < 0)[0] - elif (d > 0).all(): - doping = 'p' - di = np.where(d > 0)[0] - elif doping == 'n': - di = np.where(d < 0)[0] - elif doping == 'p': - di = np.where(d > 0)[0] - - if spin in ['avg', 'average']: - if 'energies_up' in f and 'energies_down' in f: - spin = 'avg' - elif 'energies_up' in f: - spin = 'up' - elif 'energies_down' in f: - spin = 'down' - - data = {'meta': {'doping_type': doping, - 'electronic_source': 'amset', - 'spin': spin, - 'units': {}, - 'dimensions': {}}} - for q in quantities: - q2 = tnames[q] if q in tnames else q - if q in hasspin: - data[q2] = resolve_spin(f, q, spin) - elif q in f: - data[q2] = f[q][()] - elif q not in ['ibz_weights', 'fd_weights', 'weighted_rates']: - raise Exception('{} unrecognised. Quantity must be {}, ' - 'ibz_weights, fd_weights weighted_rates' - ''.format(q, ', '.join(f))) - if q in ['ibz_weights', 'weighted_rates']: - _, data['ibz_weights'] = np.unique(f['ir_to_full_kpoint_mapping'], - return_counts=True) - if q in ['fd_weights', 'weighted_rates']: - e = resolve_spin(f, 'energies', spin) - data['fd_weights'] = -tp.calculate.dfdde(e, f['fermi_levels'], - f['temperatures'], - f['doping'], - amset_order=True) - if q == 'weighted_rates': - rates = resolve_spin(f, 'scattering_rates', spin) - rates[rates > 1e20] = 1e15 - data['total_weights'] = data['fd_weights'] * data['ibz_weights'] - data['normalised_weights'] = data['total_weights'] / \ - np.sum(data['total_weights'], - axis=(2,3))[:,:,None,None] - data[q2] = rates * data['normalised_weights'] - data[q2] = data[q2].sum(axis=(3,4)) - - for q2 in data: - q = anames[q2] if q2 in anames else q2 - if q2 in dimensions and 'doping' in dimensions[q2]: - # temperature in first index for consistency with other codes - if 'stype' in dimensions[q]: - if 'temperature' in dimensions[q]: - data[q2] = np.swapaxes(data[q2],1,2) - data[q2] = np.array(data[q2])[:,:,di] - else: - data[q2] = np.array(data[q2])[:,di] - else: - if 'temperature' in dimensions[q]: - data[q2] = np.swapaxes(data[q2],0,1) - data[q2] = np.array(data[q2])[:,di] - else: - data[q2] = np.array(data[q2])[di] - if q2 in units: - data['meta']['units'][q2] = units[q2] - if q2 in dimensions: - data['meta']['dimensions'][q2] = dimensions[q2] - - if 'doping' in data: - data['doping'] = np.array(data['doping'])[di] - - if 'stype' in data: - data['stype'] = \ - [l.decode('UTF-8') for l in data['stype']] - - for c in aconversions: - if c in data: - data[c] = np.multiply(data[c], aconversions[c]) - - for c in conversions: - if c in data: - data[c] = np.multiply(data[c], conversions[c]) - - return data - -def boltztrap(filename, quantities=['temperature', 'doping', 'seebeck', - 'conductivity', 'electronic_thermal_conductivity'], doping='n'): - """Loads BoltzTraP data from the tp boltztrap.hdf5 file. - - Includes unit conversion and outputs units (see tp.settings). - - Arguments - --------- - - filename : str - filepath. - - quantites : str or list, optional - values to extract. Accepts boltztrap.hdf5 keys. - Default: temperature, doping, seebeck, conductivity, - electronic_thermal_conductivity. - - doping : str, optional - doping. Default: n. - - Returns - ------- - - dict - extracted values. - """ - - import h5py - - # name conversions and abbreviations - - assert doping in ['n', 'p'], 'doping must be n or p' - - bconversions = settings.boltztrap_conversions() - conversions = settings.conversions() - bnames = settings.to_boltztrap() - tnames = settings.to_tp() - units = settings.units() - dimensions = settings.boltztrap_dimensions() - if isinstance(quantities, str): quantities = quantities.split() - quantities = [bnames[q] if q in bnames else q for q in quantities] - - # add dependent variables - - for d in ['doping', 'temperature']: - if d not in quantities: - for q in quantities: - if q in tnames: - q = tnames[q] - if q in dimensions and \ - (d in dimensions[q] or (d in tnames and tnames[d] in dimensions[q])): - quantities.append(d) - break - - # load data - - with h5py.File(filename, 'r') as f: - data = {'meta': {'doping_type': doping, - 'electronic_source': 'boltztrap', - 'units': {}, - 'dimensions': {}}} - for q in quantities: - assert q in f, '{} unrecognised. Quantity must be in {} or {}.'.format( - q, ', '.join(list(f)[:-1]), list(f)[-1]) - q2 = tnames[q] if q in tnames else q - if q2 in dimensions and 'dtype' in dimensions[q2]: - data[q2] = f[q][doping][()] - dimensions[q2].remove('dtype') - else: - data[q2] = f[q][()] - if q2 in units: - data['meta']['units'][q2] = units[q2] - if q2 in dimensions: - data['meta']['dimensions'][q2] = dimensions[q2] - - for c in bconversions: - if c in data: - data[c] = np.multiply(data[c], bconversions[c]) - - for c in conversions: - if c in data: - data[c] = np.multiply(data[c], conversions[c]) - - return data - -def phono3py(filename, quantities=['kappa', 'temperature']): - """Loads Phono3py data. - - Can also calculate lifetimes, mean free paths and occupations. - Includes unit conversions and outputs units and index order for all - the data (see tp.settings). Also corrects mode_kappa for different - phono3py versions. Also converts the default 6x1 direction matrices - into 3x3 ones for compatability with other codes. - - Arguments - --------- - - filename : str - filepath. - - quantities : str or list, optional - values to extract. Accepts Phono3py keys, lifetime, - mean_free_path and occupation. Default: kappa, temperature. - - Returns - ------- - - dict - output data. - """ - - import h5py - - # name conversions and abbreviations - - pconversions = settings.phono3py_conversions() - conversions = settings.conversions() - pnames = settings.to_phono3py() - tnames = settings.to_tp() - units = settings.units() - dimensions = settings.dimensions() - if isinstance(quantities, str): quantities = quantities.split() - quantities = [pnames[q] if q in pnames else q for q in quantities] - subs = {'dispersion': ['qpoint'], - 'waterfall': ['frequency'], - 'wideband': ['frequency', 'gamma', 'qpoint']} - - # quantities derived from those in the file - derived = {'lifetime': ['gamma'], - 'mean_free_path': ['gamma', 'group_velocity'], - 'occupation': ['frequency']} - - for i in range(len(quantities)): - while True: - if quantities[i] in subs: - quantities.extend(subs[quantities[i]]) - del quantities[i] - else: - break - - for q in derived: - if q in quantities: - for q2 in derived[q]: - if q2 not in quantities: - quantities.append(q2) - - quantities = list(np.ravel(quantities)) - - # add dependent variables - - for d in ['temperature', 'qpoint']: - if d not in quantities: - for q in quantities: - if q in tnames: - q = tnames[q] - if q in dimensions and d in dimensions[q]: - quantities.append(d) - break - - # load and calculate data - - with h5py.File(filename, 'r') as f: - data = {'meta': {'kappa_source': 'phono3py', - 'units': {}, - 'dimensions': {}}} - for q in quantities: - q2 = tnames[q] if q in tnames else q - if q2 in units: - data['meta']['units'][q2] = units[q2] - if q2 in dimensions: - data['meta']['dimensions'][q2] = dimensions[q2] - if q in derived: - continue - qs = [*list(f), *list(derived)] - assert q in f, \ - '{} unrecognised. Quantity must be in {} or {}.'.format(q, - ', '.join(qs[:-1]), qs[-1]) - data[q2] = f[q][()] - for i, d in enumerate(dimensions[q2]): - if d == 6: - data[q2] = np.moveaxis(data[q2], i, 0) - data[q2] = [[data[q2][0], data[q2][5], data[q2][4]], - [data[q2][5], data[q2][1], data[q2][3]], - [data[q2][4], data[q2][3], data[q2][2]]] - data[q2] = np.moveaxis(data[q2], 0, i+1) - data[q2] = np.moveaxis(data[q2], 0, i+1) - dimensions[q2][i] = 3 - dimensions[q2].insert(i, 3) - - # check mode_kappa and correct for certain phono3py versions - if 'mode_kappa' in data: - try: - k = round(f['kappa'][()][-1][0], 3) - mk = round(f['mode_kappa'][()][-1][:,:,0].sum(axis=1).sum(), 3) - if k != mk: - raise ValueError('The sum of mode_kappa does not equal kappa.\n ' - 'kappa={:.3f}; sum(mode_kappa)={:.3f}.'.format( - k, mk)) - except ValueError: - mk2 = np.divide(f['mode_kappa'][()], np.prod(f['mesh'][()][:])) - k = round(f['kappa'][()][-1][0], 3) - mk = round(mk2[-1][:,:,0].sum(axis=1).sum(), 3) - if k != mk: - raise ValueError('Mode kappa has been divided by the mesh, but ' - 'the sum of mode_kappa does not equal kappa.\n ' - 'kappa={:.3f}; sum(mode_kappa)={:.3f}.'.format( - k, mk)) - else: - data['mode_kappa'] = np.divide(data['mode_kappa'], - np.prod(f['mesh'][()][:])) - - for c in pconversions: - if c in data: - data[c] = np.multiply(data[c], pconversions[c]) - - if 'lifetime' in quantities or 'mean_free_path' in quantities: - data['lifetime'] = tp.calculate.lifetime(data['gamma'], use_tprc=False) - if 'mean_free_path' in quantities: - data['mean_free_path'] = tp.calculate.mfp(data['gamma'], - data['group_velocity'], - use_tprc=False) - if 'occupation' in quantities: - data['occupation'] = tp.calculate.be_occupation(data['frequency'], - data['temperature'], - use_tprc=False) - - for c in conversions: - if c in data: - data[c] = np.multiply(data[c], conversions[c]) - - return data - -def phonopy_dispersion(filename, xdata=None): - """Loads phonopy dispersion, and can scale the x values. - - Scaling the x values is necessary to plot multiple dispersions on - the same axes. - - Arguments - --------- - - filename : str - filepath. - - xdata : dict, optional - data for the dispersion to scale this to. Should have the - same path, must have the same number of labels. Not - necessary if using tp.plot.phonons.add_multi. Default: None. - - Returns - ------- - - dict - dispersion data. - """ - - import yaml - - pconversions = settings.phonopy_conversions() - conversions = settings.conversions() - - # load data - - with open(filename, 'r') as f: - data = yaml.safe_load(f) - - x = [d['distance'] for d in data['phonon']] - qp = [q['q-position'] for q in data['phonon']] - d2, ticks = get_path(data) - eigs = [[b['frequency'] for b in p['band']] for p in data['phonon']] - - # scale data to other path - - if xdata is not None: - d1 = xdata['tick_position'] - n = 0 - for i, d0 in enumerate(x): - while n <= len(d2) and not (d0 >= d2[n] and d0 <= d2[n+1]): - n += 1 - x[i] = d1[n] + ((d0 - d2[n]) * (d1[n+1] - d1[n]) / \ - (d2[n+1] - d2[n])) - else: - d1 = d2 - - units = tp.settings.units() - dimensions = settings.dimensions() - data2 = {'x': x, - 'qpoint': qp, - 'frequency': eigs, - 'tick_position': d1, - 'tick_label': ticks, - 'meta': - {'phonon_dispersion_source': 'phonopy', - 'units': {'frequency': units['frequency']}, - 'dimensions': {'frequency': dimensions['frequency']}}} - - for c in pconversions: - if c in data2: - data2[c] = np.multiply(data2[c], pconversions[c]) - - for c in conversions: - if c in data2: - data2[c] = np.multiply(data2[c], conversions[c]) - - return data2 - -def phonopy_dos(filename, poscar='POSCAR', atoms=None): - """Loads phonopy DoS and collates data per atom and as a total. - - By default reads atom names from a POSCAR, but can be overridden to - allow for separation of environments. - - Arguments - --------- - - filename : str - path to phonopy projected_dos.dat or similar. - poscar : str, optional - path to POSCAR. Ignored if atoms specified. Default: POSCAR. - atoms : str or array-like, optional - atoms in POSCAR order. Atom names can be repeated, in which - case their contributions are summed. Numbers can indicate - repetition in the manner of a chemical formula, so the - following are all acceptable and equivalent: "Ba 1 Sn 2 O 3", - "Ba Sn Sn O O O", "Ba Sn O 3". Different environments can be - distinguised with different atom names. - Default: read from POSCAR. - - Returns - ------- - - dict - frequency, DoS per atom and total. - """ - - # load data - - data = np.transpose(np.loadtxt(filename)) - pconversions = settings.phonopy_conversions() - conversions = settings.conversions() - units = tp.settings.units() - dimensions = settings.dimensions() - data2 = {'frequency': data[0], - 'meta': {'phonon_dos_source': 'phonopy', - 'units': {'frequency': units['frequency']}, - 'dimensions': {'frequency': dimensions['frequency']}}} - - if atoms is None: - from pymatgen.io.vasp.inputs import Poscar - poscar = Poscar.from_file(poscar, check_for_POTCAR=False, - read_velocities=False).as_dict() - atoms = [p['label'] for p in poscar['structure']['sites']] - elif isinstance(atoms, str): - atoms = atoms.split() - - # combine atoms contributions - - i = 0 - n = 1 - while i < len(atoms): - try: - atoms[i+1] = int(atoms[i+1]) - if atoms[i] in data2: - data2[atoms[i]] += np.sum(data[n:n+atoms[i+1]], axis=0) - else: - data2[atoms[i]] = np.sum(data[n:n+atoms[i+1]], axis=0) - n += atoms[i+1] - i += 2 - except Exception: - if atoms[i] in data2: - data2[atoms[i]] += data[n] - else: - data2[atoms[i]] = data[n] - n += 1 - i += 1 - - data2['total'] = np.sum(data[1:], axis=0) - - for c in pconversions: - if c in data2: - data2[c] = np.multiply(data2[c], pconversions[c]) - - for c in conversions: - if c in data2: - data2[c] = np.multiply(data2[c], conversions[c]) - - return data2 - -def get_path(yamldata): - """Extracts the path from a phonopy yaml. - - Works for the old and new phonopy and sumo yaml files. - - Arguments - --------- - - yamldata : dict - raw phonopy dispersion data (i.e. from yaml.safe_load). - - Returns - ------- - - list - x tick ordinates. - list - x tick labels. - """ - - tickindex = [1] - tickindex.extend(np.cumsum(yamldata['segment_nqpoint'])) - tickpos = [yamldata['phonon'][i-1]['distance'] for i in tickindex] - - try: # old phonopy - ticks = [i[0] for i in yamldata['labels']] - ticks.append(yamldata['labels'][-1][1]) - except: # new phonopy/ sumo - ticks = [yamldata['phonon'][i - 1]['label'] for i in tickindex] - ticks = ['$\mathregular{\Gamma}$' if i == 'G' or 'gamma' in i.lower() else - '$\mathregular{{{}}}$'.format(i.strip('$')) for i in ticks] - - return tickpos, ticks +"""Data loading tools. + +Loads data from codes into a dictionary, with units and array structures +standardised. Also adds a ``meta`` subdictionary, which contains units, +array dimensions and the data source. + +Functions +--------- + + amset + amset_mesh + boltztrap + phono3py + phonopy_dispersion + phonopy_dos + + get_path: + gets high path from phonopy dispersion data. +""" + +import numpy as np +import tp +from tp import settings + +def amset(filename, quantities='all', doping='n'): + """Loads AMSET transport data. + + Includes unit conversion and outputs units (see tp.settings). + Swaps temperature and doping indices so temperature is first, for + consistency with other codes, and mobility is formatted as an array, + like scattering_rates is in the mesh.h5 file. Maintains basic + compatibility with amset 0.1. + + Arguments + --------- + + filename : str + filepath. + + quantites : str or list, optional + values to extract. Accepts AMSET keys and power_factor. + All loads the whole file, power factor can be added if it + is not in the file. Loads dependent properties. + Default: all. + doping : str, optional + doing type (n or p). If there is more than one, defaults to + n, else this is ignored. + + Returns + ------- + + dict + extracted values. + """ + + import json + + # name conversions and abbreviations + + aconversions = settings.amset_conversions() + conversions = settings.conversions() + anames = settings.to_amset() + tnames = settings.to_tp() + units = settings.units() + dimensions = settings.dimensions() + if isinstance(quantities, str): quantities = quantities.split() + quantities = [anames[q] if q in anames else q for q in quantities] + + # quantities derived from those in the file + derived = {'power_factor': ['conductivity', 'seebeck']} + + # add dependent variables + for d in ['doping', 'temperatures']: + if d not in quantities: + for q in quantities: + if q in tnames: + q = tnames[q] + if q in dimensions and \ + (d in dimensions[q] or (d in tnames and tnames[d] in dimensions[q])): + quantities.append(d) + break + for q in derived: + if q in quantities: + for q2 in derived[q]: + if q2 not in quantities: + quantities.append(q2) + + # load data + + with open(filename) as f: + data = json.load(f) + if 'all' in quantities: + if 'power_factor' in quantities: + quantities = [*data.keys(), 'power_factor'] + else: + quantities = list(data.keys()) + + if 'doping' in quantities: + if 'data' in data['doping']: + d = np.array(data['doping']['data']) + else: + d = np.array(data['doping']) + if (d < 0).all(): + doping = 'n' + di = np.where(d < 0)[0] + elif (d > 0).all(): + doping = 'p' + di = np.where(d > 0)[0] + elif doping == 'n': + di = np.where(d < 0)[0] + elif doping == 'p': + di = np.where(d > 0)[0] + + data2 = {'meta': {'doping_type': doping, + 'electronic_source': 'amset', + 'units': {}, + 'dimensions': {}}} + for q in quantities: + if q in derived: + continue + qs = [*list(data), *list(derived)] + assert q in data, \ + '{} unrecognised. Quantity must be in {} or {}.'.format(q, + ', '.join(qs[:-1]), qs[-1]) + q2 = tnames[q] if q in tnames else q + # compatibility with previous version + if isinstance(data[q], dict) and 'data' in data[q]: + data2[q2] = data[q]['data'] + else: + data2[q2] = data[q] + if q2 in dimensions and 'doping' in dimensions[q2]: + # temperature index first for consistency with other codes + # With the latest version of resolve, this is unneccessary + # Should it be removed? + if 'stype' in dimensions[q2]: + for t in data2[q2]: + data2[q2][t] = np.array(data2[q2][t])[di] + if 'temperature' in dimensions[q2]: + data2[q2][t] = np.swapaxes(data2[q2][t],0,1) + else: + data2[q2] = np.array(data2[q2])[di] + if 'temperature' in dimensions[q2]: + data2[q2] = np.swapaxes(data2[q2],0,1) + if q2 in dimensions and 'stype' in dimensions[q2]: + if q2 == 'mobility': + data[q2]['Total'] = data[q2].pop('overall') + if 'stype' not in data2: + data2['stype'] = list(data[q].keys()) + # for consistency with the format in the mesh data + data2[q2] = [data2[q2][l] for l in data2['stype']] + if q2 in units: + data2['meta']['units'][q2] = units[q2] + if q2 in dimensions: + data2['meta']['dimensions'][q2] = dimensions[q2] + + if 'doping' in data2: + data2['doping'] = np.array(data2['doping'])[di] + + for c in aconversions: + if c in data2: + data2[c] = np.multiply(data2[c], float(aconversions[c])) + + if 'power_factor' in quantities: + data2 = tp.calculate.power_factor_fromdict(data2) + + for c in conversions: + if c in data2: + data2[c] = np.multiply(data2[c], float(conversions[c])) + + return data2 + +def amset_mesh(filename, quantities='all', doping='n', spin='avg'): + """Loads AMSET mesh data. + + Can also weight rates. Includes unit conversion and outputs units + (see tp.settings). Swaps temperature and doping indices so + temperature is first, for consistency with other codes. + + Arguments + --------- + + filename : str + filepath. + + quantites : str or list, optional + values to extract. Accepts AMSET keys, without spin + channels, which are dealt with in the spin variable. + Also accepts ibz_weights, the weights of the irreducible + k-points, fd_weights, the weights of the energies wrt the + derivative of the Fermi-Dirac distribution, and + weighted_rates, scattering_rates weighted by fd_weights + and averaged over kpoints. "all" loads all quantities in + the file, which does not include ibz_weights, fd_weights or + weighted_rates. Loads dependent properties. Default: all. + + doping : str, optional + doing type (n or p). If there is more than one, defaults to + n, else this is ignored. + + spin : str, optional + spin. Accepts up, down or avg. If avg and there is only one + spin channel, selects that, else averages both. Default: avg. + + Returns + ------- + + dict + extracted values. + """ + + import h5py + + # name conversions and abbreviations + + aconversions = settings.amset_conversions() + conversions = settings.conversions() + anames = settings.to_amset() + tnames = settings.to_tp() + units = settings.units() + dimensions = settings.dimensions() + if isinstance(quantities, str): quantities = quantities.split() + quantities = [anames[q] if q in anames else q for q in quantities] + + # list of abbriviations and dependent quantites + subs = {'weights': ['ibz_weights', 'fd_weights'], + 'weighted_rates': ['scattering_rates', 'weighted_rates']} + hasspin = ['energies', 'vb_index', 'scattering_rates', 'velocities'] + + l = len(quantities) + i = 0 + while i < l: + if quantities[i] in subs: + quantities.extend(subs[quantities[i]]) + del quantities[i] + l -= 1 + else: + i += 1 + + # add dependent variables + + for d in ['doping', 'ir_kpoints', 'temperatures', 'scattering_labels']: + if d not in quantities: + for q in quantities: + if q in tnames: + q = tnames[q] + if q in dimensions and \ + (d in dimensions[q] or (d in tnames and tnames[d] in dimensions[q])): + quantities.append(d) + break + + # load data + + def resolve_spin(data, q, spin): + """Resolves spin in AMSET. + + Either returns the up or down value, or averages them. + + Arguments + --------- + + data : dict + data dictionary from AMSET. + q : str + quantity to resolve + spin : str + spin to use. Must be up, down or average. + + Returns + ------- + + array + resolved data + """ + + if spin in ['avg', 'average']: + resolved = np.average([data['{}_up'.format(q)][()], + data['{}_down'.format(q)][()]], axis=0) + elif spin in ['up', 'down']: + resolved = data['{}_{}'.format(q, spin)][()] + else: + raise Exception('spin must be up or down or average') + + return resolved + + with h5py.File(filename, 'r') as f: + if 'all' in quantities: + q2 = quantities + quantities = list(f.keys()) + for q in ['ibz_weights', 'fd_weights', 'weighted_rates']: + if q in q2: + quantities.append(q) + if 'doping' in quantities: + d = np.array(f['doping'][()]) + if (d < 0).all(): + doping = 'n' + di = np.where(d < 0)[0] + elif (d > 0).all(): + doping = 'p' + di = np.where(d > 0)[0] + elif doping == 'n': + di = np.where(d < 0)[0] + elif doping == 'p': + di = np.where(d > 0)[0] + + if spin in ['avg', 'average']: + if 'energies_up' in f and 'energies_down' in f: + spin = 'avg' + elif 'energies_up' in f: + spin = 'up' + elif 'energies_down' in f: + spin = 'down' + + data = {'meta': {'doping_type': doping, + 'electronic_source': 'amset', + 'spin': spin, + 'units': {}, + 'dimensions': {}}} + for q in quantities: + q2 = tnames[q] if q in tnames else q + if q in hasspin: + data[q2] = resolve_spin(f, q, spin) + elif q in f: + data[q2] = f[q][()] + elif q not in ['ibz_weights', 'fd_weights', 'weighted_rates']: + raise Exception('{} unrecognised. Quantity must be {}, ' + 'ibz_weights, fd_weights weighted_rates' + ''.format(q, ', '.join(f))) + if q == 'scattering_rates': + data[q2] = [*list(data[q2]), list(np.sum(data[q2], axis=0))] + if q in ['ibz_weights', 'weighted_rates']: + _, data['ibz_weights'] = np.unique(f['ir_to_full_kpoint_mapping'], + return_counts=True) + if q in ['fd_weights', 'weighted_rates']: + e = resolve_spin(f, 'energies', spin) + data['fd_weights'] = -tp.calculate.dfdde(e, f['fermi_levels'], + f['temperatures'], + f['doping'], + amset_order=True) + if q == 'weighted_rates': + from copy import deepcopy + rates = np.array(deepcopy(data['scattering_rates'])) + rates[rates > 1e20] = 1e15 + data['total_weights'] = data['fd_weights'] * data['ibz_weights'] + data['normalised_weights'] = data['total_weights'] / \ + np.sum(data['total_weights'], + axis=(2,3))[:,:,None,None] + data[q2] = rates * data['normalised_weights'] + data[q2] = data[q2].sum(axis=(3,4)) + + for q2 in data: + q = anames[q2] if q2 in anames else q2 + if q2 in dimensions and 'doping' in dimensions[q2]: + # temperature in first index for consistency with other codes + if 'stype' in dimensions[q2]: + if 'temperature' in dimensions[q2]: + data[q2] = np.swapaxes(data[q2],1,2) + data[q2] = np.array(data[q2])[:,:,di] + else: + data[q2] = np.array(data[q2])[:,di] + else: + if 'temperature' in dimensions[q2]: + data[q2] = np.swapaxes(data[q2],0,1) + data[q2] = np.array(data[q2])[:,di] + else: + data[q2] = np.array(data[q2])[di] + if q2 in units: + data['meta']['units'][q2] = units[q2] + if q2 in dimensions: + data['meta']['dimensions'][q2] = dimensions[q2] + + if 'doping' in data: + data['doping'] = np.array(data['doping'])[di] + + if 'stype' in data: + data['stype'] = [l.decode('UTF-8') for l in data['stype']] + data['stype'].append('Total') + + for c in aconversions: + if c in data: + data[c] = np.multiply(data[c], float(aconversions[c])) + + for c in conversions: + if c in data: + data[c] = np.multiply(data[c], float(conversions[c])) + + return data + +def boltztrap(filename, quantities='all', doping='n'): + """Loads BoltzTraP data from the tp boltztrap.hdf5 file. + + Includes unit conversion and outputs units (see tp.settings). + + Arguments + --------- + + filename : str + filepath. + + quantites : str or list, optional + values to extract. Accepts boltztrap.hdf5 keys or all. + Default: all. + + doping : str, optional + doping. Default: n. + + Returns + ------- + + dict + extracted values. + """ + + import h5py + + # name conversions and abbreviations + + assert doping in ['n', 'p'], 'doping must be n or p' + + bconversions = settings.boltztrap_conversions() + conversions = settings.conversions() + bnames = settings.to_boltztrap() + tnames = settings.to_tp() + units = settings.units() + dimensions = settings.boltztrap_dimensions() + if isinstance(quantities, str): quantities = quantities.split() + if 'all' not in quantities: + quantities = [bnames[q] if q in bnames else q for q in quantities] + + # add dependent variables + + for d in ['doping', 'temperature']: + if d not in quantities: + for q in quantities: + if q in tnames: + q = tnames[q] + if q in dimensions and \ + (d in dimensions[q] or (d in tnames and tnames[d] in dimensions[q])): + quantities.append(d) + break + + # load data + + with h5py.File(filename, 'r') as f: + if 'all' in quantities: + quantities = list(f.keys()) + quantities.remove('meta') + data = {'meta': {'doping_type': doping, + 'electronic_source': 'boltztrap', + 'units': {}, + 'dimensions': {}}} + for q in quantities: + assert q in f, '{} unrecognised. Quantity must be in {} or {}.'.format( + q, ', '.join(list(f)[:-1]), list(f)[-1]) + q2 = tnames[q] if q in tnames else q + if q2 in dimensions and 'dtype' in dimensions[q2]: + data[q2] = f[q][doping][()] + dimensions[q2].remove('dtype') + else: + data[q2] = f[q][()] + if q2 in units: + data['meta']['units'][q2] = units[q2] + if q2 in dimensions: + data['meta']['dimensions'][q2] = dimensions[q2] + + for c in bconversions: + if c in data: + data[c] = np.multiply(data[c], float(bconversions[c])) + + for c in conversions: + if c in data: + data[c] = np.multiply(data[c], float(conversions[c])) + + return data + +def phono3py(filename, quantities='all'): + """Loads Phono3py data. + + Can also calculate lifetimes, mean free paths and occupations. + Includes unit conversions and outputs units and index order for all + the data (see tp.settings). Also corrects mode_kappa for different + phono3py versions. Also converts the default 6x1 direction matrices + into 3x3 ones for compatability with other codes. + + Arguments + --------- + + filename : str + filepath. + + quantities : str or list, optional + values to extract. Accepts Phono3py keys, lifetime, + mean_free_path and occupation. 'all' loads all Phono3py + keys, but lifetime etc. must be loaded separately. + Default: all. + + Returns + ------- + + dict + output data. + """ + + import h5py + + # name conversions and abbreviations + + pconversions = settings.phono3py_conversions() + conversions = settings.conversions() + pnames = settings.to_phono3py() + tnames = settings.to_tp() + units = settings.units() + dimensions = settings.dimensions() + if isinstance(quantities, str): quantities = quantities.split() + quantities = [pnames[q] if q in pnames else q for q in quantities] + subs = {'dispersion': ['qpoint'], + 'waterfall': ['frequency'], + 'wideband': ['frequency', 'gamma', 'qpoint']} + + # quantities derived from those in the file + derived = {'lifetime': ['gamma'], + 'mean_free_path': ['gamma', 'group_velocity'], + 'occupation': ['frequency']} + + for i in range(len(quantities)): + while True: + if quantities[i] in subs: + quantities.extend(subs[quantities[i]]) + del quantities[i] + else: + break + + for q in derived: + if q in quantities: + for q2 in derived[q]: + if q2 not in quantities: + quantities.append(q2) + + quantities = list(np.ravel(quantities)) + + # add dependent variables + + for d in ['temperature', 'qpoint']: + if d not in quantities: + for q in quantities: + if q in tnames: + q = tnames[q] + if q in dimensions and d in dimensions[q]: + quantities.append(d) + break + + # load and calculate data + + with h5py.File(filename, 'r') as f: + if 'all' in quantities: + q2 = quantities + quantities = list(f.keys()) + for q in derived: + if q in q2: + quantities.append(q) + data = {'meta': {'kappa_source': 'phono3py', + 'units': {}, + 'dimensions': {}}} + for q in quantities: + q2 = tnames[q] if q in tnames else q + if q2 in units: + data['meta']['units'][q2] = units[q2] + if q2 in dimensions: + data['meta']['dimensions'][q2] = dimensions[q2] + if q in derived: + continue + qs = [*list(f), *list(derived)] + assert q in f, \ + '{} unrecognised. Quantity must be in {} or {}.'.format(q, + ', '.join(qs[:-1]), qs[-1]) + data[q2] = f[q][()] + if q2 in dimensions: + for i, d in enumerate(dimensions[q2]): + if d == 6: + data[q2] = np.moveaxis(data[q2], i, 0) + data[q2] = [[data[q2][0], data[q2][5], data[q2][4]], + [data[q2][5], data[q2][1], data[q2][3]], + [data[q2][4], data[q2][3], data[q2][2]]] + data[q2] = np.moveaxis(data[q2], 0, i+1) + data[q2] = np.moveaxis(data[q2], 0, i+1) + dimensions[q2][i] = 3 + dimensions[q2].insert(i, 3) + + # check mode_kappa and correct for certain phono3py versions + if 'mode_kappa' in data: + try: + k = round(f['kappa'][()][-1][0], 3) + mk = round(f['mode_kappa'][()][-1][:,:,0].sum(axis=1).sum(), 3) + if k != mk: + raise ValueError('The sum of mode_kappa does not equal kappa.\n ' + 'kappa={:.3f}; sum(mode_kappa)={:.3f}.'.format( + k, mk)) + except ValueError: + mk2 = np.divide(f['mode_kappa'][()], np.prod(f['mesh'][()][:])) + k = round(f['kappa'][()][-1][0], 3) + mk = round(mk2[-1][:,:,0].sum(axis=1).sum(), 3) + if k != mk: + raise ValueError('Mode kappa has been divided by the mesh, but ' + 'the sum of mode_kappa does not equal kappa.\n ' + 'kappa={:.3f}; sum(mode_kappa)={:.3f}.'.format( + k, mk)) + else: + data['mode_kappa'] = np.divide(data['mode_kappa'], + np.prod(f['mesh'][()][:])) + + for c in pconversions: + if c in data: + data[c] = np.multiply(data[c], float(pconversions[c])) + + if 'lifetime' in quantities or 'mean_free_path' in quantities: + data['lifetime'] = tp.calculate.lifetime(data['gamma'], use_tprc=False) + if 'mean_free_path' in quantities: + data['mean_free_path'] = tp.calculate.mfp(data['gamma'], + data['group_velocity'], + use_tprc=False) + if 'occupation' in quantities: + data['occupation'] = tp.calculate.be_occupation(data['frequency'], + data['temperature'], + use_tprc=False) + + for c in conversions: + if c in data: + data[c] = np.multiply(data[c], float(conversions[c])) + + return data + +def phonopy_dispersion(filename, xdata=None): + """Loads phonopy dispersion, and can scale the x values. + + Scaling the x values is necessary to plot multiple dispersions on + the same axes. + + Arguments + --------- + + filename : str + filepath. + + xdata : dict, optional + data for the dispersion to scale this to. Should have the + same path, must have the same number of labels. Not + necessary if using tp.plot.phonons.add_multi. Default: None. + + Returns + ------- + + dict + dispersion data. + """ + + import yaml + + pconversions = settings.phonopy_conversions() + conversions = settings.conversions() + + # load data + + with open(filename, 'r') as f: + data = yaml.safe_load(f) + + x = [d['distance'] for d in data['phonon']] + qp = [q['q-position'] for q in data['phonon']] + d2, ticks = get_path(data) + eigs = [[b['frequency'] for b in p['band']] for p in data['phonon']] + + # scale data to other path + + if xdata is not None: + d1 = xdata['tick_position'] + n = 0 + for i, d0 in enumerate(x): + while n <= len(d2) and not (d0 >= d2[n] and d0 <= d2[n+1]): + n += 1 + x[i] = d1[n] + ((d0 - d2[n]) * (d1[n+1] - d1[n]) / \ + (d2[n+1] - d2[n])) + else: + d1 = d2 + + units = tp.settings.units() + dimensions = settings.dimensions() + data2 = {'x': x, + 'qpoint': qp, + 'frequency': eigs, + 'tick_position': d1, + 'tick_label': ticks, + 'meta': + {'phonon_dispersion_source': 'phonopy', + 'units': {'frequency': units['frequency']}, + 'dimensions': {'frequency': dimensions['frequency']}}} + + for c in pconversions: + if c in data2: + data2[c] = np.multiply(data2[c], float(pconversions[c])) + + for c in conversions: + if c in data2: + data2[c] = np.multiply(data2[c], float(conversions[c])) + + return data2 + +def phonopy_dos(filename, poscar='POSCAR', atoms=None): + """Loads phonopy DoS and collates data per atom and as a total. + + By default reads atom names from a POSCAR, but can be overridden to + allow for separation of environments. + + Arguments + --------- + + filename : str + path to phonopy projected_dos.dat or similar. + poscar : str, optional + path to POSCAR. Ignored if atoms specified. Default: POSCAR. + atoms : str or array-like, optional + atoms in POSCAR order. Atom names can be repeated, in which + case their contributions are summed. Numbers can indicate + repetition in the manner of a chemical formula, so the + following are all acceptable and equivalent: "Ba 1 Sn 2 O 3", + "Ba Sn Sn O O O", "Ba Sn O 3". Different environments can be + distinguised with different atom names. + Default: read from POSCAR. + + Returns + ------- + + dict + frequency, DoS per atom and total. + """ + + # load data + + data = np.transpose(np.loadtxt(filename)) + pconversions = settings.phonopy_conversions() + conversions = settings.conversions() + units = tp.settings.units() + dimensions = settings.dimensions() + data2 = {'frequency': data[0], + 'meta': {'phonon_dos_source': 'phonopy', + 'units': {'frequency': units['frequency']}, + 'dimensions': {'frequency': dimensions['frequency']}}} + + if atoms is None: + from pymatgen.io.vasp.inputs import Poscar + poscar = Poscar.from_file(poscar, check_for_POTCAR=False, + read_velocities=False).as_dict() + atoms = [p['label'] for p in poscar['structure']['sites']] + elif isinstance(atoms, str): + atoms = atoms.split() + + # combine atoms contributions + + i = 0 + n = 1 + while i < len(atoms): + try: + atoms[i+1] = int(atoms[i+1]) + if atoms[i] in data2: + data2[atoms[i]] += np.sum(data[n:n+atoms[i+1]], axis=0) + else: + data2[atoms[i]] = np.sum(data[n:n+atoms[i+1]], axis=0) + n += atoms[i+1] + i += 2 + except Exception: + if atoms[i] in data2: + data2[atoms[i]] += data[n] + else: + data2[atoms[i]] = data[n] + n += 1 + i += 1 + + data2['total'] = np.sum(data[1:], axis=0) + + for c in pconversions: + if c in data2: + data2[c] = np.multiply(data2[c], float(pconversions[c])) + + for c in conversions: + if c in data2: + data2[c] = np.multiply(data2[c], float(conversions[c])) + + return data2 + +def get_path(yamldata): + """Extracts the path from a phonopy yaml. + + Works for the old and new phonopy and sumo yaml files. + + Arguments + --------- + + yamldata : dict + raw phonopy dispersion data (i.e. from yaml.safe_load). + + Returns + ------- + + list + x tick ordinates. + list + x tick labels. + """ + + tickindex = [1] + tickindex.extend(np.cumsum(yamldata['segment_nqpoint'])) + tickpos = [yamldata['phonon'][i-1]['distance'] for i in tickindex] + + try: # old phonopy + ticks = [i[0] for i in yamldata['labels']] + ticks.append(yamldata['labels'][-1][1]) + except: # new phonopy/ sumo + ticks = [yamldata['phonon'][i - 1]['label'] for i in tickindex] + ticks = ['$\mathregular{\Gamma}$' if i == 'G' or 'gamma' in i.lower() else + '$\mathregular{{{}}}$'.format(i.strip('$')) for i in ticks] + + return tickpos, ticks diff --git a/tp/data/run.py b/tp/data/run.py index 2994e83..8a3ad5b 100644 --- a/tp/data/run.py +++ b/tp/data/run.py @@ -1,265 +1,271 @@ -"""Code running tools. - -Functions ---------- - - boltztrap -""" - -import numpy as np -import os -import shutil -import tp - -def boltztrap(tmax=1001, tstep=50, tmin=None, doping=np.logspace(18, 21, 17), - ke_mode='boltzmann', vasprun='vasprun.xml', kpoints=None, - relaxation_time=1e-14, lpfac=10, run=True, analyse=True, - output='boltztrap.hdf5', run_dir='.', clean=False, **kwargs): - """Runs BoltzTraP from a VASP density of states (DoS). - - Runs quicker and more robustly than the pymatgen from_files version, - and outputs an hdf5 file. - Note: BoltzTraP can be a fickle friend, so if you're getting errors, - it may be worth reinstalling or trying on a different machine. - - Arguments - --------- - - tmax : float, optional - maximum temperature in K. Default: 1000. - tstep : float, optional - temperature step in K. Default: 50. - tmin : float, optional - minimum temperature in K. This does not reduce how many - temperatures are run in BoltzTraP, only how many are saved - to hdf5. Default: tstep. - doping : array-like, optional - doping concentrations in cm-1. - Default: np.logspace(18, 21, 17). - k_mode : str, optional - method for calculating the electronic thermal conductivity. - Options: - - boltzmann (default): - standard boltztrap method. Madsen and Singh, - Comput. Phys. Commun. 2006, 175, 67. - wiedemann: - Wiedemann-Franz law with constant L = 2.44E-8. - Franz and Wiedemann, Ann. Phys. 1853, 165, 497. - snyder: - Wiedemann-Franz law, with L varying with Seebeck. - Kim et al., APL Mat. 2015, 3, 041506. - - vasprun : str, optional - path to vasprun. Default: vasprun.xml. - kpoints : str, optional - path to KPOINTS file if there are zero-weighted k-points. - Default: KPOINTS. - relaxation_time : float, optional - charge carrier relaxation time. Default: 1e-14. - lpfac : int, optional - DoS interpolation factor. Default: 10. - - run : bool, optional - run BoltzTraP. Default: True. - analyse : bool, optional - analyse BoltzTraP. Default: True. - output : str, optional - output hdf5 filename. Default: boltztrap.hdf5. - run_dir : str, optional - path to run boltztrap in. Default: current directory. - clean : bool, optional - remove boltztrap directory post-run. Default: False. - - kwargs - passed to pymatgen.electronic.structure.boltztrap.BoltztrapRunner. - - Returns - ------- - - None - instead prints to hdf5 (see below). - - hdf5 File Contents - ------------------ - - average_eff_mass : dict - the charge carrier effective mass in units of m_e, taking - into account all bands, as opposed to the single parabolic - band model. - Data is a dictionary with an array each for n and p doping, - of shape (temperatures, concentrations, 3, 3). - conductivity : dict - electric conductivity in S m-1. - Data is a dictionary with an array each for n and p doping, - of shape (temperatures, concentrations, 3, 3). - doping : array-like - carrier concentration in cm-1. Identical to input. - electronic_thermal_conductivity : dict - electronic thermal conductivity in W m-1 K-1. - Data is a dictionary with an array each for n and p doping, - of shape (temperatures, concentrations, 3, 3). - fermi_level : dict - fermi level at different temperatures in units of eV. - Data is a dictionary with an array each for n and p doping, - of shape (temperatures, concentrations). - power_factor : dict - power factor in W m-1 K-2. - Data is a dictionary with an array each for n and p doping, - of shape (temperatures, concentrations, 3, 3). - seebeck : dict - Seebeck coefficient in muV K-1. - Data is a dictionary with an array each for n and p doping, - of shape (temperatures, concentrations, 3, 3). - temperature : numpy array - temperatures in K. - meta : dict - metadata: - - interpolation_factor : int - lpfac. - ke_mode : str - as input. - relaxation_time : float - as input. - soc : bool - spin-orbit coupling calculation. - units : dict - units of each property above. - """ - - import h5py - import os - from pymatgen.electronic_structure.boltztrap \ - import BoltztrapRunner, BoltztrapAnalyzer, BoltztrapError - from pymatgen.io.vasp.outputs import Vasprun - from scipy import constants - - # check inputs - - for name, value in zip(['run', 'analyse', 'clean'], - [ run, analyse, clean]): - assert isinstance(value, bool), '{} must be True or False'.format(name) - - ke_mode = ke_mode.lower() - ke_modes = ['boltzmann', 'wiedemann', 'snyder'] - assert ke_mode in ke_modes, 'ke_mode must be {} or {}.'.format( - ', '.join(ke_modes[:-1]), ke_modes[-1]) - - run_dir = os.path.abspath(run_dir) - - tmax += tstep - tmin = tstep if tmin is None else tmin - temperature = np.arange(tmin, tmax, tstep) - - if run: # run boltztrap from vasprun.xml -> boltztrap directory - doping = np.array(doping) - vr = Vasprun(vasprun, parse_potcar_file=False) - soc = vr.as_dict()['input']['parameters']['LSORBIT'] - try: - bs = vr.get_band_structure(line_mode=False) - nelect = vr.parameters['NELECT'] - btr = BoltztrapRunner(bs, nelect, doping=list(doping), tmax=tmax, - tgrid=tstep, soc=soc, lpfac=lpfac, **kwargs) - print('Running Boltztrap...', end='') - btr_dir = btr.run(path_dir=run_dir) - print('Done.') - except BoltztrapError: - bs = vr.get_band_structure(line_mode=True,kpoints_filename=kpoints) - nelect = vr.parameters['NELECT'] - btr = BoltztrapRunner(bs, nelect, doping=list(doping), tmax=tmax, - tgrid=tstep, soc=soc, lpfac=lpfac, **kwargs) - btr_dir = btr.run(path_dir=run_dir) - print('Done.') - - """ - Detects whether the BoltzTraP build on this computer writes the - doping concentrations correctly, and if it doesn't, writes them. - """ - with open(os.path.join(btr_dir, 'boltztrap.outputtrans'), 'r') as f: - line = f.readlines()[-2] - if len(line) >= 23 and line[:23] == ' Calling FermiIntegrals': - with open(os.path.join(btr_dir, 'boltztrap.outputtrans'),'a') as f: - for i, x in enumerate(np.concatenate((doping, -doping))): - f.write( - 'Doping level number {} n = {} carriers/cm3\n'.format(i, x)) - else: - btr_dir = os.path.join(run_dir, 'boltztrap') - - if analyse: # run boltztrap from boltztrap directory -> hdf5 file - print('Analysing Boltztrap...', end='') - bta = BoltztrapAnalyzer.from_files(btr_dir) - print('Done.') - - data = {'average_eff_mass': {}, - 'conductivity': {}, - 'doping': doping, - 'electronic_thermal_conductivity': {}, - 'power_factor': {}, - 'seebeck': {}, - 'temperature': temperature, - 'meta': - {'units': {'average_eff_mass': 'm_e', - 'conductivity': 'S m-1', - 'doping': 'cm-1', - 'electronic_thermal_conductivity': 'W m-1 K-1', - 'fermi_level': 'eV', - 'power_factor': 'W m-1 K-2', - 'seebeck': 'muV K-1', - 'temperature': 'K'}, - 'interpolation_factor': lpfac, - 'ke_mode': ke_mode, - 'relaxation_time': relaxation_time, - 'soc': soc}} - - # load data - - print('Calculating transport...', end='') - c = bta._cond_doping - dp = bta.doping - e = constants.e - f = bta.mu_doping - k = bta._kappa_doping - me = constants.m_e - s = bta._seebeck_doping - - # calculate transport properties - - for d in ['n', 'p']: - c[d] = np.array([c[d][t] for t in temperature]) - dp[d] = np.array(dp[d]) - k[d] = np.array([k[d][t] for t in temperature]) - f[d] = np.array([f[d][t] for t in temperature]) - s[d] = np.array([s[d][t] for t in temperature]) - - data['average_eff_mass'][d] = np.linalg.inv(c[d]) \ - * dp[d][None, :, None, None] \ - * 1e6 * e ** 2 / me - data['conductivity'][d] = np.multiply(c[d], relaxation_time) - data['seebeck'][d] = np.multiply(s[d], 1e6) - data['power_factor'][d] = tp.calculate.power_factor( - data['conductivity'][d], - data['seebeck'][d], - use_tprc=False) - if ke_mode == 'boltztrap': - data['electronic_thermal_conductivity'][d] = \ - k[d] * relaxation_time \ - - data['power_factor'][d] * temperature[:,None,None,None] - else: - if ke_mode == 'wiedemann': - L = 2.44E-8 - else: - L = (1.5 + np.exp(-np.abs(data['seebeck'][d])/116)) * 1e-8 - data['electronic_thermal_conductivity'][d] = \ - L * data['conductivity'][d] * temperature[:,None,None,None] - - data['fermi_level'] = f - print('Done.') - - tp.data.save.hdf5(data, output) - - if clean: - shutil.rmtree(btr_dir) - os.remove(os.path.join(run_dir, 'boltztrap.out')) - - return +"""Code running tools. + +Functions +--------- + + boltztrap +""" + +import numpy as np +import shutil +import tp + +def boltztrap(tmax=1001, tstep=50, tmin=None, doping=np.logspace(18, 21, 17), + ke_mode='boltzmann', vasprun='vasprun.xml', kpoints=None, + relaxation_time=1e-14, lpfac=10, run=True, analyse=True, + output='boltztrap.hdf5', run_dir='.', clean=False, **kwargs): + """Runs BoltzTraP from a VASP density of states (DoS). + + Wrapper for pymatgen.electronic_structure.boltztrap but runs faster than + using the built in from_files method and outputs an hdf5 file. + Note: BoltzTraP can be a fickle friend, so if you're getting errors, + it may be worth reinstalling or trying on a different machine. + + Arguments + --------- + + tmax : float, optional + maximum temperature in K. Default: 1000. + tstep : float, optional + temperature step in K. Default: 50. + tmin : float, optional + minimum temperature in K. This does not reduce how many + temperatures are run in BoltzTraP, only how many are saved + to hdf5. Default: tstep. + doping : array-like, optional + doping concentrations in cm-1. + Default: np.logspace(18, 21, 17). + k_mode : str, optional + method for calculating the electronic thermal conductivity. + Options: + + boltzmann (default): + standard boltztrap method. Madsen and Singh, + Comput. Phys. Commun. 2006, 175, 67. + wiedemann: + Wiedemann-Franz law with constant L = 2.44E-8. + Franz and Wiedemann, Ann. Phys. 1853, 165, 497. + snyder: + Wiedemann-Franz law, with L varying with Seebeck. + Kim et al., APL Mat. 2015, 3, 041506. + + vasprun : str, optional + path to vasprun. Default: vasprun.xml. + kpoints : str, optional + path to KPOINTS file if there are zero-weighted k-points. + Default: KPOINTS. + relaxation_time : float, optional + charge carrier relaxation time. Default: 1e-14. + lpfac : int, optional + DoS interpolation factor. Default: 10. + + run : bool, optional + run BoltzTraP. Default: True. + analyse : bool, optional + analyse BoltzTraP. Default: True. + output : str, optional + output hdf5 filename. Default: boltztrap.hdf5. + run_dir : str, optional + path to run boltztrap in. Default: current directory. + clean : bool, optional + remove boltztrap directory post-run. Default: False. + + kwargs + passed to pymatgen.electronic.structure.boltztrap.BoltztrapRunner. + + Returns + ------- + + None + instead prints to hdf5 (see below). + + hdf5 File Contents + ------------------ + + average_eff_mass : dict + the charge carrier effective mass in units of m_e, taking + into account all bands, as opposed to the single parabolic + band model. + Data is a dictionary with an array each for n and p doping, + of shape (temperatures, concentrations, 3, 3). + conductivity : dict + electric conductivity in S m-1. + Data is a dictionary with an array each for n and p doping, + of shape (temperatures, concentrations, 3, 3). + doping : array-like + carrier concentration in cm-1. Identical to input. + electronic_thermal_conductivity : dict + electronic thermal conductivity in W m-1 K-1. + Data is a dictionary with an array each for n and p doping, + of shape (temperatures, concentrations, 3, 3). + fermi_level : dict + fermi level at different temperatures in units of eV. + Data is a dictionary with an array each for n and p doping, + of shape (temperatures, concentrations). + power_factor : dict + power factor in W m-1 K-2. + Data is a dictionary with an array each for n and p doping, + of shape (temperatures, concentrations, 3, 3). + seebeck : dict + Seebeck coefficient in muV K-1. + Data is a dictionary with an array each for n and p doping, + of shape (temperatures, concentrations, 3, 3). + temperature : numpy array + temperatures in K. + meta : dict + metadata: + + interpolation_factor : int + lpfac. + ke_mode : str + as input. + relaxation_time : float + as input. + soc : bool + spin-orbit coupling calculation. + units : dict + units of each property above. + """ + + import os + from pymatgen.electronic_structure.boltztrap \ + import BoltztrapRunner, BoltztrapAnalyzer, BoltztrapError + from pymatgen.io.vasp.outputs import Vasprun + from scipy import constants + + # check inputs + + for name, value in zip(['run', 'analyse', 'clean'], + [ run, analyse, clean]): + assert isinstance(value, bool), '{} must be True or False'.format(name) + + ke_mode = ke_mode.lower() + ke_modes = ['boltzmann', 'wiedemann', 'snyder'] + assert ke_mode in ke_modes, 'ke_mode must be {} or {}.'.format( + ', '.join(ke_modes[:-1]), ke_modes[-1]) + + run_dir = os.path.abspath(run_dir) + + tmax += tstep + tmin = tstep if tmin is None else tmin + temperature = np.arange(tmin, tmax, tstep) + + if run: # run boltztrap from vasprun.xml -> boltztrap directory + doping = np.array(doping) + vr = Vasprun(vasprun, parse_potcar_file=False) + soc = vr.as_dict()['input']['parameters']['LSORBIT'] + try: + bs = vr.get_band_structure(line_mode=False) + nelect = vr.parameters['NELECT'] + btr = BoltztrapRunner(bs, nelect, doping=list(doping), tmax=tmax, + tgrid=tstep, soc=soc, lpfac=lpfac, **kwargs) + print('Running Boltztrap...', end='') + btr_dir = btr.run(path_dir=run_dir) + print('Done.') + except BoltztrapError: + bs = vr.get_band_structure(line_mode=True,kpoints_filename=kpoints) + nelect = vr.parameters['NELECT'] + btr = BoltztrapRunner(bs, nelect, doping=list(doping), tmax=tmax, + tgrid=tstep, soc=soc, lpfac=lpfac, **kwargs) + btr_dir = btr.run(path_dir=run_dir) + print('Done.') + + """ + Detects whether the BoltzTraP build on this computer writes the + doping concentrations correctly, and if it doesn't, writes them. + """ + with open(os.path.join(btr_dir, 'boltztrap.outputtrans'), 'r') as f: + line = f.readlines()[-2] + if len(line) >= 23 and line[:23] == ' Calling FermiIntegrals': + with open(os.path.join(btr_dir, 'boltztrap.outputtrans'),'a') as f: + for i, x in enumerate(np.concatenate((doping, -doping))): + f.write( + 'Doping level number {} n = {} carriers/cm3\n'.format(i, x)) + else: + btr_dir = os.path.join(run_dir, 'boltztrap') + + if analyse: # run boltztrap from boltztrap directory -> hdf5 file + print('Analysing Boltztrap...', end='') + bta = BoltztrapAnalyzer.from_files(btr_dir) + print('Done.') + + data = {'average_eff_mass': {}, + 'conductivity': {}, + 'doping': doping, + 'electronic_thermal_conductivity': {}, + 'power_factor': {}, + 'seebeck': {}, + 'temperature': temperature, + 'meta': + {'units': {'average_eff_mass': 'm_e', + 'conductivity': 'S m-1', + 'doping': 'cm-1', + 'electronic_thermal_conductivity': 'W m-1 K-1', + 'fermi_level': 'eV', + 'power_factor': 'W m-1 K-2', + 'seebeck': 'muV K-1', + 'temperature': 'K'}, + 'dimensions': {'average_eff_mass': ['temperature', 'doping', 3, 3], + 'conductivity': ['temperature', 'doping', 3, 3], + 'doping': ['doping'], + 'electronic_thermal_conductivity': ['temperature', 'doping', 3, 3], + 'fermi_level': ['temperature', 'doping'], + 'power_factor': ['temperature', 'doping', 3, 3], + 'seebeck': ['temperature', 'doping', 3, 3], + 'temperature': ['temperature']}, + 'interpolation_factor': lpfac, + 'ke_mode': ke_mode, + 'relaxation_time': relaxation_time, + 'soc': soc}} + + # load data + + print('Calculating transport...', end='') + c = bta._cond_doping + dp = bta.doping + e = constants.e + f = bta.mu_doping + k = bta._kappa_doping + me = constants.m_e + s = bta._seebeck_doping + + # calculate transport properties + + for d in ['n', 'p']: + c[d] = np.array([c[d][t] for t in temperature]) + dp[d] = np.array(dp[d]) + k[d] = np.array([k[d][t] for t in temperature]) + f[d] = np.array([f[d][t] for t in temperature]) + s[d] = np.array([s[d][t] for t in temperature]) + + data['average_eff_mass'][d] = np.linalg.inv(c[d]) \ + * dp[d][None, :, None, None] \ + * 1e6 * e ** 2 / me + data['conductivity'][d] = np.multiply(c[d], relaxation_time) + data['seebeck'][d] = np.multiply(s[d], 1e6) + data['power_factor'][d] = tp.calculate.power_factor( + data['conductivity'][d], + data['seebeck'][d], + use_tprc=False) + if ke_mode == 'boltztrap': + data['electronic_thermal_conductivity'][d] = \ + k[d] * relaxation_time \ + - data['power_factor'][d] * temperature[:,None,None,None] + else: + if ke_mode == 'wiedemann': + L = 2.44E-8 + else: + L = (1.5 + np.exp(-np.abs(data['seebeck'][d])/116)) * 1e-8 + data['electronic_thermal_conductivity'][d] = \ + L * data['conductivity'][d] * temperature[:,None,None,None] + + data['fermi_level'] = f + print('Done.') + + tp.data.save.hdf5(data, output) + + if clean: + shutil.rmtree(btr_dir) + os.remove(os.path.join(run_dir, 'boltztrap.out')) + + return diff --git a/tp/data/save.py b/tp/data/save.py index 8b1672e..6380042 100644 --- a/tp/data/save.py +++ b/tp/data/save.py @@ -1,421 +1,429 @@ -"""Utilities to save data - -Functions: - phono3py: save calculated properties to hdf5. - zt: save zt to hdf5 and highlights to yaml. - kappa_target: save kappa to hdf5. - cumkappa: save cumkappa to text. - - hdf5: save nested dictionaries to hdf5 (up to depth 3). - prompt: prompt before overwriting input -""" - -import h5py -import numpy as np -from scipy.interpolate import interp1d, interp2d -from sys import exit -import tp -import yaml - -def phono3py(filename, quantities, output='tp-phono3py', force=False): - """Save calculated properties to hdf5. - - Also saves dependent properties (temperature etc.) and metadata. - - Arguments - --------- - - filename : str - filepath. - quantities : str or list - values to save. Accepts any phonop3y properties, but only - lifetime, mean_free_path and/ or occupation are recommended. - - output : str, optional - output filename (no extension). Default: tp-phono3py. - force : bool, optional - force overwrite input file. Default: False. - - Returns - ------- - - none - instead writes to hdf5. - """ - - if not force: - prompt(filename, '{}.hdf5'.format(output)) - hdf5(tp.data.load.phono3py(filename, quantities), '{}.hdf5'.format(output)) - - return - -def zt(efile, kfile=None, direction='avg', doping='n', tinterp=None, - dinterp=None, kind='linear', output='tp-zt', force=False): - """Save ZT to hdf5 and highlights to yaml. - - Also saves temperature and doping and metadata. - - Arguments - --------- - - efile : str - electronic data filepath. - - kfile : str - phononic data filepath. - direction : str, optional - crystal direction, accepts x-z/ a-c or average/ avg. - Default: average. - doping : str, optional - doping type for BoltzTraP. Must be n or p. Default: n. - - tinterp : int, optional - density of interpolation for temperature. None turns it off. - Default: 200. - dinterp : int, optional - density of interpolation for doping. None turns it off. - Default: 200. - kind : str, optional - interpolation kind. Default: linear. - - output : str, optional - output filename (no extension). Default: tp-zt. - force : bool, optional - force overwrite input file. Default: False. - - Returns - ------- - - none - instead writes to hdf5, yaml and stdout. - """ - - if not force: - for f in [efile, kfile]: - prompt(f, ['{}.hdf5'.format(output), '{}.yaml'.format(output)]) - - try: - edata = tp.data.load.amset(efile) - except UnicodeDecodeError: - edata = tp.data.load.boltztrap(efile, doping=doping) - - equants = ['conductivity', 'seebeck', 'electronic_thermal_conductivity'] - ltc = 'lattice_thermal_conductivity' - edata = tp.data.resolve.resolve(edata, equants, direction=direction) - - if kfile is not None: - kdata = tp.data.load.phono3py(kfile) - kdata = tp.data.resolve.resolve(kdata, ltc, direction=direction) - edata, kdata = tp.calculate.interpolate(edata, kdata, 'temperature', - equants, ltc, kind='cubic') - edata[ltc] = kdata[ltc] - edata['meta']['kappa_source'] = kdata['meta']['kappa_source'] - else: # if lattice thermal conductivity not supplied, set to 1 W m-1 K-1 - edata[ltc] = np.ones(len(edata['temperature'])) - edata['meta']['kappa_source'] = 'Set to 1 W m^-1 K^-1' - edata = tp.calculate.zt_fromdict(edata) - - ztdata = {'meta': {**edata['meta'], - 'original_temperature': np.array( - edata['temperature']).tolist(), - 'original_doping': np.array( - edata['doping']).tolist()}} - # interpolation of zt (if applicable) - if tinterp is not None or dinterp is not None: - if tinterp is None: - ztdata['temperature'] = np.array(edata['temperature']).tolist() - else: - ztdata['temperature'] = np.linspace(edata['temperature'][0], - edata['temperature'][-1], - tinterp).tolist() - if dinterp is None: - ztdata['doping'] = np.array(edata['doping']).tolist() - else: - ztdata['doping'] = np.geomspace(edata['doping'][0], - edata['doping'][-1], - dinterp).tolist() - - ztinterp = interp2d(edata['doping'], edata['temperature'], edata['zt'], - kind=kind) - ztdata['zt'] = ztinterp(ztdata['doping'], - ztdata['temperature']).tolist() - else: - ztdata['zt'] = np.array(edata['zt']).tolist() - ztdata['temperature'] = np.array(edata['temperature']).tolist() - ztdata['doping'] = np.array(edata['doping']).tolist() - - hdf5(ztdata, '{}.hdf5'.format(output)) - - # highlights - ydata = {'meta': ztdata['meta'], - 'max': {}} - - # max zt and corresponding temperature and doping - maxindex = np.where(np.round(ztdata['zt'], 10) \ - == np.round(np.amax(ztdata['zt']), 10)) - ydata['max']['zt'] = ztdata['zt'][maxindex[0][0]][maxindex[1][0]] - ydata['max']['temperature'] = ztdata['temperature'][maxindex[0][0]] - ydata['max']['doping'] = ztdata['doping'][maxindex[1][0]] - - # max zt per temperature and corresponding doping - maxindices = [(i, np.where(np.round(zt, 10) \ - == np.round(np.amax(zt),10))[0][0]) \ - for i, zt in enumerate(ztdata['zt'])] - ydata['zt'] = [ztdata['zt'][i][j] for i, j in maxindices] - ydata['temperature'] = ztdata['temperature'] - ydata['doping'] = [ztdata['doping'][i] for _, i in maxindices] - - with open('{}.yaml'.format(output), 'w') as f: - yaml.dump(ydata, f, default_flow_style=False) - - print('Max ZT in the {} direction of {:.2f} at {:.0f} K, {:.2e} carriers cm^-3'.format( - direction, - ydata['max']['zt'], - ydata['max']['temperature'], - ydata['max']['doping'])) - - return - -def kappa_target(filename, zt=2, direction='avg', doping='n', tinterp=None, - dinterp=None, kind='linear', output='tp-kappa-target', - force=False): - """Save target kappa_l to hdf5. - - Also saves temperature and doping and metadata. - - Arguments - --------- - - filename : str - data filepath. - - zt : float, optional - target ZT. Default: 2. - direction : str, optional - crystal direction, accepts x-z/ a-c or average/ avg. - Default: average. - doping : str, optional - doping type for BoltzTraP. Must be n or p. Default: n. - - tinterp : int, optional - density of interpolation for temperature. None turns it off. - Default: 200. - dinterp : int, optional - density of interpolation for doping. None turns it off. - Default: 200. - kind : str, optional - interpolation kind. Default: linear. - - output : str, optional - output filename (no extension). Default: tp-kappa-target. - force : bool, optional - force overwrite input file. Default: False. - - Returns - ------- - - none - instead writes to hdf5. - """ - - if not force: - prompt(filename, '{}.hdf5'.format(output)) - - try: - data = tp.data.load.amset(filename) - except UnicodeDecodeError: - data = tp.data.load.boltztrap(filename, doping=doping) - data = tp.data.resolve.resolve(data, ['conductivity', 'seebeck', - 'electronic_thermal_conductivity'], - direction=direction) - data['zt'] = zt - - data = tp.calculate.kl_fromdict(data) - - kdata = {'meta': {**data['meta'], - 'original_temperature': data['temperature'], - 'original_doping': data['doping']}} - # interpolation of kl (if applicable) - if tinterp is not None or dinterp is not None: - if tinterp is None: - kdata['temperature'] = data['temperature'] - else: - kdata['temperature'] = np.linspace(data['temperature'][0], - data['temperature'][-1], - tinterp) - if dinterp is None: - kdata['doping'] = data['doping'] - else: - kdata['doping'] = np.geomspace(data['doping'][0], - data['doping'][-1], dinterp) - - kinterp = interp2d(data['doping'], data['temperature'], - data['electronic_thermal_conductivity'], kind=kind) - kdata['lattice_thermal_conductivity'] = kinterp(kdata['doping'], - kdata['temperature']) - else: - kdata['lattice_thermal_conductivity'] = \ - data['lattice_thermal_conductivity'] - kdata['temperature'] = data['temperature'] - kdata['doping'] = data['doping'] - - hdf5(kdata, '{}.hdf5'.format(output)) - - return - -def cumkappa(filename, mfp=False, temperature=300, direction='avg', - output='tp-cumkappa', extension='dat', force=False): - """Saves cumulated lattice thermal conductivity against frequency or mfp. - - Saves in normal units and percent to a dat file. - - Arguments - --------- - - filename : str - data filepath - - mfp : bool, optional - calculate against mean free path not frequency. Default: False. - temperature : float or int, optional - temperature in K. Default: 300. - direction : str, optional - crystal direction, accepts x-z/ a-c or average/ avg. - Default: average. - - output : str, optional - output filename (no extension). Default: tp-kappa-target. - extension : str or list, optional - output filetype. Must be dat and/ or csv. Default: dat. - force : bool, optional - force overwrite input file. Default: False. - - Returns - ------- - - none - instead writes to dat. - """ - - if isinstance(extension, str): - extension = [extension] - csv, dat = False, False - for e in extension: - if e == 'csv': - if not csv: - csv = True - else: - print('Ignoring duplicate extension csv.') - elif e == 'dat': - if not dat: - dat = True - else: - print('Ignoring duplicate extension dat.') - else: - raise Exception('Extension must be dat and/ or csv.') - - quantity = 'mean_free_path' if mfp else 'frequency' - data = tp.data.load.phono3py(filename, ['mode_kappa', quantity]) - data = tp.data.resolve.resolve(data, ['mode_kappa', quantity], - temperature=temperature, direction=direction) - k = np.ravel(data['mode_kappa']) - q = np.ravel(data[quantity]) - q, k = tp.calculate.cumulate(q, k) - p = k / np.nanmax(k) * 100 - - units = tp.settings.units() - header = '{}({}) cum_kappa_{d}({}) cum_kappa_{d}(%)'.format(quantity, - units[quantity], units['mode_kappa'], d=direction) - if csv: - np.savetxt('{}.csv'.format(output), np.transpose([q, k, p]), - header=header, delimiter=',') - if dat: - np.savetxt('{}.dat'.format(output), np.transpose([q, k, p]), - header=header, delimiter=' ') - - return - -def hdf5(data, output): - """Saves to hdf5. - - Aims to make saving nested dictionaries easy, works for 3 layers. - - Arguments - --------- - - data: dict - data to save. - output : str - output filename. - - Returns - ------- - - None - instead writes to file. - """ - - with h5py.File(output, 'w') as f: - for key in data.keys(): - if isinstance(data[key], dict): - group = f.create_group(key) - for k in data[key].keys(): - if isinstance(data[key][k], dict): - group2 = group.create_group(k) - for k2 in data[key][k].keys(): - if isinstance(data[key][k][k2], list) and \ - len(data[key][k][k2]) != 0 and \ - isinstance(data[key][k][k2][0], str): - ds = group2.create_dataset(k2, (len(data[key][k][k2]),), - dtype=h5py.string_dtype()) - ds = data[key][k][k2] - else: - group2[k2] = data[key][k][k2] - else: - group[k] = data[key][k] - else: - f.create_dataset(key, np.shape(data[key]), data=data[key]) - - return - -def prompt(filename, output): - """Prompts before overwrite. - - Arguments - --------- - - filename : str - input filename. - output : str or list - output filename(s). - - Returns - ------- - - none - """ - - if isinstance(output, str): - output = [output] - if filename in output: - tries = 3 - while True: - print('Warning: this will overwrite {}. Continue?'.format(filename)) - cont = input('[y/n]').lower() - if cont in ['y', 'ye', 'yes']: - print('Continuing...') - break - elif cont in ['n', 'no']: - print('Aborting!') - exit() - else: - tries -= 1 - if tries == 2: - print('Invalid response. 2 tries remain.') - elif tries == 1: - print('Invalid response. 1 try remains.') - else: - print('Invalid response. Aborting!') - exit() - - return +"""Utilities to save data + +Functions +--------- + + phono3py: + save calculated properties to hdf5. + zt: + save zt to hdf5 and highlights to yaml. + kappa_target: + save kappa to hdf5. + cumkappa: + save cumkappa to text. + + hdf5: + save nested dictionaries to hdf5 (up to depth 3). + prompt: + prompt before overwriting input +""" + +import h5py +import numpy as np +from scipy.interpolate import interp2d +from sys import exit +import tp +import yaml + +def phono3py(filename, quantities, output='tp-phono3py', force=False): + """Save calculated properties to hdf5. + + Also saves dependent properties (temperature etc.) and metadata. + + Arguments + --------- + + filename : str + filepath. + quantities : str or list + values to save. Accepts any phonop3y properties, but only + lifetime, mean_free_path and/ or occupation are recommended. + + output : str, optional + output filename (no extension). Default: tp-phono3py. + force : bool, optional + force overwrite input file. Default: False. + + Returns + ------- + + none + instead writes to hdf5. + """ + + if not force: + prompt(filename, '{}.hdf5'.format(output)) + hdf5(tp.data.load.phono3py(filename, quantities), '{}.hdf5'.format(output)) + + return + +def zt(efile, kfile=None, direction='avg', doping='n', tinterp=None, + dinterp=None, kind='linear', output='tp-zt', force=False): + """Save ZT to hdf5 and highlights to yaml. + + Also saves temperature and doping and metadata. + + Arguments + --------- + + efile : str + electronic data filepath. + + kfile : str + phononic data filepath. + direction : str, optional + crystal direction, accepts x-z/ a-c or average/ avg. + Default: average. + doping : str, optional + doping type for BoltzTraP. Must be n or p. Default: n. + + tinterp : int, optional + density of interpolation for temperature. None turns it off. + Default: 200. + dinterp : int, optional + density of interpolation for doping. None turns it off. + Default: 200. + kind : str, optional + interpolation kind. Default: linear. + + output : str, optional + output filename (no extension). Default: tp-zt. + force : bool, optional + force overwrite input file. Default: False. + + Returns + ------- + + none + instead writes to hdf5, yaml and stdout. + """ + + if not force: + for f in [efile, kfile]: + prompt(f, ['{}.hdf5'.format(output), '{}.yaml'.format(output)]) + + try: + edata = tp.data.load.amset(efile) + except UnicodeDecodeError: + edata = tp.data.load.boltztrap(efile, doping=doping) + + equants = ['conductivity', 'seebeck', 'electronic_thermal_conductivity'] + ltc = 'lattice_thermal_conductivity' + edata = tp.data.utilities.resolve(edata, equants, direction=direction) + + if kfile is not None: + kdata = tp.data.load.phono3py(kfile) + kdata = tp.data.utilities.resolve(kdata, ltc, direction=direction) + edata, kdata = tp.calculate.interpolate(edata, kdata, 'temperature', + equants, ltc, kind='cubic') + edata[ltc] = kdata[ltc] + edata['meta']['kappa_source'] = kdata['meta']['kappa_source'] + else: # if lattice thermal conductivity not supplied, set to 1 W m-1 K-1 + edata[ltc] = np.ones(len(edata['temperature'])) + edata['meta']['kappa_source'] = 'Set to 1 W m^-1 K^-1' + edata = tp.calculate.zt_fromdict(edata) + + ztdata = {'meta': {**edata['meta'], + 'original_temperature': np.array( + edata['temperature']).tolist(), + 'original_doping': np.array( + edata['doping']).tolist()}} + # interpolation of zt (if applicable) + if tinterp is not None or dinterp is not None: + if tinterp is None: + ztdata['temperature'] = np.array(edata['temperature']).tolist() + else: + ztdata['temperature'] = np.linspace(edata['temperature'][0], + edata['temperature'][-1], + tinterp).tolist() + if dinterp is None: + ztdata['doping'] = np.array(edata['doping']).tolist() + else: + ztdata['doping'] = np.geomspace(edata['doping'][0], + edata['doping'][-1], + dinterp).tolist() + + ztinterp = interp2d(edata['doping'], edata['temperature'], edata['zt'], + kind=kind) + ztdata['zt'] = ztinterp(ztdata['doping'], + ztdata['temperature']).tolist() + else: + ztdata['zt'] = np.array(edata['zt']).tolist() + ztdata['temperature'] = np.array(edata['temperature']).tolist() + ztdata['doping'] = np.array(edata['doping']).tolist() + + hdf5(ztdata, '{}.hdf5'.format(output)) + + # highlights + ydata = {'meta': ztdata['meta'], + 'max': {}} + + # max zt and corresponding temperature and doping + maxindex = np.where(np.round(ztdata['zt'], 10) \ + == np.round(np.amax(ztdata['zt']), 10)) + ydata['max']['zt'] = ztdata['zt'][maxindex[0][0]][maxindex[1][0]] + ydata['max']['temperature'] = ztdata['temperature'][maxindex[0][0]] + ydata['max']['doping'] = ztdata['doping'][maxindex[1][0]] + + # max zt per temperature and corresponding doping + maxindices = [(i, np.where(np.round(zt, 10) \ + == np.round(np.amax(zt),10))[0][0]) \ + for i, zt in enumerate(ztdata['zt'])] + ydata['zt'] = [ztdata['zt'][i][j] for i, j in maxindices] + ydata['temperature'] = ztdata['temperature'] + ydata['doping'] = [ztdata['doping'][i] for _, i in maxindices] + + with open('{}.yaml'.format(output), 'w') as f: + yaml.dump(ydata, f, default_flow_style=False) + + print('Max ZT in the {} direction of {:.2f} at {:.0f} K, {:.2e} carriers cm^-3'.format( + direction, + ydata['max']['zt'], + ydata['max']['temperature'], + ydata['max']['doping'])) + + return + +def kappa_target(filename, zt=2, direction='avg', doping='n', tinterp=None, + dinterp=None, kind='linear', output='tp-kappa-target', + force=False): + """Save target kappa_l to hdf5. + + Also saves temperature and doping and metadata. + + Arguments + --------- + + filename : str + data filepath. + + zt : float, optional + target ZT. Default: 2. + direction : str, optional + crystal direction, accepts x-z/ a-c or average/ avg. + Default: average. + doping : str, optional + doping type for BoltzTraP. Must be n or p. Default: n. + + tinterp : int, optional + density of interpolation for temperature. None turns it off. + Default: 200. + dinterp : int, optional + density of interpolation for doping. None turns it off. + Default: 200. + kind : str, optional + interpolation kind. Default: linear. + + output : str, optional + output filename (no extension). Default: tp-kappa-target. + force : bool, optional + force overwrite input file. Default: False. + + Returns + ------- + + none + instead writes to hdf5. + """ + + if not force: + prompt(filename, '{}.hdf5'.format(output)) + + try: + data = tp.data.load.amset(filename) + except UnicodeDecodeError: + data = tp.data.load.boltztrap(filename, doping=doping) + data = tp.data.utilities.resolve(data, ['conductivity', 'seebeck', + 'electronic_thermal_conductivity'], + direction=direction) + data['zt'] = zt + + data = tp.calculate.kl_fromdict(data) + + kdata = {'meta': {**data['meta'], + 'original_temperature': data['temperature'], + 'original_doping': data['doping']}} + # interpolation of kl (if applicable) + if tinterp is not None or dinterp is not None: + if tinterp is None: + kdata['temperature'] = data['temperature'] + else: + kdata['temperature'] = np.linspace(data['temperature'][0], + data['temperature'][-1], + tinterp) + if dinterp is None: + kdata['doping'] = data['doping'] + else: + kdata['doping'] = np.geomspace(data['doping'][0], + data['doping'][-1], dinterp) + + kinterp = interp2d(data['doping'], data['temperature'], + data['electronic_thermal_conductivity'], kind=kind) + kdata['lattice_thermal_conductivity'] = kinterp(kdata['doping'], + kdata['temperature']) + else: + kdata['lattice_thermal_conductivity'] = \ + data['lattice_thermal_conductivity'] + kdata['temperature'] = data['temperature'] + kdata['doping'] = data['doping'] + + hdf5(kdata, '{}.hdf5'.format(output)) + + return + +def cumkappa(filename, mfp=False, temperature=300, direction='avg', + output='tp-cumkappa', extension='dat', force=False): + """Saves cumulated lattice thermal conductivity against frequency or mfp. + + Saves in normal units and percent to a dat file. + + Arguments + --------- + + filename : str + data filepath + + mfp : bool, optional + calculate against mean free path not frequency. Default: False. + temperature : float or int, optional + temperature in K. Default: 300. + direction : str, optional + crystal direction, accepts x-z/ a-c or average/ avg. + Default: average. + + output : str, optional + output filename (no extension). Default: tp-kappa-target. + extension : str or list, optional + output filetype. Must be dat and/ or csv. Default: dat. + force : bool, optional + force overwrite input file. Default: False. + + Returns + ------- + + none + instead writes to dat. + """ + + if isinstance(extension, str): + extension = [extension] + csv, dat = False, False + for e in extension: + if e == 'csv': + if not csv: + csv = True + else: + print('Ignoring duplicate extension csv.') + elif e == 'dat': + if not dat: + dat = True + else: + print('Ignoring duplicate extension dat.') + else: + raise Exception('Extension must be dat and/ or csv.') + + quantity = 'mean_free_path' if mfp else 'frequency' + data = tp.data.load.phono3py(filename, ['mode_kappa', quantity]) + data = tp.data.utilities.resolve(data, ['mode_kappa', quantity], + temperature=temperature, direction=direction) + k = np.ravel(data['mode_kappa']) + q = np.ravel(data[quantity]) + q, k = tp.calculate.cumulate(q, k) + p = k / np.nanmax(k) * 100 + + units = tp.settings.units() + header = '{}({}) cum_kappa_{d}({}) cum_kappa_{d}(%)'.format(quantity, + units[quantity], units['mode_kappa'], d=direction) + if csv: + np.savetxt('{}.csv'.format(output), np.transpose([q, k, p]), + header=header, delimiter=',') + if dat: + np.savetxt('{}.dat'.format(output), np.transpose([q, k, p]), + header=header, delimiter=' ') + + return + +def hdf5(data, output): + """Saves to hdf5. + + Aims to make saving nested dictionaries easy, works for 3 layers. + + Arguments + --------- + + data : dict + data to save. + output : str + output filename. + + Returns + ------- + + None + instead writes to file. + """ + + with h5py.File(output, 'w') as f: + for key in data.keys(): + if isinstance(data[key], dict): + group = f.create_group(key) + for k in data[key].keys(): + if isinstance(data[key][k], dict): + group2 = group.create_group(k) + for k2 in data[key][k].keys(): + if isinstance(data[key][k][k2], list) and \ + len(data[key][k][k2]) != 0 and \ + isinstance(data[key][k][k2][0], str): + ds = group2.create_dataset(k2, (len(data[key][k][k2]),), + dtype=h5py.string_dtype()) + ds = data[key][k][k2] + else: + group2[k2] = data[key][k][k2] + else: + group[k] = data[key][k] + else: + f.create_dataset(key, np.shape(data[key]), data=data[key]) + + return + +def prompt(filename, output): + """Prompts before overwrite. + + Arguments + --------- + + filename : str + input filename. + output : str or list + output filename(s). + + Returns + ------- + + none + """ + + if isinstance(output, str): + output = [output] + if filename in output: + tries = 3 + while True: + print('Warning: this will overwrite {}. Continue?'.format(filename)) + cont = input('[y/n]').lower() + if cont in ['y', 'ye', 'yes']: + print('Continuing...') + break + elif cont in ['n', 'no']: + print('Aborting!') + exit() + else: + tries -= 1 + if tries == 2: + print('Invalid response. 2 tries remain.') + elif tries == 1: + print('Invalid response. 1 try remains.') + else: + print('Invalid response. Aborting!') + exit() + + return diff --git a/tp/data/resolve.py b/tp/data/utilities.py similarity index 60% rename from tp/data/resolve.py rename to tp/data/utilities.py index e7e1999..d2f034f 100644 --- a/tp/data/resolve.py +++ b/tp/data/utilities.py @@ -1,154 +1,233 @@ -"""Resolves quantities by temperature and/ or direction. - -Reads variables and selects specific conditions. Requires -['meta']['dimensions'] subdictionaries provided by tp load modules. - -Functions ---------- - - resolve -""" - -import numpy as np -import warnings -from copy import deepcopy - -def resolve(data, quantities, **kwargs): - """Selects particular values of arbitrary quantities. - - Requires the meta/dimensions dictionaries found in later versions - of tp. Currently cannot accept dictionary keys (e.g. dtype='n') if - they are not in the 0th index. - - Arguments - --------- - - data : dict - data with meta/dimensions dictionaries and quantities. - quantities : array-like or str - quantities to resolve - - kwargs - dimesions to resolve. Rounds to nearest available value. - Common options include: - - direction - direction to resolve, accepts x-z/, a-c, - average/ avg or normal/ norm. - dtype - n or p - stype - codes from amset, e.g. IMP, or overall - doping - concentration, not to be confused with dtype - temperature - - Returns - ------- - - dict - resolved data. - """ - - data = deepcopy(data) # sever the link to enable the original data to be reused - if 'meta' not in data or 'dimensions' not in data['meta']: - raise Exception('data must have a meta subdictionary with a ' - 'dimensions subdictionary.') - if isinstance(quantities, str): - quantities = quantities.split() - direction = {'a': 0, 'b': 1, 'c': 2, - 'x': 0, 'y': 1, 'z': 2} - - # make sure dictionaries are dealt with first - keys, vals = [], [] - for key, val in kwargs.items(): - if isinstance(val, str) and key != 'direction': - keys.insert(0, key) - vals.insert(0, val) - else: - keys.append(key) - vals.append(val) - - for q in quantities: - if q not in data['meta']['dimensions']: - warnings.warn('{} not in dimensions. Skipping.'.format(q)) - continue - for key, val in zip(keys, vals): - if val is None: - continue - if key != 'direction': - if key not in data and key not in ['dtype', 'stype']: - warnings.warn('{} not in data. Skipping.'.format(key)) - continue - if key not in data['meta']['dimensions'][q]: - continue - if isinstance(val, str): - data['meta'][key] = val - for i, d in enumerate(data['meta']['dimensions'][q]): - if d == key: - if i == 0: - del data['meta']['dimensions'][q][i] - data[q] = data[q][val] - data['meta'][key] = val - break - else: - warnings.warn('Does not currently work ' - 'unless strings are in ' - 'the 0th index.') - break - elif isinstance(val, (int, float, list, np.ndarray)): - if isinstance(val, (int, float)): - index = np.abs(np.subtract(data[key], val)).argmin() - else: - index = np.sqrt(np.sum(np.square( - np.subtract(data[key], val)), axis=1)).argmin() - data['meta'][key] = data[key][index] - for i, d in enumerate(data['meta']['dimensions'][q]): - if d == key: - del data['meta']['dimensions'][q][i] - data[q] = np.moveaxis(data[q], i, 0) - data[q] = data[q][index] - data['meta'][key] = data[key][index] - break - else: # if key == 'direction': - while True: - for i, d in enumerate(data['meta']['dimensions'][q]): - if d in [3, 6]: - del data['meta']['dimensions'][q][i] - data[q] = np.moveaxis(data[q], i, 0) - if val in direction: - data[q] = data[q][direction[val]] - elif val in ['avg', 'average']: - if len(data['meta']['dimensions'][q]) > i and \ - data['meta']['dimensions'][q][i] == 3: - # if this is a 3x3 array - del data['meta']['dimensions'][q][i] - data[q] = np.moveaxis(data[q], i+1, 1) - data[q] = np.average([data[q][0][0], - data[q][1][1], - data[q][2][2]], - axis=0) - else: - # if this is a 3x1 or 6x1 array - data[q] = np.average(data[q][:3], axis=0) - elif val in ['norm', 'normal']: - if data['meta']['dimensions'][q][i] == 3: - # if this is a 3x3 array - del data['meta']['dimensions'][q][i] - data[q] = np.moveaxis(data[q], i+1, 1) - data[q] = np.square(data[q][0][0]) \ - + np.square(data[q][1][1]) \ - + np.square(data[q][2][2]) - data[q] = np.sqrt(data[q]) - else: - # if this is a 3x1 or 6x1 array - data[q] = np.square(data[q][0]) \ - + np.square(data[q][1]) \ - + np.square(data[q][2]) - data[q] = np.sqrt(data[q]) - data['meta'][key] = val - break - else: - break - - return data +"""Resolves quantities by temperature and/ or direction. + +Reads variables and selects specific conditions. Requires +['meta']['dimensions'] subdictionaries provided by tp load modules. + +Functions +--------- + + merge: + merge data from multiple files. + resolve: + selects data based on dependent variables. +""" + +import numpy as np +import warnings +from copy import deepcopy + +def merge(data, dependent): + """Merges data dictionaries with shared dependent variables. + + Particularly with amset in mind, to relieve memory constraints. + Currently works for one dependent variable, so looping will often + be required. An output in the form [ab,cd] would require three + merges: a to b, c to d and ab to cd (or a to c etc.). + + Arguments + --------- + + data : list of dicts + data to merge. Requires tp metadata and dependent variable. + dependent : string + dependent variable. + + Returns + ------- + + dict + merged data. + """ + depi = [list(range(len(data[0][dependent])))] + data2 = {dependent: data[0][dependent], + 'meta': data[0]['meta']} + for d in data[1:]: + depi.append([d[dependent].index(d2) for d2 in d[dependent]\ + if d2 not in data[0][dependent]]) + data2[dependent].extend(np.array(d[dependent])[depi[-1]]) + + for key in data[0].keys(): + if key in [dependent, 'meta']: + continue + else: + present = True + for d in data[1:]: + if key not in d.keys(): + present = False + break + if present and dependent in data[0]['meta']['dimensions'][key]: + axis = data[0]['meta']['dimensions'][key].index(dependent) + for d in data: + d[key] = np.swapaxes(d[key], axis, 0) + data2[key] = np.concatenate([np.array(data[i][key])[depi[i]] for i in range(len(data))], axis=0) + for d in data: + d[key] = np.swapaxes(d[key], 0, axis) + elif key not in data2 and key in data[0]: + data2[key] = data[0][key] + + return data2 + +def resolve(data, quantities, **kwargs): + """Selects particular values of arbitrary quantities. + + Requires the meta/dimensions dictionaries found in later versions + of tp. Currently cannot accept dictionary keys (e.g. dtype='n') if + they are not in the 0th index. + + Arguments + --------- + + data : dict + data with meta/dimensions dictionaries and quantities. + quantities : array-like or str + quantities to resolve + + kwargs + dimesions to resolve. Rounds to nearest available value. + Common options include: + + direction + direction to resolve, accepts x-z/, a-c, + average/ avg/ mean/ arithmetic/ arith, or + norm/ normal or harmonic/ harm. + dtype + n or p. + stype + codes from amset, e.g. IMP, or overall. + doping + concentration, not to be confused with dtype. + temperature + temperature. + + Returns + ------- + + dict + resolved data. + """ + + data = deepcopy(data) # sever the link to enable the original data to be reused + if 'meta' not in data or 'dimensions' not in data['meta']: + raise Exception('data must have a meta subdictionary with a ' + 'dimensions subdictionary.') + if isinstance(quantities, str): + quantities = quantities.split() + direction = {'a': 0, 'b': 1, 'c': 2, + 'x': 0, 'y': 1, 'z': 2} + + # make sure dictionaries are dealt with first + keys, vals = [], [] + for key, val in kwargs.items(): + if isinstance(val, str) and key != 'direction': + keys.insert(0, key) + vals.insert(0, val) + else: + keys.append(key) + vals.append(val) + + for q in quantities: + if q not in data['meta']['dimensions']: + warnings.warn('{} not in dimensions. Skipping.'.format(q)) + continue + for key, val in zip(keys, vals): + if val is None: + continue + if key != 'direction': + if key not in data and key not in ['dtype', 'stype']: + warnings.warn('{} not in data. Skipping.'.format(key)) + continue + if key not in data['meta']['dimensions'][q]: + continue + if isinstance(val, str): + data['meta'][key] = val + for i, d in enumerate(data['meta']['dimensions'][q]): + if d == key: + if i == 0: + del data['meta']['dimensions'][q][i] + if key in data and val in data[key]: + pos = data[key].index(val) + data[q] = data[q][pos] + else: + data[q] = data[q][val] + data['meta'][key] = val + break + else: + warnings.warn('Does not currently work ' + 'unless strings are in ' + 'the 0th index.') + break + elif isinstance(val, (int, float, list, np.ndarray)): + if isinstance(val, (int, float)): + index = np.abs(np.subtract(data[key], val)).argmin() + else: + index = np.sqrt(np.sum(np.square( + np.subtract(data[key], val)), axis=1)).argmin() + data['meta'][key] = data[key][index] + for i, d in enumerate(data['meta']['dimensions'][q]): + if d == key: + del data['meta']['dimensions'][q][i] + data[q] = np.moveaxis(data[q], i, 0) + data[q] = data[q][index] + data['meta'][key] = data[key][index] + break + else: # if key == 'direction': + while True: + for i, d in enumerate(data['meta']['dimensions'][q]): + if d in [3, 6]: + del data['meta']['dimensions'][q][i] + data[q] = np.moveaxis(data[q], i, 0) + if val in direction: + data[q] = data[q][direction[val]] + elif val in ['mean', 'arithmetic', 'arith', 'average', 'avg']: + if len(data['meta']['dimensions'][q]) > i and \ + data['meta']['dimensions'][q][i] == 3: + # if this is a 3x3 array + del data['meta']['dimensions'][q][i] + data[q] = np.moveaxis(data[q], i+1, 1) + data[q] = np.average([data[q][0][0], + data[q][1][1], + data[q][2][2]], + axis=0) + else: + # if this is a 3x1 or 6x1 array + data[q] = np.average(data[q][:3], axis=0) + data['meta'][key] = 'arithmetic mean' + elif val in ['norm', 'normal']: + if len(data['meta']['dimensions'][q]) > i and \ + data['meta']['dimensions'][q][i] == 3: + # if this is a 3x3 array + del data['meta']['dimensions'][q][i] + data[q] = np.moveaxis(data[q], i+1, 1) + data[q] = np.square(data[q][0][0]) \ + + np.square(data[q][1][1]) \ + + np.square(data[q][2][2]) + data[q] = np.sqrt(data[q]) + else: + # if this is a 3x1 or 6x1 array + data[q] = np.square(data[q][0]) \ + + np.square(data[q][1]) \ + + np.square(data[q][2]) + data[q] = np.sqrt(data[q]) + data['meta'][key] = 'norm' + elif val in ['harmonic', 'harm']: + if len(data['meta']['dimensions'][q]) > i and \ + data['meta']['dimensions'][q][i] == 3: + # if this is a 3x3 array + del data['meta']['dimensions'][q][i] + data[q] = np.moveaxis(data[q], i+1, 1) + data[q] = 1/np.average([1/data[q][0][0], + 1/data[q][1][1], + 1/data[q][2][2]], + axis=0) + else: + # if this is a 3x1 or 6x1 array + data[q] = 1/np.average([1/data[q][0], + 1/data[q][1], + 1/data[q][2]], + axis=0) + data['meta'][key] = 'harmonic mean' + break + else: + break + + return data diff --git a/tp/plot/README.rst b/tp/plot/README.rst index b4a0f07..524b425 100644 --- a/tp/plot/README.rst +++ b/tp/plot/README.rst @@ -1,136 +1,153 @@ -Please see the `examples`_. - -.. _examples: https://github.com/smtg-ucl/ThermoPlotter/tree/master/examples - -All plotting functions can read in defaults from ``~/.config/tprc.yaml`` -to enable consistent customisation. A template ``tprc.yaml`` is -available in the top directory. - -------------- -``colour.py`` -------------- - -Contains colourmap generators: - -* ``linear``: a linear colourmap between a max and min colour. -* ``uniform`` and ``elbow``: colourmaps where the highlight colour is - part way through the map. ``uniform`` calculates the midpoint relative - to the end points for a more uniform plot, while in ``elbow`` the - position can be chosen. -* ``highlight``: adds a highlight colour to an existing colourmap. - may be useful in ``tp.plot.frequency.add_waterfall`` or - ``tp.plot.phonons``. -* ``skelton``: Jonathan Skelton's rainbowy colourmap from his waterfall - plots. He has lots of useful stuff in `Phono3py-Power-Tools`_. - -.. _Phono3py-Power-Tools: https://github.com/skelton-group/Phono3py-Power-Tools - ----------------- -``frequency.py`` ----------------- - -Plots frequency on the x-axis (mostly). -Written in such a way as to allow plotting several quantities on the -same axes, as information can often be gleaned from the interaction of -several of these plots. - -.. tip:: - - Use the ``scale`` argument in ``add_dos`` and ``add_cum_kappa`` to - scale them to the axes scale and limits when plotting with other - quantities. - -.. tip:: - - Use the ``invert`` argument to invert the axes to plot alongside a - phonon dispersion from ``phonons.py``. - -* ``add_dos``: adds a phonon density of states (DoS). -* ``add_cum_kappa``: adds a cumulative lattice thermal conductivity vs - frequency plot. -* ``add_waterfall``: adds a scatter plot of a third-order phonon - property against frequency, broken down per mode per q-point. Also - supports alternate x-axis quantities. -* ``add_projected_waterfall``: like ``add_waterfall``, but with a second - (or third) third-order phonon quantity projected on the colour axis. -* ``format_waterfall``: formats the axes for waterfall plots. - -.. tip:: - If you run ``format_waterfall`` then ``add_dos`` and then - ``add_waterfall``, the waterfall will be overlayed on top of the DoS - so the waterfall colours remain clear. - --------------- -``heatmap.py`` --------------- - -Plots heatmaps. - -* ``add_heatmap``: The base function, which wraps around - ``matplotlib.pyplot.pcolormesh``, but with extra functionality - including avoiding data being accidentally cropped, setting the axes - limits within the function so colourmaps can be renormalised, - automated colourbar extension and integration of ``tp.plot.colours`` - colourmaps so a single or pair of ``#RRGGBB`` colours can be used as - the colour argument. -* ``add_ztmap``: Reads ZT data, or reads raw electronic transport data - and lattice thermal conductivity data and calculates ZT (in which case - the data is written to ``hdf5``), and plots against temperature and - carrier concentration. -* ``add_kappa_target``: reads electronic transport data and plots the - lattice thermal conductivity required to reach a specified ZT. - Envisioned as a screening step before expensive phonon calculations. - --------------- -``phonons.py`` --------------- - -Plots phonon dispersions and variations thereof. For those that require -third-order phonon quantities, the keyword ``dispersion`` can be used -instead of ``qpoint`` in ``tp.data.load``. Some functions are there for -completeness and should probably not be used. Heed Uncle Ben. - -* ``add_dispersion``: The classic. Phonon frequencies along a - high-symmetry path. -* ``add_multi``: Loops over ``add_dispersion``. Great for convergence, - rescales x-data to match each other. -* ``add_alt_dispersion``: Replaces frequency with a third-order phonon - quantity. -* ``add_projected_dispersion``: projects a third-order phonon quantity - onto the colour axis of a standard dispersion. -* ``add_alt_projected_dispersion``: Third-order phonon quantities on - the y and colour axes. -* ``add_wideband``: Frequencies are lorentzian-broadened with imaginary - self-energy to visualise scattering.\ :sup:`1` Has its own keyword - in ``tp.data.load``: ``wideband``. - ----------------- -``utilities.py`` ----------------- - -Functions which assist in plotting. - -* ``colour_scale``: Attempts to optimise the colour scale for - third-order phonon properties. Optimised for larger q-point meshes. -* ``scale_to_axis``: Scales data to an axis. -* ``set_locators``: A one-liner for setting up locators for both axes, - with a ``dos`` argument to get rid of labels from an inverted - ``tp.plot.frequency`` plot alongside a ``tp.plot.phonons`` plot. - ---------- -Reference ---------- - -.. code-block:: bibtex - - @article{Maradudin1962, - title={Scattering of neutrons by an anharmonic crystal}, - author={Maradudin, AA and Fein, AE}, - journal={Physical Review}, - volume={128}, - number={6}, - pages={2589}, - year={1962}, - publisher={APS} - } - +Please see the `examples`_. + +.. _examples: https://github.com/smtg-ucl/ThermoPlotter/tree/master/examples + +All plotting functions can read in defaults from ``~/.config/tprc.yaml`` +to enable consistent customisation. A template ``tprc.yaml`` is +available in the top directory, and example ``06-package-customisation`` +explains how it might be used. + +------------- +``colour.py`` +------------- + +Contains colourmap generators. Other than skelton, they accept `named +colours`_, ``'#RRGGBB'`` and ``[r, g, b, a]``. + +* ``linear``: a linear colourmap between a max and min colour. +* ``uniform`` and ``elbow``: colourmaps where the highlight colour is + part way through the map. ``uniform`` calculates the midpoint relative + to the endpoints for a more uniform plot, while in ``elbow`` the + position can be chosen. +* ``highlight``: adds a highlight colour to an existing colourmap. + may be useful in ``tp.plot.frequency.add_waterfall`` or + ``tp.plot.phonons``. +* ``skelton``: Jonathan Skelton's rainbowy colourmap from his waterfall + plots. He has lots of useful stuff in `Phono3py-Power-Tools`_. + +.. _Phono3py-Power-Tools: https://github.com/skelton-group/Phono3py-Power-Tools +.. _named colours: https://matplotlib.org/stable/gallery/color/named_colors.html + +---------------- +``frequency.py`` +---------------- + +Plots frequency on the x-axis (mostly). +Written in such a way as to allow plotting several quantities on the +same axes, as information can often be gleaned from the interaction of +several of these plots. + +.. tip:: + + Use the ``scale`` argument in ``add_dos`` and ``add_cum_kappa`` to + scale them to the axes scale and limits when plotting with other + quantities. + +.. tip:: + + Use the ``invert`` argument to invert the axes to plot alongside a + phonon dispersion from ``phonons.py``. + +* ``add_dos``: adds a phonon density of states (DoS). Can also add + Gaussian smearing. +* ``add_cum_kappa``: adds a cumulative lattice thermal conductivity vs + frequency plot. +* ``add_waterfall``: adds a scatter plot of a third-order phonon + property against frequency, broken down per mode per q-point. Also + supports alternate x-axis quantities. +* ``add_projected_waterfall``: like ``add_waterfall``, but with a second + (or third) third-order phonon quantity projected on the colour axis. +* ``add_density``: like ``add_waterfall``, exept a density map of the + points rather than relying on tranparency effects. +* ``format_waterfall``: formats the axes for waterfall plots. + +.. tip:: + If you run ``format_waterfall`` then ``add_dos`` and then + ``add_waterfall``, the waterfall will be overlayed on top of the DoS + so the waterfall colours remain clear. + +------ +mfp.py +------ + +Contains ``add_cum_kappa``, cumulative lattice thermal conductivity +against mean free path. + +-------------- +``heatmap.py`` +-------------- + +Plots heatmaps. + +* ``add_heatmap``: The base function, which wraps around + ``matplotlib.pyplot.pcolormesh``, but with extra functionality + including avoiding data being accidentally cropped, setting the axes + limits within the function so colourmaps can be renormalised, + automated colourbar extension and integration of ``tp.plot.colours`` + colourmaps so a single highlight colour or highlight, min and max + colours, or a dictionary with min, mid and max keys can be used as + the colour argument to generate a ``uniform`` colourmap. +* ``add_kappa_target``: reads electronic transport data and plots the + lattice thermal conductivity required to reach a specified ZT. + Envisioned as a screening step before expensive phonon calculations. +* ``add_ztmap``: Reads ZT data, or reads raw electronic transport data + and lattice thermal conductivity data and calculates ZT, and plots + against temperature and carrier concentration. +* ``add_pfmap``: Like ``add_ztmap``, but for power factor. +* ``add_ztdiff``: Plots the difference between two ZTs to compare which + is better under a range of conditions. +* ``add_pfdiff``: Like ``add_ztdiff``, but for power factor. + +-------------- +``phonons.py`` +-------------- + +Plots phonon dispersions and variations thereof. For those that require +third-order phonon quantities, the keyword ``dispersion`` can be used +instead of ``qpoint`` in ``tp.data.load``. Some functions are there for +completeness and should probably not be used. Heed Uncle Ben. + +* ``add_dispersion``: The classic. Phonon frequencies along a + high-symmetry path. +* ``add_multi``: Loops over ``add_dispersion``. Great for convergence, + rescales x-data to match each other. +* ``add_alt_dispersion``: Replaces frequency with a third-order phonon + quantity. +* ``add_projected_dispersion``: projects a third-order phonon quantity + onto the colour axis of a standard dispersion. +* ``add_alt_projected_dispersion``: Third-order phonon quantities on + the y and colour axes. +* ``add_wideband``: Frequencies are lorentzian-broadened with imaginary + self-energy to visualise scattering.\ :sup:`1` Has its own keyword + in ``tp.data.load``: ``wideband``. + +---------------- +``utilities.py`` +---------------- + +Functions which assist in plotting. + +* ``colour_scale``: Attempts to optimise the colour scale for + third-order phonon properties. Optimised for larger q-point meshes. +* ``scale_to_axis``: Scales data to an axis. +* ``set_locators``: A one-liner for setting up locators for both axes, + with a ``dos`` argument to get rid of labels from an inverted + ``tp.plot.frequency`` plot alongside a ``tp.plot.phonons`` plot. + +--------- +Reference +--------- + +.. code-block:: bibtex + + @article{Maradudin1962, + title={Scattering of neutrons by an anharmonic crystal}, + author={Maradudin, AA and Fein, AE}, + journal={Physical Review}, + volume={128}, + number={6}, + pages={2589}, + year={1962}, + publisher={APS} + } + diff --git a/tp/plot/__init__.py b/tp/plot/__init__.py index 48fc041..bb8b825 100644 --- a/tp/plot/__init__.py +++ b/tp/plot/__init__.py @@ -1,23 +1,23 @@ -"""Plotting tools. - -The main tools are called ``add_`` something, which take a set of axes -and data dictionaries as inputs, amoung other things; these are -accompanied by ancillary scripts including formatting scripts and a -module of colourmap generators. - -Modules -------- - - colour - colourmap generators and colour converters. - frequency - plots frequency on the x-axis. - heatmap - generic heatmap plotter and specific wrappers. - phonons - plots q-points on the x axis. - utilities - ancillary scripts. -""" - -from . import colour, frequency, heatmap, mfp, phonons, utilities +"""Plotting tools. + +The main tools are called ``add_`` something, which take a set of axes +and data dictionaries as inputs, amoung other things; these are +accompanied by ancillary scripts including formatting scripts and a +module of colourmap generators. + +Modules +------- + + colour + colourmap generators and colour converters. + frequency + plots frequency on the x-axis. + heatmap + generic heatmap plotter and specific wrappers. + phonons + plots q-points on the x axis. + utilities + ancillary scripts. +""" + +from . import colour, frequency, heatmap, mfp, phonons, utilities diff --git a/tp/plot/colour.py b/tp/plot/colour.py index 3237c80..4d219e7 100644 --- a/tp/plot/colour.py +++ b/tp/plot/colour.py @@ -1,286 +1,256 @@ -"""Colour scheme and colourmap generators. - -Functions ---------- - - linear: - linear between two colours. - uniform: - bigradient colourmap for higher contrast. - elbow: - like uniform, except one can chose the midpoint location. - highlight: - takes an existing map and highlights specific entries. - skelton: - rainbowy discreet colourmap. - - - hsb2rgb: - colour converter. - rgb2array: - colour converter. -""" - -from wsgiref.simple_server import WSGIRequestHandler -from matplotlib.colors import ListedColormap -import matplotlib as mpl -import matplotlib.pyplot as plt -import matplotlib.ticker as ticker -import numpy as np -from scipy.interpolate import interp1d - -def linear(cmax, cmin='#ffffff', alpha=1., density=512): - """Generates single-gradient colour maps. - - Arguments - --------- - - cmax : str - colour at maximum. - - cmin : str, optional - colour at minimum. Default: #ffffff. - alpha : float, optional - colour alpha (from 0-1). Default: 1.0. - - density : int - number of colours to output. Default: 512. - - Returns - ------- - - colourmap - colourmap. - """ - - cmin2 = rgb2array(cmin, alpha) - cmax2 = rgb2array(cmax, alpha) - colours = np.abs(np.linspace(cmin2, cmax2, density)) - - return ListedColormap(colours) - -def uniform(cmid, cmin='#ffffff', cmax='#333333', alpha=1., - density=512): - """Generates bigradient colourmaps. - - Adjusts mid colour position to keep the overall gradient even. - - Arguments - --------- - - cmid : str - colour at midpoint. - - cmin : str, optional. - colour at minimum. Default: #ffffff. - cmax : str, optional - colour at maximum. Default: #333333. - alpha : float, optional - colour alpha (from 0-1). Default: 1.0. - - density : int, optional - number of colours to output. Default: 512. - - Returns - ------- - - colormap - colourmap. - """ - - cmin2 = np.array(rgb2array(cmin, alpha)) - cmid2 = np.array(rgb2array(cmid, alpha)) - cmax2 = np.array(rgb2array(cmax, alpha)) - cnorm = (cmid2[:3] - cmin2[:3]) / (cmax2[:3] - cmin2[:3]) - # pythagoras - midpoint = np.sqrt((cnorm[0]**2 + cnorm[1]**2 + cnorm[2]**2)/3) - x = [0, midpoint, 1] - y = [cmin2, cmid2, cmax2] - colours = [] - x2 = np.linspace(0, 1, density) - c = interp1d(x, y, 'linear', axis=0) - colour = np.abs(c(x2)) - - return ListedColormap(colour) - -def elbow(cmid, cmin='#ffffff', cmax='#000000', midpoint=0.7, alpha=1., - density=512): - """Generates bigradient colourmaps. - - Allows for full customisation of colours and midpoint location. - - Arguments - --------- - - cmid : str - colour at midpoint. - - cmin : str, optional. - colour at minimum. Default: #ffffff. - cmax : str, optional - colour at maximum. Default: #000000. - midpoint : float, optional - midpoint position (from 0-1). Default: 0.7. - alpha : float, optional - colour alpha (from 0-1). Default: 1.0. - - density : int, optional - number of colours to output. Default: 512. - - Returns - ------- - - colormap - colourmap. - """ - - x = [0, midpoint, 1] - cmin2 = rgb2array(cmin, alpha) - cmid2 = rgb2array(cmid, alpha) - cmax2 = rgb2array(cmax, alpha) - y = [cmin2, cmid2, cmax2] - x2 = np.linspace(0, 1, density) - c = interp1d(x, y, 'linear', axis=0) - colour = np.abs(c(x2)) - - return ListedColormap(colour) - -def highlight(cmap, colour, position=[0], density=512): - """Highlights values in a colourmap. - - Arguments - --------- - - cmap : colormap - colourmap to edit - colour : str or array-like - colours. - position : int or array-like, optional - position of the colours within density. Default: 0. - density : int, optional - number of colours. Default: 512 - - Returns - ------- - - colormap - highlighted colourmap. - """ - - if type(colour) == str: colour = [colour] - if type(position) == int: position = [position] - colours = list(cmap(np.linspace(0, 1, density))) - for n in range(len(position)): - colours[n] = colour[n] - - return ListedColormap(colours) - - -def skelton(density=512, alpha=1.): - """Generates Jonathan Skelton's rainbowy colourmap. - - Arguments - --------- - - density : int, optional - number of colours. Default: 512. - alpha : float, optional - alpha (from 0-1). Default: 1. - - Returns - ------- - - colourmap - colourmap. - """ - - increment = 150. / (density - 1) - c = [hsb2rgb((240. + i * increment) % 360., 1., 1., alpha) for i in range(density)] - - return ListedColormap(c) - -def hsb2rgb(h, s, b, alpha=1): - """Converts hsb to an rgba colour array. - - Arguments - --------- - - h : float - hue. - s : float - saturation. - b : float - brightness. - - alpha : float, optional - colour alpha (from 0-1). Default: 1. - - Returns - ------- - - list - rgba. - """ - - import math - - tempC = s * b - tempMin = b - tempC - - tempHPrime = h / 60.0 - tempX = tempC * (1.0 - math.fabs((tempHPrime % 2.0) - 1.0)) - - r, g, b = 0.0, 0.0, 0.0 - - if tempHPrime < 1.0: - r = tempC - g = tempX - b = 0 - elif tempHPrime < 2.0: - r = tempX - g = tempC - b = 0 - elif tempHPrime < 3.0: - r = 0 - g = tempC - b = tempX - elif tempHPrime < 4.0: - r = 0 - g = tempX - b = tempC - elif tempHPrime < 5.0: - r = tempX - g = 0 - b = tempC - else: - r = tempC - g = 0 - b = tempX - - return [r + tempMin, g + tempMin, b + tempMin, alpha] - -def rgb2array(colour, alpha=1.): - """Converts #RRGGBB string to rgba array. - - Arguments - --------- - - colour : str - #RRGGBB colour string - - alpha : float, optional - colour alpha (from 0-1). Default: 1.0. - - Returns - ------- - - list - rgba. - """ - - colour2 = [1, 1, 1, alpha] - colour = colour.strip('#') - for n in range(0,3): - colour2[n] = int(colour[2*n:2*n+2], 16) / 255 - - return colour2 +"""Colour scheme and colourmap generators. + +Functions +--------- + + linear: + linear between two colours. + uniform: + bigradient colourmap for higher contrast. + elbow: + like uniform, except one can chose the midpoint location. + highlight: + takes an existing map and highlights specific entries. + skelton: + rainbowy discreet colourmap. + + + hsb2rgb: + colour converter. +""" + +from matplotlib.colors import ListedColormap, to_rgba +import numpy as np +from scipy.interpolate import interp1d + +def linear(cmax, cmin='white', alpha=1., density=512): + """Generates single-gradient colour maps. + + Accepts named, hex and RGB (values 0-1) formats. + + Arguments + --------- + + cmax : str + colour at maximum. + + cmin : str, optional + colour at minimum. Default: white. + alpha : float, optional + colour alpha (from 0-1). Default: 1.0. + + density : int + number of colours to output. Default: 512. + + Returns + ------- + + colourmap + colourmap. + """ + cmax = to_rgba(cmax, alpha) + cmin = to_rgba(cmin, alpha) + colours = np.abs(np.linspace(cmin, cmax, density)) + + return ListedColormap(colours) + +def uniform(cmid, cmin='white', cmax='#333333', alpha=1., + density=512): + """Generates bigradient colourmaps. + + Adjusts mid colour position to keep the overall gradient even. + Accepts named, hex and RGB (values 0-1) formats. + + Arguments + --------- + + cmid : str + colour at midpoint. + + cmin : str, optional. + colour at minimum. Default: white. + cmax : str, optional + colour at maximum. Default: #333333. + alpha : float, optional + colour alpha (from 0-1). Default: 1.0. + + density : int, optional + number of colours to output. Default: 512. + + Returns + ------- + + colormap + colourmap. + """ + + cmax = np.array(to_rgba(cmax, alpha)) + cmin = np.array(to_rgba(cmin, alpha)) + cmid = np.array(to_rgba(cmid, alpha)) + cnorm = (cmid[:3] - cmin[:3]) / (cmax[:3] - cmin[:3]) + # pythagoras + midpoint = np.sqrt((cnorm[0]**2 + cnorm[1]**2 + cnorm[2]**2)/3) + x = [0, midpoint, 1] + y = [cmin, cmid, cmax] + x2 = np.linspace(0, 1, density) + c = interp1d(x, y, 'linear', axis=0) + colour = np.abs(c(x2)) + + return ListedColormap(colour) + +def elbow(cmid, cmin='white', cmax='black', midpoint=0.7, alpha=1., + density=512): + """Generates bigradient colourmaps. + + Allows for full customisation of colours and midpoint location. + Accepts named, hex and RGB (values 0-1) formats. + + Arguments + --------- + + cmid : str + colour at midpoint. + + cmin : str, optional. + colour at minimum. Default: white. + cmax : str, optional + colour at maximum. Default: black. + midpoint : float, optional + midpoint position (from 0-1). Default: 0.7. + alpha : float, optional + colour alpha (from 0-1). Default: 1.0. + + density : int, optional + number of colours to output. Default: 512. + + Returns + ------- + + colormap + colourmap. + """ + + x = [0, midpoint, 1] + cmin = to_rgba(cmin, alpha) + cmid = to_rgba(cmid, alpha) + cmax = to_rgba(cmax, alpha) + y = [cmin, cmid, cmax] + x2 = np.linspace(0, 1, density) + c = interp1d(x, y, 'linear', axis=0) + colour = np.abs(c(x2)) + + return ListedColormap(colour) + +def highlight(cmap, colour, position=[0], density=512): + """Highlights values in a colourmap. + + Arguments + --------- + + cmap : colormap + colourmap to edit + colour : str or array-like + colours. + position : int or array-like, optional + position of the colours within density. Default: 0. + density : int, optional + number of colours. Default: 512 + + Returns + ------- + + colormap + highlighted colourmap. + """ + + if type(colour) == str: colour = [colour] + if type(position) == int: position = [position] + colours = list(cmap(np.linspace(0, 1, density))) + for n in range(len(position)): + colours[n] = colour[n] + + return ListedColormap(colours) + + +def skelton(density=512, alpha=1.): + """Generates Jonathan Skelton's rainbowy colourmap. + + Arguments + --------- + + density : int, optional + number of colours. Default: 512. + alpha : float, optional + alpha (from 0-1). Default: 1. + + Returns + ------- + + colourmap + colourmap. + """ + + increment = 150. / (density - 1) + c = [hsb2rgb((240. + i * increment) % 360., 1., 1., alpha) for i in range(density)] + + return ListedColormap(c) + +def hsb2rgb(h, s, b, alpha=1): + """Converts hsb to an rgba colour array. + + Arguments + --------- + + h : float + hue. + s : float + saturation. + b : float + brightness. + + alpha : float, optional + colour alpha (from 0-1). Default: 1. + + Returns + ------- + + list + rgba. + """ + + import math + + tempC = s * b + tempMin = b - tempC + + tempHPrime = h / 60.0 + tempX = tempC * (1.0 - math.fabs((tempHPrime % 2.0) - 1.0)) + + r, g, b = 0.0, 0.0, 0.0 + + if tempHPrime < 1.0: + r = tempC + g = tempX + b = 0 + elif tempHPrime < 2.0: + r = tempX + g = tempC + b = 0 + elif tempHPrime < 3.0: + r = 0 + g = tempC + b = tempX + elif tempHPrime < 4.0: + r = 0 + g = tempX + b = tempC + elif tempHPrime < 5.0: + r = tempX + g = 0 + b = tempC + else: + r = tempC + g = 0 + b = tempX + + return [r + tempMin, g + tempMin, b + tempMin, alpha] diff --git a/tp/plot/frequency.py b/tp/plot/frequency.py index b75cfd3..3b961a7 100644 --- a/tp/plot/frequency.py +++ b/tp/plot/frequency.py @@ -1,1064 +1,1120 @@ -"""Functions which plot phonon frequency on the x-axis. - -Each function takes a set of axes and data dictionary as its main input, -and and an ``invert`` argument to plot sideways by a phonon dispersion, -and a main argument, which determines if axes limits are set and -sometimes how scaling is handled, which helps if plotting multiple -quantities on the same axes. - -Functions ---------- - - add_dos: - phonon dos. - add_cum_kappa: - cumulative kappa vs frequency. - add_waterfall: - scatter plots of various values. - add_projected_waterfall: - waterfall, but with a second quantity projected. - add_density: - density of phonon modes for a property vs frequency. - - format_waterfall: - formatting for the waterfall and density plots. -""" - -import matplotlib as mpl -import matplotlib.pyplot as plt -import numpy as np -import os -import tp -import warnings -import yaml -from scipy.stats import gaussian_kde - -warnings.filterwarnings('ignore', module='matplotlib') - -try: - filename = '{}/.config/tprc.yaml'.format(os.path.expanduser("~")) - with open(filename, 'r') as f: - conf = yaml.safe_load(f) -except yaml.parser.ParserError: - warnings.warn('Failed to read ~/.config/tprc.yaml') - conf = None -except FileNotFoundError: - conf = None - -def add_dos(ax, data, projected=True, total=False, totallabel='Total', - main=True, invert=False, scale=False, colour='tab10', - totalcolour=None, fill=True, fillalpha=0.2, line=True, - linestyle='-', marker=None, **kwargs): - """Adds a phonon density of states (DoS) to a set of axes. - - Arguments - --------- - - ax : axes - axes to plot on. - data : dict - DoS data. - - projected : bool, optional - plot atom-projected DoS. Default: True. - total : bool, optional - plot total DoS. Default: False - totallabel : str, optional - label for the total line. Other labels are taken directly - from the input dictionary. Default: Total. - - main : bool, optional - set ticks, labels, limits. Default: True. - invert : bool, optional - plot frequency on y axis. Default: False. - scale : bool, optional - if main, scale to percent. If not main, scale to axis - limits. Default: False. - - colour : dict or list or str or colourmap, optional - RGB colours per atom as a dictionary or a list in POSCAR - order, with total as the last colour. Can instead provide a - colourmap or colourmap name, which don't include a total - colour. If not projected, can specify a single total colour. - Total colour is overridden by totalcolour. Default: tab10. - totalcolour : str, optional - colour for the total line. Overrides specifying as part of - colour. Default: black. - fill : bool, optional - fill below lines. Default: True. - fillalpha : float, optional - fill alpha scaled to 0-1. Default: 0.2. - line : bool, optional - plot lines. Default: True. - linestyle : dict or list or str, optional - linestyle or dictionary of linestyles per atom and total, or - list in POSCAR order, with total as the last linestyle. - Default: -. - marker : dict or list or str or tuple, optional - marker or dictionary of markers per atom and total, or list - in POSCAR order, with total as the last marker. - Default: None. - - kwargs - keyword arguments passed to matplotlib.pyplot.plot, unless - line=False, in which case they are passed to fill_between - instead. rasterized is always passed to both. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - rasterized: False - - Returns - ------- - - None - adds plot directly to ax. - """ - - # defaults - - defkwargs = {'rasterized': False} - - if conf is None or 'dos_kwargs' not in conf or conf['dos_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['dos_kwargs'], **kwargs} - - # input checks - - for name, value in zip(['total', 'main', 'invert', 'scale', 'fill', 'line'], - [ total, main, invert, scale, fill, line]): - assert isinstance(value, bool), '{} must be True or False.'.format(name) - assert fill or line, 'fill or line or both must be True.' - assert projected or total, 'projected or total or both must be True.' - assert isinstance(fillalpha, (float, int)) and fillalpha >= 0 \ - and fillalpha <= 1, \ - 'fillalpha must be a float/ integer between 0 and 1.' - - # data scaling - - data = dict(data) - f = data.pop('frequency') - if 'meta' in data: del data['meta'] - if not total: del data['total'] - - if scale: - axscale = [0, 100] if main else None - axis = 'x' if invert else 'y' - data = tp.plot.utilities.scale_to_axis(ax, data, scale=axscale, - axis=axis) - if total: - totaldata = data.pop('total') - - # colours - # If projected, tries to read the colour as a colourmap name, then colourmap - # object, then list of colours, then dictionary, and converts it - # into a dictionary if necessary. If not projected, colour can be a single - # colour for the total. The total colour is found first from totalcolour, - # otherwise it can be specified in the dictionary under total or as the - # last list item, or defaults to black. - - if not projected: - if totalcolour is not None: - colour = {'total': totalcolour} - elif isinstance(colour, dict) and 'total' in colour: - pass - elif isinstance(colour, list): - if len(colour) == 1: - colour = {'total': colour[0]} - elif len(colour) > len(data): - colour = {'total': colour[len(data)]} - else: - colour = {'total': colour} - else: - if not isinstance(colour, dict): - if not isinstance(colour, list): - try: - cmap = plt.cm.get_cmap(colour)(np.linspace(0,1,len(data))) - except ValueError: - cmap = colour(np.linspace(0,1,len(data))) - else: - cmap = colour - colour = {} - for i, c in enumerate(data): - colour[c] = cmap[i] - if len(cmap) > len(data): - colour['total'] = cmap[len(data)] - - if total and 'total' not in colour: - if totalcolour is not None: - colour['total'] = totalcolour - else: - colour['total'] = '#000000' - - markers = {} - if isinstance(marker, (str, tuple)) or marker is None: - if not projected: - markers['total'] = marker - else: - marker = [marker] - if isinstance(marker, list): - while len(marker) < len(data): - marker.append(marker[-1]) - for i, c in enumerate(data): - markers[c] = marker[i] - if len(marker) > len(data): - markers['total'] = marker[len(data)+1] - elif isinstance(marker, dict): - markers = marker - else: - raise Exception('marker must be a dict, list, str, tuple or None') - if total not in markers: - markers['total'] = None - - linestyles = {} - if isinstance(linestyle, str): - if not projected: - linestyles['total'] = linestyle - else: - linestyle = [linestyle] - if isinstance(linestyle, list): - while len(linestyle) < len(data): - linestyle.append(linestyle[-1]) - for i, c in enumerate(data): - linestyles[c] = linestyle[i] - if len(linestyle) > len(data): - linestyles['total'] = linestyle[len(data)+1] - if isinstance(linestyle, dict): - linestyles = linestyle - if total not in linestyles: - linestyles['total'] = '-' - - # plotting - - if total: - if invert: - if fill and line: - ax.fill_between(totaldata, f, facecolor=colour['total'], - linewidth=0, alpha=fillalpha, - rasterized=kwargs['rasterized']) - ax.plot(totaldata, f, label=totallabel, color=colour['total'], - linestyle=linestyles['total'], marker=markers['total'], - **kwargs) - elif fill and not line: - ax.fill_between(totaldata, f, label=totallabel, linewidth=0, - facecolor=colour['total'], alpha=fillalpha, - rasterized=kwargs['rasterized']) - else: - ax.plot(totaldata, f, label=totallabel, color=colour['total'], - linestyle=linestyles['total'], marker=markers['total'], - **kwargs) - else: - if fill and line: - ax.fill_between(f, totaldata, facecolor=colour['total'], - linewidth=0, alpha=fillalpha, - rasterized=kwargs['rasterized']) - ax.plot(f, totaldata, label=totallabel, color=colour['total'], - linestyle=linestyles['total'], marker=markers['total'], - **kwargs) - elif fill and not line: - ax.fill_between(f, totaldata, label=totallabel, - facecolor=colour['total'], linewidth=0, - alpha=fillalpha, **kwargs) - else: - ax.plot(f, totaldata, label=totallabel, color=colour['total'], - linestyle=linestyles['total'], marker=markers['total'], - **kwargs) - if projected: - for key in data: - if invert: - if fill and line: - ax.fill_between(data[key], f, facecolor=colour[key], - linewidth=0, alpha=fillalpha) - ax.plot(data[key], f, label=key, color=colour[key], - linestyle=linestyles[key], marker=markers[key], - **kwargs) - elif fill and not line: - ax.fill_between(data[key], f, label=key, - facecolor=colour[key], linewidth=0, - alpha=fillalpha) - else: - ax.plot(data[key], f, label=key, color=colour[key], - linestyle=linestyles[key], marker=markers[key], - **kwargs) - else: - if fill and line: - ax.fill_between(f, data[key], facecolor=colour[key], - linewidth=0, alpha=fillalpha) - ax.plot(f, data[key], color=colour[key], label=key, - linestyle=linestyles[key], marker=markers[key], - **kwargs) - elif fill and not line: - ax.fill_between(f, data[key], label=key, - facecolor=colour[key], linewidth=0, - alpha=fillalpha) - else: - ax.plot(f, data[key], label=key, color=colour[key], - linestyle=linestyles[key], marker=markers[key], - **kwargs) - - # axes formatting - - if main: - if invert: - axlabels = tp.settings.inverted_labels() - pad = mpl.rcParams['xtick.major.pad'] - ax.set_xlabel(axlabels['dos'], labelpad=pad) - ax.tick_params(axis='y', labelleft=False) - ax.set_xlim(left=0) - tp.plot.utilities.set_locators(ax, x='null', y='linear') - else: - axlabels = tp.settings.labels() - pad = mpl.rcParams['ytick.major.pad'] - ax.set_xlabel(axlabels['frequency']) - ax.set_ylabel(axlabels['dos'], labelpad=pad) - ax.set_ylim(bottom=0) - tp.plot.utilities.set_locators(ax, y='null', x='linear') - - return - -def add_cum_kappa(ax, data, temperature=300, direction='avg', label=None, - main=True, invert=False, scale=False, colour=None, - fill=False, fillcolour=0.2, line=True, linestyle='-', - marker=None, verbose=False, **kwargs): - """Cumulates and plots kappa against frequency. - - Can plot data from multiple data dictionaries and directions. - Colour, linestyle etc. are looped, so if you have two datasets and - two directions, but only specify two colours, the first will apply - to the first direction in both datasets, whereas if you want one for - the first dataset and one for the second, you would repeat the first - colour twice and the second twice too. - - Arguments - --------- - - ax : axes - axes to plot on. - data : dict or list - (list of sets of) Phono3py data including: - - temperature : float, optional - temperature in K (finds nearest). Default: 300. - - mode_kappa: array-like - frequency and q-point decomposed lattice thermal - conductivity. - frequency : array-like - frequencies. - temperature : array-like - temperature. - - direction : str or list, optional - (list of) direction(s) from anisotropic data, accepts x-z/ a-c or - average/ avg. Default: average. - label : str, optional - (list of) legend label(s). Defaults to $\mathregular{\kappa_l}$ - if there is only one line plotted, or direction if there are - more. - - main : bool, optional - set ticks, labels, limits. Default: True. - invert : bool, optional - plot frequency on y axis. Default: False. - scale : bool, optional - if main, scale to percent, else scale to axis limits. - Default: True. - - colour : str or list, optional - (list of) RGB line colour(s). Default: default colour cycle. - fill : bool, optional - fill below lines. Default: False. - fillcolour : int or str or list, optional - if a float from 0-1 and colour in #RRGGBB format, sets - fill colour opacity. Otherwise treats it as a colour. - Default: 0.2. - line : bool, optional - plot lines. Default: True. - linestyle : str or list, optional - (list of) linestyle(s). Default: "-". - marker : str or list, optional - (list of) markers. Default: None. - - verbose : bool, optional - Write actual temperature used if applicable. - Default: False. - kwargs - keyword arguments passed to matplotlib.pyplot.fill_between - if filled or matplotlib.pyplot.plot otherwise. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Default: - - rasterized: False - - Returns - ------- - - None - adds plot directly to ax. - """ - - # defaults - - defkwargs = {'rasterized': False} - - if conf is None or 'frequency_cum_kappa_kwargs' not in conf or \ - conf['frequency_cum_kappa_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['frequency_cum_kappa_kwargs'], **kwargs} - - # input checks - - for name, value in zip(['main', 'invert', 'scale', 'fill', 'line'], - [ main, invert, scale, fill, line]): - assert isinstance(value, bool), '{} must be True or False.'.format(name) - assert fill or line, 'fill or line or both must be True.' - - # data formatting and calculation - - if isinstance(direction, str): - direction = [direction] - if isinstance(data, dict): - data = [data] - if colour is None: - colour = plt.rcParams['axes.prop_cycle'].by_key()['color'] - elif isinstance(colour, str): - colour = [colour] - if fillcolour is None: - fillcolour = plt.rcParams['axes.prop_cycle'].by_key()['color'] - elif isinstance(fillcolour, (str, float, int)): - fillcolour = [fillcolour] - if isinstance(linestyle, str): - linestyle = [linestyle] - if marker is None or isinstance(marker, str): - marker = [marker] - if label is None: - if len(data) == 1 and len(direction) == 1: - label = ['$\mathregular{\kappa_l}$'] - else: - label = direction - elif isinstance(label, str): - label = [label] - - fmax, kmax = None, None - i = 0 - - for dat in data: - for d in direction: - data2 = tp.data.resolve.resolve(dat, 'mode_kappa', - temperature=temperature, - direction=d) - k = np.ravel(data2['mode_kappa']) - f = np.ravel(data2['frequency']) - - f, k = tp.calculate.cumulate(f, k) - - if fmax is None or fmax < f[-1]: - fmax = f[-1] - if kmax is None or kmax < k[-1]: - kmax = 100 if main and scale else k[-1] - - f = np.append(f, 100*f[-1]) - k = np.append(k, k[-1]) - - if scale: - axscale = [0, 100] if main else None - axis = 'x' if invert else 'y' - k = tp.plot.utilities.scale_to_axis(ax, k, scale=axscale, axis=axis) - - colour1 = colour[i % len(colour)] - fillcolour1 = fillcolour[i % len(fillcolour)] - linestyle1 = linestyle[i % len(linestyle)] - marker1 = marker[i % len(marker)] - label1 = "${}$".format(label[i % len(label)]) - - # colour - # Tries to read the colour as an rgb code, then alpha value. - - if fill: - try: - fillcolour2 = tp.plot.colour.rgb2array(colour1, fillcolour1) - except ValueError: - if isinstance(colour1, list) and \ - isinstance(fillcolour1, (float, int)) and \ - fillcolour1 >= 0 and fillcolour1 <= 1: - fillcolour2 = colour1 - if len(colour1) == 3: - fillcolour2.append(fillcolour1) - elif len(colour1) == 4: - fillcolour2[3] = fillcolour1 - else: - fillcolour2 = fillcolour1 - - # plotting - - if fill and line: - if invert: - ax.plot(k, f, color=colour1, linestyle=linestyle1, - marker=marker1, label=label1, **kwargs) - ax.fill_between(k, f, facecolor=fillcolour2, linewidth=0) - else: - ax.plot(f, k, color=colour1, linestyle=linestyle1, - marker=marker1, label=label1, **kwargs) - ax.fill_between(f, k, facecolor=fillcolour2) - - elif fill and not line: - if invert: - ax.fill_between(k, f, facecolor=fillcolour2, **kwargs) - else: - ax.fill_between(f, k, facecolor=fillcolour2, **kwargs) - - else: - if invert: - ax.plot(k, f, color=colour1, linestyle=linestyle1, - marker=marker1, label=label1, **kwargs) - else: - ax.plot(f, k, color=colour1, linestyle=linestyle1, - marker=marker1, label=label1, **kwargs) - - i += 1 - - if verbose: - print('Using {} {}.'.format(data2['meta']['temperature'], - data2['meta']['units']['temperature'])) - - # axes formatting - - if main: - if invert: - axlabels = tp.settings.inverted_labels() - if scale: - ax.set_xlabel(axlabels['cumulative_percent']) - else: - ax.set_xlabel(axlabels['cumulative_kappa']) - ax.tick_params(axis='y', labelleft=False) - ax.set_xlim(0, kmax) - ax.set_ylim(0, fmax) - - else: - axlabels = tp.settings.labels() - if scale: - ax.set_ylabel(axlabels['cumulative_percent']) - else: - ax.set_ylabel(axlabels['cumulative_kappa']) - ax.set_xlabel(axlabels['frequency']) - ax.set_ylim(0, kmax) - ax.set_xlim(0, fmax) - - tp.plot.utilities.set_locators(ax, x='linear', y='linear') - - return - -def add_waterfall(ax, data, quantity, xquantity='frequency', temperature=300, - direction='avg', main=True, invert=False, colour='viridis', - verbose=False, **kwargs): - """Adds a waterfall plot of quantities against frequency. - - Has an option to change the x-quantity. - - Arguments - --------- - - ax : axes - axes to plot on. - data : dict - data including frequency and quantity. - quantity : str - y-axis quantity. Accepts frequency, gamma, group_velocity, - gv_by_gv, heat_capacity, lifetime, mean_free_path, - mode_kappa, occupation or ph_ph_strength. - - xquantity : str, optional - x-axis quantity. Accepts frequency, gamma, group_velocity, - gv_by_gv, heat_capacity, lifetime, mean_free_path, - mode_kappa, occupation or ph_ph_strength. - Default: frequency. - temperature : float, optional - temperature in K. Default: 300. - direction : str, optional - direction from anisotropic data, accepts x-z/ a-c or - average/ avg. Default: average. - - main : bool, optional - set ticks, labels, limits. Default: True. - invert : bool, optional - invert x- and y-axes. Default: False. - - colour : colourmap or str or array-like or dict, optional - colourmap or colourmap name or list of colours (one for - each band or one for each point) or two colours for a linear - colourmap or a dictionary with cmin and cmax keys or a - single colour. Default: viridis. - - verbose : bool, optional - Write actual temperature used if applicable. - Default: False. - kwargs - keyword arguments passed to matplotlib.pyplot.scatter. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - alpha: 0.3 - s: 2 - edgecolors: black - linewidth: 0 - marker: '.' - rasterized: True - - Returns - ------- - - None - adds plot directly to ax. - """ - - # defaults - - defkwargs = {'alpha': 0.3, - 's': 2, - 'edgecolors': 'black', - 'linewidth': 0, - 'marker': '.', - 'rasterized': True} - - if conf is None or 'waterfall_kwargs' not in conf or \ - conf['waterfall_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['waterfall_kwargs'], **kwargs} - - # input checks - - for name, value in zip(['main', 'invert'], - [ main, invert]): - assert isinstance(value, bool), '{} must be True or False.'.format(name) - - # data formatting - - if quantity == 'kappa': quantity = 'mode_kappa' - if xquantity == 'kappa': xquantity = 'mode_kappa' - tnames = tp.settings.to_tp() - if invert: quantity, xquantity = xquantity, quantity - quantity = tnames[quantity] if quantity in tnames else quantity - xquantity = tnames[xquantity] if xquantity in tnames else xquantity - - data = tp.data.resolve.resolve(data, [quantity, xquantity], - temperature=temperature, - direction=direction) - if verbose and 'temperature' in data['meta']: - print('Using {} {}.'.format(data['meta']['temperature'], - data['meta']['units']['temperature'])) - x = np.ravel(data[xquantity]) - y = np.abs(np.ravel(data[quantity])) - - # colour - # Tries to read as a colourmap name or colourmap object or list of - # colours (of varying formats), one per band, and assigns - # appropriately, or just two colours generate a linear colourmap, or - # a dictionary with cmin and cmax keys. Otherwise leaves as is, - # which is appropriate for a single colour or colour per point. - - s = np.shape(data[xquantity]) - try: - colour = mpl.cm.get_cmap(colour) - colours = [colour(i) for i in np.linspace(0, 1, s[1])] - colours = np.tile(colours, (s[0], 1)) - except ValueError: - if isinstance(colour, mpl.colors.ListedColormap): - colours = [colour(i) for i in np.linspace(0, 1, s[1])] - colours = np.tile(colours, (s[0], 1)) - elif isinstance(colour, str) and colour == 'skelton': - colour = tp.plot.colour.skelton() - colours = [colour(i) for i in np.linspace(0, 1, s[1])] - colours = np.tile(colours, (s[0], 1)) - elif isinstance(colour, list) or isinstance(colour, np.ndarray): - if len(colour) == s[1]: - if np.ndim(colour) == 1: - colours = np.tile(colour, s[0]) - elif np.ndim(colour) == 2: - colours = np.tile(colour, (s[0], 1)) - elif len(colour) == 2: - colour = tp.plot.colour.linear(cmin=colour[0], cmax=colour[1]) - colours = [colour(i) for i in np.linspace(0, 1, s[1])] - colours = np.tile(colours, (s[0], 1)) - elif isinstance(colour, dict): - colour = tp.plot.colour.linear(**colour) - colours = [colour(i) for i in np.linspace(0, 1, s[1])] - colours = np.tile(colours, (s[0], 1)) - else: - colours = colour - - # plotting - - ax.scatter(x, y, facecolor=colours, **kwargs) - - # axes formatting - - if main: - data[xquantity] = x - data[quantity] = y - format_waterfall(ax, data, quantity, xquantity) - if invert: - axlabels = tp.settings.inverted_labels() - ax.set_xlabel(axlabels[xquantity]) - ax.tick_params(axis='y', labelleft=False) - else: - axlabels = tp.settings.labels() - ax.set_xlabel(axlabels[xquantity]) - ax.set_ylabel(axlabels[quantity]) - - return - -def add_projected_waterfall(ax, data, quantity, projected, - xquantity='frequency', temperature=300, - direction='avg', main=True, invert=False, - colour='viridis', cmin=None, cmax=None, - cscale=None, unoccupied='grey', verbose=False, - **kwargs): - """Adds a waterfall plot against frequency with a colour axis. - - Has an option to change the x-quantity. - - Arguments - --------- - - ax : axes - axes to plot on. - data : dict - data including frequency and quantity. - quantity : str - y-axis quantity. Accepts frequency, gamma, group_velocity, - gv_by_gv, heat_capacity, lifetime, mean_free_path, - mode_kappa, occupation or ph_ph_strength. - projected : str - colour-axis quantity. Accepts frequency, gamma, - group_velocity, gv_by_gv, heat_capacity, lifetime, - mean_free_path, mode_kappa, occupation or ph_ph_strength. - - xquantity : str, optional - x-axis quantity. Accepts frequency, gamma, group_velocity, - gv_by_gv, heat_capacity, lifetime, mean_free_path, - mode_kappa, occupation or ph_ph_strength. - Default: frequency. - temperature : float, optional - temperature in K. Default: 300. - direction : str, optional - direction from anisotropic data, accepts x-z/ a-c or - average/ avg. Default: average. - - main : bool, optional - set ticks, labels, limits. Default: True. - invert : bool, optional - invert x- and y-axes. Default: False. - - colour : colourmap or str or array-like or dict, optional - colourmap or colourmap name or #rrggbb highlight colour or - highlight, min, max colours in that order, or dictionary - with cmid and cmin and/or cmax keys. Default: viridis. - cmin : float, optional - colour scale minimum. Default: display 99 % data. - cmax : float, optional - colour scale maximum. Default: display 99.9 % data. - cscale : str optional - override colour scale (linear/ log). Default: None. - unoccupied : str or array-like, optional - if the colour variable is occupation, values below 1 are - coloured in this colour. If set to None, or cmin is set, - this feature is turned off. Default: grey. - - verbose : bool, optional - Write actual temperature used if applicable. - Default: False. - kwargs - keyword arguments passed to matplotlib.pyplot.scatter. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - alpha: 0.3 - s: 2 - edgecolors: black - linewidth: 0 - marker: . - rasterized: True - - Returns - ------- - - colorbar - colourbar for projected data. - """ - - from copy import copy - - # defaults - - defkwargs = {'alpha': 0.3, - 's': 2, - 'edgecolors': 'black', - 'linewidth': 0, - 'marker': '.', - 'rasterized': True} - - if conf is None or 'projected_waterall_kwargs' not in conf or \ - conf['projected_waterfall_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['projected_waterfall_kwargs'], **kwargs} - - # input checks - - for name, value in zip(['main', 'invert'], - [ main, invert]): - assert isinstance(value, bool), '{} must be True or False.'.format(name) - - # data formatting - - if quantity == 'kappa': quantity = 'mode_kappa' - if xquantity == 'kappa': xquantity = 'mode_kappa' - if projected == 'kappa': projected = 'mode_kappa' - tnames = tp.settings.to_tp() - axlabels = tp.settings.labels() - if invert: quantity, xquantity = xquantity, quantity - quantity = tnames[quantity] if quantity in tnames else quantity - xquantity = tnames[xquantity] if xquantity in tnames else xquantity - projected = tnames[projected] if projected in tnames else projected - - data = tp.data.resolve.resolve(data, [quantity, xquantity, projected], - temperature=temperature, - direction=direction) - if verbose and 'temperature' in data['meta']: - print('Using {} {}.'.format(data['meta']['temperature'], - data['meta']['units']['temperature'])) - x = np.ravel(data[xquantity]) - y = np.abs(np.ravel(data[quantity])) - c = np.abs(np.ravel(data[projected])) - - cmap = tp.plot.utilities.parse_colours(colour) - cnorm, extend = tp.plot.utilities.colour_scale(c, projected, cmap, cmin, - cmax, cscale, unoccupied) - - # plotting - - scat = ax.scatter(x, y, c=c, norm=cnorm, cmap=cmap, **kwargs) - - # axes formatting - - cbar = plt.colorbar(scat, extend=extend) - cbar.set_alpha(1) - cbar.set_label(axlabels[projected]) - tp.plot.utilities.set_locators(cbar.ax, y=cbar.ax.yaxis.get_scale()) - cbar.draw_all() - - if main: - data[xquantity] = x - data[quantity] = y - format_waterfall(ax, data, quantity, xquantity) - if invert: - axlabels = tp.settings.inverted_labels() - ax.set_xlabel(axlabels[xquantity]) - ax.tick_params(axis='y', labelleft=False) - else: - axlabels = tp.settings.labels() - ax.set_xlabel(axlabels[xquantity]) - ax.set_ylabel(axlabels[quantity]) - - return cbar - -def add_density(ax, data, quantity, xquantity='frequency', temperature=300, - direction='avg', main=True, invert=False, colour='Blues', - verbose=False, **kwargs): - """Adds a density plot of quantities against frequency. - - Has an option to change the x-quantity. - - Arguments - --------- - - ax : axes - axes to plot on. - data : dict - data including frequency and quantity. - quantity : str - y-axis quantity. Accepts frequency, gamma, group_velocity, - gv_by_gv, heat_capacity, lifetime, mean_free_path, - mode_kappa, occupation or ph_ph_strength. - - xquantity : str, optional - x-axis quantity. Accepts frequency, gamma, group_velocity, - gv_by_gv, heat_capacity, lifetime, mean_free_path, - mode_kappa, occupation or ph_ph_strength. - Default: frequency. - temperature : float, optional - temperature in K. Default: 300. - direction : str, optional - direction from anisotropic data, accepts x-z/ a-c or - average/ avg. Default: average. - - main : bool, optional - set ticks, labels, limits. Default: True. - invert : bool, optional - invert x- and y-axes. Default: False. - - colour : colourmap or str or array-like or dict, optional - colourmap or colourmap name or #rrggbb highlight colour or - highlight, min, max colours in that order, or dictionary - with cmid and cmin and/or cmax keys. Default: Blues. - - verbose : bool, optional - Write actual temperature used if applicable. - Default: False. - kwargs - keyword arguments passed to matplotlib.pyplot.scatter. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - s: 1 - rasterized: True - - Returns - ------- - - None - adds plot directly to ax. - """ - - # defaults - - defkwargs = {'s': 1, - 'rasterized': True} - - if conf is None or 'density_kwargs' not in conf or \ - conf['density_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['density_kwargs'], **kwargs} - - # input checks - - for name, value in zip(['main', 'invert'], - [ main, invert]): - assert isinstance(value, bool), '{} must be True or False.'.format(name) - - # data formatting - - if quantity == 'kappa': quantity = 'mode_kappa' - if xquantity == 'kappa': xquantity = 'mode_kappa' - tnames = tp.settings.to_tp() - if invert: quantity, xquantity = xquantity, quantity - quantity = tnames[quantity] if quantity in tnames else quantity - xquantity = tnames[xquantity] if xquantity in tnames else xquantity - - data = tp.data.resolve.resolve(data, [quantity, xquantity], - temperature=temperature, - direction=direction) - if verbose and 'temperature' in data['meta']: - print('Using {} {}.'.format(data['meta']['temperature'], - data['meta']['units']['temperature'])) - x = np.ravel(data[xquantity]) - y = np.abs(np.ravel(data[quantity])) - mask = np.ma.masked_invalid(y).mask - x = np.ma.masked_where(mask, x).compressed() - y = np.ma.masked_where(mask, y).compressed() - xy = np.vstack([x,y]) - z = gaussian_kde(xy)(xy) - idx = z.argsort() - x_dens, y_dens, z_dens = x[idx], y[idx], z[idx] - - cmap = tp.plot.utilities.parse_colours(colour) - - # plotting - - ax.scatter(x_dens, y_dens, c=z_dens, cmap=cmap, **kwargs) - - # axes formatting - - if main: - data[xquantity] = x_dens - data[quantity] = y_dens - format_waterfall(ax, data, quantity, xquantity) - if invert: - axlabels = tp.settings.inverted_labels() - ax.set_xlabel(axlabels[xquantity]) - ax.tick_params(axis='y', labelleft=False) - else: - axlabels = tp.settings.labels() - ax.set_xlabel(axlabels[xquantity]) - ax.set_ylabel(axlabels[quantity]) - - return - -def format_waterfall(ax, data, yquantity, xquantity='frequency', - temperature=300, direction='avg', invert=False): - """Formats axes for waterfall plots. - - Arguments - --------- - - ax : axes - axes to format. - data : dict - data. - yquantity : str - y quantity name. - - xquantity : str, optional - x quantity name. Default: frequency. - temperature : float, optional - temperature in K. Default: 300. - direction : str, optional - direction from anisotropic data, accepts x-z/ a-c or - average/ avg. Default: average. - invert : bool, optional - invert x- and y-axes. Default: False. - - Returns - ------- - - None - formats ax directly. - """ - - - if invert: - xquantity, yquantity = yquantity, xquantity - - data2 = tp.data.resolve.resolve(data, [xquantity, yquantity], - temperature=temperature, - direction=direction) - data2 = {'x': np.ravel(data2[xquantity]), 'y': np.ravel(data2[yquantity])} - - limit = {'x': ax.set_xlim, 'y': ax.set_ylim} - loc = {} - lim = {} - - for axis, quantity in zip(['x', 'y'], [xquantity, yquantity]): - if quantity in ['frequency', 'heat_capacity']: - lim[axis] = [np.amin(data2[axis]), np.amax(data2[axis])] - limit[axis](lim[axis][0], lim[axis][1]) - loc[axis] = 'linear' - else: - data2[axis] = np.abs(data2[axis]) - sort = np.ma.masked_invalid(np.ma.masked_equal( - data2[axis], 0)).compressed() - sort = sort[sort.argsort()] - lim[axis] = [sort[int(round(len(sort)/100, 0))], - sort[int(round(len(sort)*99.9/100, 0))]] - limit[axis](lim[axis][0], lim[axis][1]) - loc[axis] = 'log' - - # dummy data to enable axis formatting before plotting - ax.scatter(lim['x'], lim['y'], alpha=0) - tp.plot.utilities.set_locators(ax, x=loc['x'], y=loc['y']) - - return +"""Functions which plot phonon frequency on the x-axis. + +Each function takes a set of axes and data dictionary as its main input, +and and an ``invert`` argument to plot sideways by a phonon dispersion, +and a main argument, which determines if axes limits are set and +sometimes how scaling is handled, which helps if plotting multiple +quantities on the same axes. + +Functions +--------- + + add_dos: + phonon dos. + add_cum_kappa: + cumulative kappa vs frequency. + add_waterfall: + scatter plots of various values. + add_projected_waterfall: + waterfall, but with a second quantity projected. + add_density: + density of phonon modes for a property vs frequency. + + format_waterfall: + formatting for the waterfall and density plots. +""" + +import matplotlib as mpl +import matplotlib.pyplot as plt +import numpy as np +import os +import tp +import warnings +import yaml +from scipy.stats import gaussian_kde + +warnings.filterwarnings('ignore', module='matplotlib') + +try: + filename = '{}/.config/tprc.yaml'.format(os.path.expanduser("~")) + with open(filename, 'r') as f: + conf = yaml.safe_load(f) +except yaml.parser.ParserError: + warnings.warn('Failed to read ~/.config/tprc.yaml') + conf = None +except FileNotFoundError: + conf = None + +def add_dos(ax, data, sigma=None, projected=True, total=False, + totallabel='Total', main=True, invert=False, scale=False, + colour='tab10', totalcolour=None, fill=True, fillalpha=0.2, + line=True, linestyle='-', marker=None, **kwargs): + """Adds a phonon density of states (DoS) to a set of axes. + + Arguments + --------- + + ax : axes + axes to plot on. + data : dict + DoS data. + sigma : float + Gaussian broadening. 0.2 is a good place to start. Does not + know if you've already broadened it. Default: None. + + projected : bool, optional + plot atom-projected DoS. Default: True. + total : bool, optional + plot total DoS. Default: False + totallabel : str, optional + label for the total line. Other labels are taken directly + from the input dictionary. Default: Total. + + main : bool, optional + set ticks, labels, limits. Default: True. + invert : bool, optional + plot frequency on y axis. Default: False. + scale : bool, optional + if main, scale to percent. If not main, scale to axis + limits. Default: False. + + colour : dict or list or str or colourmap, optional + RGB colours per atom as a dictionary or a list in POSCAR + order, with total as the last colour. Can instead provide a + colourmap or colourmap name, which don't include a total + colour. If not projected, can specify a single total colour. + Total colour is overridden by totalcolour. Default: tab10. + totalcolour : str, optional + colour for the total line. Overrides specifying as part of + colour. Default: black. + fill : bool, optional + fill below lines. Default: True. + fillalpha : float, optional + fill alpha scaled to 0-1. Default: 0.2. + line : bool, optional + plot lines. Default: True. + linestyle : dict or list or str, optional + linestyle or dictionary of linestyles per atom and total, or + list in POSCAR order, with total as the last linestyle. + Default: -. + marker : dict or list or str or tuple, optional + marker or dictionary of markers per atom and total, or list + in POSCAR order, with total as the last marker. + Default: None. + + kwargs + keyword arguments passed to matplotlib.pyplot.plot, unless + line=False, in which case they are passed to fill_between + instead. rasterized is always passed to both. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + rasterized: False + + Returns + ------- + + None + adds plot directly to ax. + """ + + # defaults + + defkwargs = {'rasterized': False} + + if conf is None or 'dos_kwargs' not in conf or conf['dos_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['dos_kwargs'], **kwargs} + + # input checks + + for name, value in zip(['total', 'main', 'invert', 'scale', 'fill', 'line'], + [ total, main, invert, scale, fill, line]): + assert isinstance(value, bool), '{} must be True or False.'.format(name) + assert fill or line, 'fill or line or both must be True.' + assert projected or total, 'projected or total or both must be True.' + assert isinstance(fillalpha, (float, int)) and fillalpha >= 0 \ + and fillalpha <= 1, \ + 'fillalpha must be a float/ integer between 0 and 1.' + + # data scaling + + data = dict(data) + f = data.pop('frequency') + if 'meta' in data: del data['meta'] + if not total: del data['total'] + + # find the true ends of the data and truncate to there + n = int(np.ceil(0.9*len(f))) + for key in data: + while n < len(f) - 1 and data[key][n] != 0: + n += 1 + n += 1 + f = f[:n] + for key in data: + data[key] = data[key][:n] + + n = int(np.ceil(0.1*len(f))) + for key in data: + while n > 0 and data[key][n] != 0: + n -= 1 + f = f[n:] + for key in data: + data[key] = data[key][n:] + + fmin, fmax = f[0], f[-1] + fstep = f[1] - f[0] + + if sigma is not None: + # extend the data to 3 sigma above and below + while f[-1] < fmax + 3 * sigma: + f = np.append(f, f[-1] + fstep) + + while f[0] > fmin - 3 * sigma: + f = np.insert(f, 0, f[0] - fstep) + + data2 = {} + for key in data: + data2[key] = np.zeros(len(f)) + for i, d in enumerate(data[key]): + data2[key] += d * tp.calculate.gaussian(f, f[i], sigma) + data = data2 + + if scale: + axscale = [0, 100] if main else None + axis = 'x' if invert else 'y' + data = tp.plot.utilities.scale_to_axis(ax, data, scale=axscale, + axis=axis) + if total: + totaldata = data.pop('total') + + # colours + # If projected, tries to read the colour as a colourmap name, then colourmap + # object, then list of colours, then dictionary, and converts it + # into a dictionary if necessary. If not projected, colour can be a single + # colour for the total. The total colour is found first from totalcolour, + # otherwise it can be specified in the dictionary under total or as the + # last list item, or defaults to black. + + if not projected: + if totalcolour is not None: + colour = {'total': totalcolour} + elif isinstance(colour, dict) and 'total' in colour: + pass + elif isinstance(colour, list): + if len(colour) == 1: + colour = {'total': colour[0]} + elif len(colour) > len(data): + colour = {'total': colour[len(data)]} + else: + colour = {'total': colour} + else: + if not isinstance(colour, dict): + if not isinstance(colour, list): + try: + cmap = plt.cm.get_cmap(colour)(np.linspace(0,1,len(data))) + except ValueError: + cmap = colour(np.linspace(0,1,len(data))) + else: + cmap = colour + colour = {} + for i, c in enumerate(data): + colour[c] = cmap[i] + if len(cmap) > len(data): + colour['total'] = cmap[len(data)] + + if total and 'total' not in colour: + if totalcolour is not None: + colour['total'] = totalcolour + else: + colour['total'] = '#000000' + + markers = {} + if isinstance(marker, (str, tuple)) or marker is None: + if not projected: + markers['total'] = marker + else: + marker = [marker] + if isinstance(marker, list): + while len(marker) < len(data): + marker.append(marker[-1]) + for i, c in enumerate(data): + markers[c] = marker[i] + if len(marker) > len(data): + markers['total'] = marker[len(data)+1] + elif isinstance(marker, dict): + markers = marker + else: + raise Exception('marker must be a dict, list, str, tuple or None') + if total not in markers: + markers['total'] = None + + linestyles = {} + if isinstance(linestyle, str): + if not projected: + linestyles['total'] = linestyle + else: + linestyle = [linestyle] + if isinstance(linestyle, list): + while len(linestyle) < len(data): + linestyle.append(linestyle[-1]) + for i, c in enumerate(data): + linestyles[c] = linestyle[i] + if len(linestyle) > len(data): + linestyles['total'] = linestyle[len(data)+1] + if isinstance(linestyle, dict): + linestyles = linestyle + if total not in linestyles: + linestyles['total'] = '-' + + # plotting + + if total: + if invert: + if fill and line: + ax.fill_between(totaldata, f, facecolor=colour['total'], + linewidth=0, alpha=fillalpha, + rasterized=kwargs['rasterized']) + ax.plot(totaldata, f, label=totallabel, color=colour['total'], + linestyle=linestyles['total'], marker=markers['total'], + **kwargs) + elif fill and not line: + ax.fill_between(totaldata, f, label=totallabel, linewidth=0, + facecolor=colour['total'], alpha=fillalpha, + rasterized=kwargs['rasterized']) + else: + ax.plot(totaldata, f, label=totallabel, color=colour['total'], + linestyle=linestyles['total'], marker=markers['total'], + **kwargs) + else: + if fill and line: + ax.fill_between(f, totaldata, facecolor=colour['total'], + linewidth=0, alpha=fillalpha, + rasterized=kwargs['rasterized']) + ax.plot(f, totaldata, label=totallabel, color=colour['total'], + linestyle=linestyles['total'], marker=markers['total'], + **kwargs) + elif fill and not line: + ax.fill_between(f, totaldata, label=totallabel, + facecolor=colour['total'], linewidth=0, + alpha=fillalpha, **kwargs) + else: + ax.plot(f, totaldata, label=totallabel, color=colour['total'], + linestyle=linestyles['total'], marker=markers['total'], + **kwargs) + if projected: + for key in data: + if invert: + if fill and line: + ax.fill_between(data[key], f, facecolor=colour[key], + linewidth=0, alpha=fillalpha) + ax.plot(data[key], f, label='${}$'.format(key), + color=colour[key], linestyle=linestyles[key], + marker=markers[key], **kwargs) + elif fill and not line: + ax.fill_between(data[key], f, label='${}$'.format(key), + facecolor=colour[key], linewidth=0, + alpha=fillalpha) + else: + ax.plot(data[key], f, label='${}$'.format(key), + color=colour[key], linestyle=linestyles[key], + marker=markers[key], **kwargs) + else: + if fill and line: + ax.fill_between(f, data[key], facecolor=colour[key], + linewidth=0, alpha=fillalpha) + ax.plot(f, data[key], color=colour[key], + label='${}$'.format(key), linestyle=linestyles[key], + marker=markers[key], **kwargs) + elif fill and not line: + ax.fill_between(f, data[key], label='${}$'.format(key), + facecolor=colour[key], linewidth=0, + alpha=fillalpha) + else: + ax.plot(f, data[key], label='${}$'.format(key), + color=colour[key], linestyle=linestyles[key], + marker=markers[key], **kwargs) + + # axes formatting + + if sigma is not None: + fmax += sigma + else: + fmax *= 1.01 + + if main: + if invert: + axlabels = tp.settings.inverted_labels() + pad = mpl.rcParams['xtick.major.pad'] + ax.set_xlabel(axlabels['dos'], labelpad=pad) + ax.tick_params(axis='y', labelleft=False) + ax.set_xlim(left=0) + ax.set_ylim(top=fmax) + if round(fmin, 1) >= 0.: + ax.set_ylim(bottom=0) + tp.plot.utilities.set_locators(ax, x='null', y='linear') + else: + axlabels = tp.settings.labels() + pad = mpl.rcParams['ytick.major.pad'] + ax.set_xlabel(axlabels['frequency']) + ax.set_ylabel(axlabels['dos'], labelpad=pad) + ax.set_ylim(bottom=0) + ax.set_xlim(right=fmax) + if round(fmin, 1) >= 0.: + ax.set_xlim(left=0) + tp.plot.utilities.set_locators(ax, y='null', x='linear') + + return + +def add_cum_kappa(ax, data, temperature=300, direction='avg', label=None, + main=True, invert=False, scale=False, colour=None, + fill=False, fillcolour=0.2, line=True, linestyle='-', + marker=None, verbose=False, **kwargs): + """Cumulates and plots kappa against frequency. + + Can plot data from multiple data dictionaries and directions. + Colour, linestyle etc. are looped, so if you have two datasets and + two directions, but only specify two colours, the first will apply + to the first direction in both datasets, whereas if you want one for + the first dataset and one for the second, you would repeat the first + colour twice and the second twice too. + + Arguments + --------- + + ax : axes + axes to plot on. + data : dict or list + (list of sets of) Phono3py data including: + + temperature : float, optional + temperature in K (finds nearest). Default: 300. + + mode_kappa: array-like + frequency and q-point decomposed lattice thermal + conductivity. + frequency : array-like + frequencies. + temperature : array-like + temperature. + + direction : str or list, optional + (list of) direction(s) from anisotropic data, accepts x-z/ a-c or + average/ avg. Default: average. + label : str, optional + (list of) legend label(s). Defaults to $\mathregular{\kappa_l}$ + if there is only one line plotted, or direction if there are + more. + + main : bool, optional + set ticks, labels, limits. Default: True. + invert : bool, optional + plot frequency on y axis. Default: False. + scale : bool, optional + if main, scale to percent, else scale to axis limits. + Default: True. + + colour : str or list, optional + (list of) hex or named line colour(s). + Default: default colour cycle. + fill : bool, optional + fill below lines. Default: False. + fillcolour : int or str or list, optional + if a float from 0-1 and colour in #RRGGBB format, sets + fill colour opacity. Otherwise treats it as a colour. + Default: 0.2. + line : bool, optional + plot lines. Default: True. + linestyle : str or list, optional + (list of) linestyle(s). Default: "-". + marker : str or list, optional + (list of) markers. Default: None. + + verbose : bool, optional + Write actual temperature used if applicable. + Default: False. + kwargs + keyword arguments passed to matplotlib.pyplot.fill_between + if filled or matplotlib.pyplot.plot otherwise. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Default: + + rasterized: False + + Returns + ------- + + None + adds plot directly to ax. + """ + + # defaults + + defkwargs = {'rasterized': False} + + if conf is None or 'frequency_cum_kappa_kwargs' not in conf or \ + conf['frequency_cum_kappa_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['frequency_cum_kappa_kwargs'], **kwargs} + + # input checks + + for name, value in zip(['main', 'invert', 'scale', 'fill', 'line'], + [ main, invert, scale, fill, line]): + assert isinstance(value, bool), '{} must be True or False.'.format(name) + assert fill or line, 'fill or line or both must be True.' + + # data formatting and calculation + + if isinstance(direction, str): + direction = [direction] + if isinstance(data, dict): + data = [data] + if colour is None: + colour = plt.rcParams['axes.prop_cycle'].by_key()['color'] + elif isinstance(colour, str): + colour = [colour] + if fillcolour is None: + fillcolour = plt.rcParams['axes.prop_cycle'].by_key()['color'] + elif isinstance(fillcolour, (str, float, int)): + fillcolour = [fillcolour] + if isinstance(linestyle, str): + linestyle = [linestyle] + if marker is None or isinstance(marker, str): + marker = [marker] + if label is None: + if len(data) == 1 and len(direction) == 1: + label = ['$\mathregular{\kappa_l}$'] + else: + label = direction + elif isinstance(label, str): + label = [label] + + fmax, kmax = None, None + i = 0 + + for dat in data: + for d in direction: + data2 = tp.data.utilities.resolve(dat, 'mode_kappa', + temperature=temperature, + direction=d) + k = np.ravel(data2['mode_kappa']) + f = np.ravel(data2['frequency']) + + f, k = tp.calculate.cumulate(f, k) + + if fmax is None or fmax < f[-1]: + fmax = f[-1] + if kmax is None or kmax < k[-1]: + kmax = 100 if main and scale else k[-1] + + f = np.append(f, 100*f[-1]) + k = np.append(k, k[-1]) + + if scale: + axscale = [0, 100] if main else None + axis = 'x' if invert else 'y' + k = tp.plot.utilities.scale_to_axis(ax, k, scale=axscale, axis=axis) + + colour1 = colour[i % len(colour)] + fillcolour1 = fillcolour[i % len(fillcolour)] + linestyle1 = linestyle[i % len(linestyle)] + marker1 = marker[i % len(marker)] + label1 = label[i % len(label)] + + # colour + # Tries to read the colour as an rgb code, then alpha value. + + if fill: + try: + fillcolour2 = mpl.colors.to_rgba(colour1, fillcolour1) + except ValueError: + if isinstance(colour1, list) and \ + isinstance(fillcolour1, (float, int)) and \ + fillcolour1 >= 0 and fillcolour1 <= 1: + fillcolour2 = colour1 + if len(colour1) == 3: + fillcolour2.append(fillcolour1) + elif len(colour1) == 4: + fillcolour2[3] = fillcolour1 + else: + fillcolour2 = fillcolour1 + + # plotting + + if fill and line: + if invert: + ax.plot(k, f, color=colour1, linestyle=linestyle1, + marker=marker1, label=label1, **kwargs) + ax.fill_between(k, f, facecolor=fillcolour2, linewidth=0) + else: + ax.plot(f, k, color=colour1, linestyle=linestyle1, + marker=marker1, label=label1, **kwargs) + ax.fill_between(f, k, facecolor=fillcolour2) + + elif fill and not line: + if invert: + ax.fill_between(k, f, facecolor=fillcolour2, **kwargs) + else: + ax.fill_between(f, k, facecolor=fillcolour2, **kwargs) + + else: + if invert: + ax.plot(k, f, color=colour1, linestyle=linestyle1, + marker=marker1, label=label1, **kwargs) + else: + ax.plot(f, k, color=colour1, linestyle=linestyle1, + marker=marker1, label=label1, **kwargs) + + i += 1 + + if verbose: + print('Using {} {}.'.format(data2['meta']['temperature'], + data2['meta']['units']['temperature'])) + + # axes formatting + + if main: + if invert: + axlabels = tp.settings.inverted_labels() + if scale: + ax.set_xlabel(axlabels['cumulative_percent']) + else: + ax.set_xlabel(axlabels['cumulative_kappa']) + ax.tick_params(axis='y', labelleft=False) + ax.set_xlim(0, kmax) + ax.set_ylim(0, fmax) + + else: + axlabels = tp.settings.labels() + if scale: + ax.set_ylabel(axlabels['cumulative_percent']) + else: + ax.set_ylabel(axlabels['cumulative_kappa']) + ax.set_xlabel(axlabels['frequency']) + ax.set_ylim(0, kmax) + ax.set_xlim(0, fmax) + + tp.plot.utilities.set_locators(ax, x='linear', y='linear') + + return + +def add_waterfall(ax, data, quantity, xquantity='frequency', temperature=300, + direction='avg', main=True, invert=False, colour='viridis', + verbose=False, **kwargs): + """Adds a waterfall plot of quantities against frequency. + + Has an option to change the x-quantity. + + Arguments + --------- + + ax : axes + axes to plot on. + data : dict + data including frequency and quantity. + quantity : str + y-axis quantity. Accepts frequency, gamma, group_velocity, + gv_by_gv, heat_capacity, lifetime, mean_free_path, + mode_kappa, occupation or ph_ph_strength. + + xquantity : str, optional + x-axis quantity. Accepts frequency, gamma, group_velocity, + gv_by_gv, heat_capacity, lifetime, mean_free_path, + mode_kappa, occupation or ph_ph_strength. + Default: frequency. + temperature : float, optional + temperature in K. Default: 300. + direction : str, optional + direction from anisotropic data, accepts x-z/ a-c or + average/ avg. Default: average. + + main : bool, optional + set ticks, labels, limits. Default: True. + invert : bool, optional + invert x- and y-axes. Default: False. + + colour : colourmap or str or array-like or dict, optional + colourmap or colourmap name or list of colours (one for + each band or one for each point) or two colours for a + linear colourmap (required hex or rgb or named colours) or + a dictionary with cmin and cmax keys or a single colour. + Default: viridis. + + verbose : bool, optional + Write actual temperature used if applicable. + Default: False. + kwargs + keyword arguments passed to matplotlib.pyplot.scatter. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + alpha: 0.3 + s: 2 + edgecolors: black + linewidth: 0 + marker: '.' + rasterized: True + + Returns + ------- + + None + adds plot directly to ax. + """ + + # defaults + + defkwargs = {'alpha': 0.3, + 's': 2, + 'edgecolors': 'black', + 'linewidth': 0, + 'marker': '.', + 'rasterized': True} + + if conf is None or 'waterfall_kwargs' not in conf or \ + conf['waterfall_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['waterfall_kwargs'], **kwargs} + + # input checks + + for name, value in zip(['main', 'invert'], + [ main, invert]): + assert isinstance(value, bool), '{} must be True or False.'.format(name) + + # data formatting + + tnames = tp.settings.to_tp() + if invert: quantity, xquantity = xquantity, quantity + quantity = tnames[quantity] if quantity in tnames else quantity + xquantity = tnames[xquantity] if xquantity in tnames else xquantity + if quantity == 'lattice_thermal_conductivity': quantity = 'mode_kappa' + if xquantity == 'lattice_thermal_conductivity': xquantity = 'mode_kappa' + + data = tp.data.utilities.resolve(data, [quantity, xquantity], + temperature=temperature, + direction=direction) + if verbose and 'temperature' in data['meta']: + print('Using {} {}.'.format(data['meta']['temperature'], + data['meta']['units']['temperature'])) + x = np.ravel(data[xquantity]) + y = np.abs(np.ravel(data[quantity])) + + # colour + # Tries to read as a colourmap name or colourmap object or list of + # colours (of varying formats), one per band, and assigns + # appropriately, or just two colours generate a linear colourmap, or + # a dictionary with cmin and cmax keys. Otherwise leaves as is, + # which is appropriate for a single colour or colour per point. + + s = np.shape(data[xquantity]) + try: + colour = mpl.cm.get_cmap(colour) + colours = [colour(i) for i in np.linspace(0, 1, s[1])] + colours = np.tile(colours, (s[0], 1)) + except ValueError: + if isinstance(colour, mpl.colors.ListedColormap): + colours = [colour(i) for i in np.linspace(0, 1, s[1])] + colours = np.tile(colours, (s[0], 1)) + elif isinstance(colour, str) and colour == 'skelton': + colour = tp.plot.colour.skelton() + colours = [colour(i) for i in np.linspace(0, 1, s[1])] + colours = np.tile(colours, (s[0], 1)) + elif isinstance(colour, list) or isinstance(colour, np.ndarray): + if len(colour) == s[1]: + if np.ndim(colour) == 1: + colours = np.tile(colour, s[0]) + elif np.ndim(colour) == 2: + colours = np.tile(colour, (s[0], 1)) + elif len(colour) == 2: + colour = tp.plot.colour.linear(cmin=colour[0], cmax=colour[1]) + colours = [colour(i) for i in np.linspace(0, 1, s[1])] + colours = np.tile(colours, (s[0], 1)) + elif isinstance(colour, dict): + colour = tp.plot.colour.linear(**colour) + colours = [colour(i) for i in np.linspace(0, 1, s[1])] + colours = np.tile(colours, (s[0], 1)) + else: + colours = colour + + # plotting + + ax.scatter(x, y, facecolor=colours, **kwargs) + + # axes formatting + + if main: + data[xquantity] = x + data[quantity] = y + format_waterfall(ax, data, quantity, xquantity) + if invert: + axlabels = tp.settings.inverted_labels() + ax.set_xlabel(axlabels[xquantity]) + ax.tick_params(axis='y', labelleft=False) + else: + axlabels = tp.settings.labels() + ax.set_xlabel(axlabels[xquantity]) + ax.set_ylabel(axlabels[quantity]) + + return + +def add_projected_waterfall(ax, data, quantity, projected, + xquantity='frequency', temperature=300, + direction='avg', main=True, invert=False, + colour='viridis', cmin=None, cmax=None, + cscale=None, unoccupied='grey', verbose=False, + **kwargs): + """Adds a waterfall plot against frequency with a colour axis. + + Has an option to change the x-quantity. + + Arguments + --------- + + ax : axes + axes to plot on. + data : dict + data including frequency and quantity. + quantity : str + y-axis quantity. Accepts frequency, gamma, group_velocity, + gv_by_gv, heat_capacity, lifetime, mean_free_path, + mode_kappa, occupation or ph_ph_strength. + projected : str + colour-axis quantity. Accepts frequency, gamma, + group_velocity, gv_by_gv, heat_capacity, lifetime, + mean_free_path, mode_kappa, occupation or ph_ph_strength. + + xquantity : str, optional + x-axis quantity. Accepts frequency, gamma, group_velocity, + gv_by_gv, heat_capacity, lifetime, mean_free_path, + mode_kappa, occupation or ph_ph_strength. + Default: frequency. + temperature : float, optional + temperature in K. Default: 300. + direction : str, optional + direction from anisotropic data, accepts x-z/ a-c or + average/ avg. Default: average. + + main : bool, optional + set ticks, labels, limits. Default: True. + invert : bool, optional + invert x- and y-axes. Default: False. + + colour : colourmap or str or array-like or dict, optional + colourmap or colourmap name or highlight colour or + highlight, min, max colours in that order, or dictionary + with cmid and cmin and/or cmax keys. Colour format must be + hex or rgb (array) or a named colour recognised by + matplotlib. Default: viridis. + cmin : float, optional + colour scale minimum. Default: display 99 % data. + cmax : float, optional + colour scale maximum. Default: display 99.9 % data. + cscale : str optional + override colour scale (linear/ log). Default: None. + unoccupied : str or array-like, optional + if the colour variable is occupation, values below 1 are + coloured in this colour. If set to None, or cmin is set, + this feature is turned off. Default: grey. + + verbose : bool, optional + Write actual temperature used if applicable. + Default: False. + kwargs + keyword arguments passed to matplotlib.pyplot.scatter. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + alpha: 0.3 + s: 2 + edgecolors: black + linewidth: 0 + marker: . + rasterized: True + + Returns + ------- + + colorbar + colourbar for projected data. + """ + + from copy import copy + + # defaults + + defkwargs = {'alpha': 0.3, + 's': 2, + 'edgecolors': 'black', + 'linewidth': 0, + 'marker': '.', + 'rasterized': True} + + if conf is None or 'projected_waterall_kwargs' not in conf or \ + conf['projected_waterfall_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['projected_waterfall_kwargs'], **kwargs} + + # input checks + + for name, value in zip(['main', 'invert'], + [ main, invert]): + assert isinstance(value, bool), '{} must be True or False.'.format(name) + + # data formatting + + if quantity == 'kappa': quantity = 'mode_kappa' + if xquantity == 'kappa': xquantity = 'mode_kappa' + if projected == 'kappa': projected = 'mode_kappa' + tnames = tp.settings.to_tp() + axlabels = tp.settings.labels() + if invert: quantity, xquantity = xquantity, quantity + quantity = tnames[quantity] if quantity in tnames else quantity + xquantity = tnames[xquantity] if xquantity in tnames else xquantity + projected = tnames[projected] if projected in tnames else projected + + data = tp.data.utilities.resolve(data, [quantity, xquantity, projected], + temperature=temperature, + direction=direction) + if verbose and 'temperature' in data['meta']: + print('Using {} {}.'.format(data['meta']['temperature'], + data['meta']['units']['temperature'])) + x = np.ravel(data[xquantity]) + y = np.abs(np.ravel(data[quantity])) + c = np.abs(np.ravel(data[projected])) + + cmap = tp.plot.utilities.parse_colours(colour) + cnorm, extend = tp.plot.utilities.colour_scale(c, projected, cmap, cmin, + cmax, cscale, unoccupied) + + # plotting + + scat = ax.scatter(x, y, c=c, norm=cnorm, cmap=cmap, **kwargs) + + # axes formatting + + cbar = plt.colorbar(scat, extend=extend) + cbar.set_alpha(1) + cbar.set_label(axlabels[projected]) + tp.plot.utilities.set_locators(cbar.ax, y=cbar.ax.yaxis.get_scale()) + cbar.draw_all() + + if main: + data[xquantity] = x + data[quantity] = y + format_waterfall(ax, data, quantity, xquantity) + if invert: + axlabels = tp.settings.inverted_labels() + ax.set_xlabel(axlabels[xquantity]) + ax.tick_params(axis='y', labelleft=False) + else: + axlabels = tp.settings.labels() + ax.set_xlabel(axlabels[xquantity]) + ax.set_ylabel(axlabels[quantity]) + + return cbar + +def add_density(ax, data, quantity, xquantity='frequency', temperature=300, + direction='avg', main=True, invert=False, colour='Blues', + verbose=False, **kwargs): + """Adds a density plot of quantities against frequency. + + Has an option to change the x-quantity. + + Arguments + --------- + + ax : axes + axes to plot on. + data : dict + data including frequency and quantity. + quantity : str + y-axis quantity. Accepts frequency, gamma, group_velocity, + gv_by_gv, heat_capacity, lifetime, mean_free_path, + mode_kappa, occupation or ph_ph_strength. + + xquantity : str, optional + x-axis quantity. Accepts frequency, gamma, group_velocity, + gv_by_gv, heat_capacity, lifetime, mean_free_path, + mode_kappa, occupation or ph_ph_strength. + Default: frequency. + temperature : float, optional + temperature in K. Default: 300. + direction : str, optional + direction from anisotropic data, accepts x-z/ a-c or + average/ avg. Default: average. + + main : bool, optional + set ticks, labels, limits. Default: True. + invert : bool, optional + invert x- and y-axes. Default: False. + + colour : colourmap or str or array-like or dict, optional + colourmap or colourmap name or highlight colour or + highlight, min, max colours in that order, or dictionary + with cmid and cmin and/or cmax keys. Colour format must be + hex or rgb (array) or a named colour recognised by + matplotlib. Default: Blues. + + verbose : bool, optional + Write actual temperature used if applicable. + Default: False. + kwargs + keyword arguments passed to matplotlib.pyplot.scatter. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + s: 1 + rasterized: True + + Returns + ------- + + None + adds plot directly to ax. + """ + + # defaults + + defkwargs = {'s': 20, + 'rasterized': True} + + if conf is None or 'density_kwargs' not in conf or \ + conf['density_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['density_kwargs'], **kwargs} + + # input checks + + for name, value in zip(['main', 'invert'], + [ main, invert]): + assert isinstance(value, bool), '{} must be True or False.'.format(name) + + # data formatting + + if quantity == 'kappa': quantity = 'mode_kappa' + if xquantity == 'kappa': xquantity = 'mode_kappa' + tnames = tp.settings.to_tp() + if invert: quantity, xquantity = xquantity, quantity + quantity = tnames[quantity] if quantity in tnames else quantity + xquantity = tnames[xquantity] if xquantity in tnames else xquantity + + data = tp.data.utilities.resolve(data, [quantity, xquantity], + temperature=temperature, + direction=direction) + if verbose and 'temperature' in data['meta']: + print('Using {} {}.'.format(data['meta']['temperature'], + data['meta']['units']['temperature'])) + x = np.ravel(data[xquantity]) + y = np.abs(np.ravel(data[quantity])) + mask = np.ma.masked_invalid(y).mask + x = np.ma.masked_where(mask, x).compressed() + y = np.ma.masked_where(mask, y).compressed() + xy = np.vstack([x,y]) + z = gaussian_kde(xy)(xy) + idx = z.argsort() + x_dens, y_dens, z_dens = x[idx], y[idx], z[idx] + + cmap = tp.plot.utilities.parse_colours(colour) + + # plotting + + ax.scatter(x_dens, y_dens, c=z_dens, cmap=cmap, **kwargs) + + # axes formatting + + if main: + data[xquantity] = x_dens + data[quantity] = y_dens + format_waterfall(ax, data, quantity, xquantity) + if invert: + axlabels = tp.settings.inverted_labels() + ax.set_xlabel(axlabels[xquantity]) + ax.tick_params(axis='y', labelleft=False) + else: + axlabels = tp.settings.labels() + ax.set_xlabel(axlabels[xquantity]) + ax.set_ylabel(axlabels[quantity]) + + return + +def format_waterfall(ax, data, yquantity, xquantity='frequency', + temperature=300, direction='avg', invert=False): + """Formats axes for waterfall plots. + + Arguments + --------- + + ax : axes + axes to format. + data : dict + data. + yquantity : str + y quantity name. + + xquantity : str, optional + x quantity name. Default: frequency. + temperature : float, optional + temperature in K. Default: 300. + direction : str, optional + direction from anisotropic data, accepts x-z/ a-c or + average/ avg. Default: average. + invert : bool, optional + invert x- and y-axes. Default: False. + + Returns + ------- + + None + formats ax directly. + """ + + + if invert: + xquantity, yquantity = yquantity, xquantity + + data2 = tp.data.utilities.resolve(data, [xquantity, yquantity], + temperature=temperature, + direction=direction) + data2 = {'x': np.ravel(data2[xquantity]), 'y': np.ravel(data2[yquantity])} + + limit = {'x': ax.set_xlim, 'y': ax.set_ylim} + loc = {} + lim = {} + + for axis, quantity in zip(['x', 'y'], [xquantity, yquantity]): + if quantity in ['frequency', 'heat_capacity']: + lim[axis] = [np.amin(data2[axis]), np.amax(data2[axis])] + limit[axis](lim[axis][0], lim[axis][1]) + loc[axis] = 'linear' + else: + data2[axis] = np.abs(data2[axis]) + sort = np.ma.masked_invalid(np.ma.masked_equal( + data2[axis], 0)).compressed() + sort = sort[sort.argsort()] + lim[axis] = [sort[int(round(len(sort)/100, 0))], + sort[int(round(len(sort)*99.9/100, 0))]] + limit[axis](lim[axis][0], lim[axis][1]) + loc[axis] = 'log' + + # dummy data to enable axis formatting before plotting + ax.scatter(lim['x'], lim['y'], alpha=0) + tp.plot.utilities.set_locators(ax, x=loc['x'], y=loc['y']) + + return diff --git a/tp/plot/heatmap.py b/tp/plot/heatmap.py index 6159a5e..5d949e9 100644 --- a/tp/plot/heatmap.py +++ b/tp/plot/heatmap.py @@ -1,839 +1,857 @@ -"""Heatmap plotters. - -``add_heatmap`` is a base function, which handles axes limits, colourbar -formatting and extra colourmap options compared to ``matplotlib.pyplot.pcolormesh``. -The other functions plot specific quantites using this function. - -Functions ---------- - - add_heatmap: - heatmap. - add_pfmap: - power factor vs temperature and carrier concentration. - add_pfdiff: - power factor difference vs temperature and carrier concentration. - add_ztmap: - ZT vs temperature and carrier concentration. - add_ztdiff: - ZT difference vs temperature and carrier concentration. - add_kappa_target: - kappa_l needed to reach a given ZT. -""" - -from copy import copy -import matplotlib as mpl -import matplotlib.pyplot as plt -import numpy as np -import os -import tp -import warnings -import yaml -from scipy.interpolate import interp2d - -warnings.filterwarnings('ignore', module='matplotlib') - -try: - filename = '{}/.config/tprc.yaml'.format(os.path.expanduser("~")) - with open(filename, 'r') as f: - conf = yaml.safe_load(f) -except yaml.parser.ParserError: - warnings.warn('Failed to read ~/.config/tprc.yaml') - conf = None -except FileNotFoundError: - conf = None - -def add_heatmap(ax, x, y, c, xinterp=None, yinterp=None, kind='linear', - xscale='linear', yscale='linear', cscale='linear', xmin=None, - xmax=None, ymin=None, ymax=None, cmin=None, cmax=None, - colour='viridis', undercolour=None, overcolour=None, **kwargs): - """Adds a heatmap to a set of axes. - - Formats limits, parses extra colourmap options, makes sure data - isn't obscured. - - Arguments - --------- - - ax : axes - axes to plot on. - x : array-like - x data. - y : array-like - y data. - c : array-like (shape: x, y) - colour data. - - xinterp : int, optional - density of interpolation. None turns it off. Default: None. - yinterp : int, optional - density of interpolation. None turns it off. Default: None. - kind : str, optional - interpolation kind. Default: linear. - - xscale : str, optional - x scale (linear or log). Default: linear. - yscale : str, optional - y scale (linear or log). Default: linear - cscale : str, optional - colour scale (linear or log). Default: linear. - xmin : float, optional - override x minimum. Default: None. - xmax : float, optional - override x maximum. Default: None. - ymin : float, optional - override y minimum. Default: None. - ymax : float, optional - override y maximum. Default: None. - cmin : float, optional - override colour scale minimum. Default: None. - cmax : float, optional - override colour scale maximum. Default: None. - - colour : colourmap or str or array-like or dict, optional - colourmap or colourmap name or highlight colour or - highlight, min, max colours in that order, or dictionary - with mid and min and/or max keys. Default: Blues. - undercolour : str or array-like, optional - colour for values under cmin. Default: None. - overcolour : str or array-like, optional - colour for values over cmax. Default: None. - - kwargs - keyword arguments passed to matplotlib.pyplot.pcolormesh. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - rasterized: True - - Returns - ------- - - colourbar - colourbar. - """ - - # defaults - - defkwargs = {'rasterized': True} - - if conf is None or 'heatmap_kwargs' not in conf or \ - conf['heatmap_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['heatmap_kwargs'], **kwargs} - - # data trimming - - x = np.array(x) - y = np.array(y) - c = np.array(c) - if xmin is None: xmin = np.nanmin(x) - if xmax is None: xmax = np.nanmax(x) - if ymin is None: ymin = np.nanmin(y) - if ymax is None: ymax = np.nanmax(y) - xi = np.where((x >= xmin) & (x <= xmax))[0] - yi = np.where((y >= ymin) & (y <= ymax))[0] - y = y[yi] - x = x[xi] - - try: - c = c[np.ix_(xi, yi)] - except IndexError: - c = c[np.ix_(xi[:-1], yi[:-1])] - - # colour - # Sets colourbar extension. - - extend = 'neither' - if cmin is None: - cmin = np.nanmin(c) - elif cmin > np.nanmin(c): - extend = 'min' - if cmax is None: - cmax = np.nanmax(c) - elif cmax < np.nanmax(c): - if extend == 'min': - extend = 'both' - else: - extend = 'max' - - if cscale == 'linear': - cnorm = mpl.colors.Normalize(vmin=cmin, vmax=cmax) - elif cscale == 'log': - cnorm = mpl.colors.LogNorm(vmin=cmin, vmax=cmax) - - # Tries to read as a colourmap or colourmap name, or uses a single - # #rrggbb colour as the highlight colour for a tp.plot.colour.uniform. - - try: - colours = copy(mpl.cm.get_cmap(colour)) - except ValueError: - if isinstance(colour, mpl.colors.ListedColormap): - colours = colour - elif isinstance(colour, str): - colours = tp.plot.colour.uniform(colour) - elif isinstance(colour, list): - colours = tp.plot.colour.uniform(*colour) - elif isinstance(colour, dict): - colours = tp.plot.colour.uniform(**colour) - else: - raise Exception('colour must be a colourmap, colourmap ' - 'name, single #rrggbb highlight colour or ' - 'highlight, min, max #rrggbb colours in ' - 'that order, or a dictionary with mid and ' - 'min and/or max keys.') - if undercolour is not None: - colours.set_under(undercolour) - if overcolour is not None: - colours.set_over(overcolour) - - # data interpolation - - if xinterp is not None or yinterp is not None: - cinterp = interp2d(x, y, np.transpose(c), kind=kind) - if xinterp is not None: - if xscale == 'linear': x = np.linspace(x[0], x[-1], xinterp) - if xscale == 'log': x = np.geomspace(x[0], x[-1], xinterp) - if yinterp is not None: - if yscale == 'linear': y = np.linspace(y[0], y[-1], yinterp) - if yscale == 'log': y = np.geomspace(y[0], y[-1], yinterp) - x = np.array(x) - y = np.array(y) - c = cinterp(x, y) - else: - c = np.transpose(c) - - # ensure all data is shown - if len(x) == len(c[0]): - x = list(x) - if xscale == 'linear': - x.append(2 * x[-1] - x[-2]) - elif xscale =='log': - x.append(x[-1] ** 2 / x[-2]) - if len(y) == len(c): - y = list(y) - if yscale == 'linear': - y.append(2 * y[-1] - y[-2]) - elif yscale =='log': - y.append(y[-1] ** 2 / y[-2]) - - # plotting - heat = ax.pcolormesh(x, y, c, cmap=colours, norm=cnorm, **kwargs) - fig = ax.get_figure() - if 'dos' in fig.__dict__ and fig.__dict__['dos']: - # place colourbar outside dos - cbar = plt.colorbar(heat, extend=extend) - else: - cbar = plt.colorbar(heat, ax=ax, extend=extend) - - # axes formatting - tp.plot.utilities.set_locators(ax, x=xscale, y=yscale) - tp.plot.utilities.set_locators(cbar.ax, y=cscale) - - ax.set_xlim(x[0], x[-1]) - ax.set_ylim(y[0], y[-1]) - - return cbar - -def add_pfmap(ax, data, direction='avg', xinterp=200, yinterp=200, - kind='linear', xmin=None, xmax=None, ymin=None, ymax=None, - cmin=None, cmax=None, colour='viridis', **kwargs): - """Convenience wrapper for plotting power factor heatmaps. - - Calculates power factor, plots and formats labels etc. - - Arguments - --------- - - ax : axes - axes to plot on. - data : dict - dictionary containing temperature and doping, and either - power_factor or conductivity and seebeck. - - direction : str, optional - crystal direction, accepts x-z/ a-c or average/ avg. - Default: average. - - xinterp : int, optional - density of interpolation. None turns it off. Default: 200. - yinterp : int, optional - density of interpolation. None turns it off. Default: 200. - kind : str, optional - interpolation kind. Default: linear. - - xmin : float, optional - override temperature minimum. Default: None. - xmax : float, optional - override temperature maximum. Default: None. - ymin : float, optional - override doping minimum. Default: None. - ymax : float, optional - override doping maximum. Default: None. - cmin : float, optional - override ZT minimum. Default: None. - cmax : float, optional - override ZT maximum. Default: None. - colour : colourmap or str or array-like, optional - colourmap or colourmap name; or key colour or min and max - RGB colours to generate a colour map. Default: viridis. - - kwargs - keyword arguments passed to matplotlib.pyplot.pcolormesh. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - rasterized: True - - Returns - ------- - - colourbar - colourbar. - """ - - # defaults - - defkwargs = {'rasterized': True} - - if conf is None or 'pfmap_kwargs' not in conf or \ - conf['pfmap_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['pfmap_kwargs'], **kwargs} - - equants = ['conductivity', 'seebeck'] - - # data formatting - - if 'power_factor' in data: - data = tp.data.resolve.resolve(data, 'power_factor', direction=direction) - else: - data = tp.data.resolve.resolve(data, equants, direction=direction) - data = tp.calculate.power_factor_fromdict(data, use_tprc=True) - - # plotting - - cbar = add_heatmap(ax, data['temperature'], list(np.abs(data['doping'])), - data['power_factor'], xinterp=xinterp, yinterp=yinterp, - kind=kind, yscale='log', xmin=xmin, xmax=xmax, - ymin=ymin, ymax=ymax, cmin=cmin, cmax=cmax, - colour=colour, **kwargs) - - # axes formatting - - labels = tp.settings.labels() - ax.set_xlabel(labels['temperature']) - ax.set_ylabel(labels['doping']) - cbar.set_label(labels['power_factor']) - - return cbar - -def add_pfdiff(ax, data1, data2, direction='avg', xinterp=200, yinterp=200, - kind='linear', xmin=None, xmax=None, ymin=None, ymax=None, - cmin=None, cmax=None, colour1='#800080', colour2='#FF8000', - midcolour='#FFFFFF', label1=None, label2=None, **kwargs): - """Plots a difference of two power factors heatmap. - - Calculates power factor, plots and formats labels etc. - - Arguments - --------- - - ax : axes - axes to plot on. - data(1,2) : dict - dictionaries containing temperature and doping, and either - power_factor or conductivity and seebeck. The result is - data1 - data2. - - direction : str, optional - crystal direction, accepts x-z/ a-c or average/ avg. - Default: average. - - xinterp : int, optional - density of interpolation. None turns it off. Default: 200. - yinterp : int, optional - density of interpolation. None turns it off. Default: 200. - kind : str, optional - interpolation kind. Default: linear. - - xmin : float, optional - override temperature minimum. Default: None. - xmax : float, optional - override temperature maximum. Default: None. - ymin : float, optional - override doping minimum. Default: None. - ymax : float, optional - override doping maximum. Default: None. - cmin : float, optional - override ZT minimum. Default: None. - cmax : float, optional - override ZT maximum. Default: None. - colour(1,2) : str, optional - #RRGGBB colours for data(1,2). Default: #800080, #FF8000. - midcolour : str, optional - colour at 0 difference. Default: #FFFFFF. - label(1,2) : str, optional - labels for data(1,2) to go in a legend. Default: None. - - kwargs - keyword arguments passed to matplotlib.pyplot.pcolormesh. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - rasterized: True - - Returns - ------- - - colourbar - colourbar. - list - legend handles. - list - legend labels. - """ - - # defaults - - defkwargs = {'rasterized': True} - - if conf is None or 'pfdiff_kwargs' not in conf or \ - conf['pfdiff_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['pfdiff_kwargs'], **kwargs} - - equants = ['conductivity', 'seebeck'] - - # data formatting - - data = [data1, data2] - for i in [0, 1]: - data[i]['doping'] = np.abs(data[i]['doping']) - if 'power_factor' in data[i]: - data[i] = tp.data.resolve.resolve(data[i], 'power_factor', - direction=direction) - else: - data[i] = tp.data.resolve.resolve(data[i], equants, - direction=direction) - data[i] = tp.calculate.power_factor_fromdict(data[i], use_tprc=True) - - data[0], data[1] = tp.calculate.interpolate(*data, dependent='temperature', - keys1='power_factor', - keys2='power_factor') - data[0], data[1] = tp.calculate.interpolate(*data, dependent='doping', - keys1='power_factor', axis1=1, - keys2='power_factor', axis2=1) - diff = np.subtract(data[0]['power_factor'], data[1]['power_factor']) - dmin, dmax = np.nanmin(diff), np.nanmax(diff) - mid = dmin / (dmin - dmax) - - # colours - - # legend handles and labels - h = [mpl.patches.Patch(facecolor=colour1, label=label1), - mpl.patches.Patch(facecolor=colour2, label=label2)] - l = [label1, label2] - - # if one is uniformly less than the other, its colour doesn't show - if dmin > 0: - colour2 = midcolour - elif dmax < 0: - colour1 = midcolour - - colour = tp.plot.colour.elbow(cmin=colour2, cmax=colour1, cmid=midcolour, - midpoint=mid) - - # plotting - - cbar = add_heatmap(ax, data[0]['temperature'], list(data[0]['doping']), - diff, xinterp=xinterp, yinterp=yinterp, kind=kind, - yscale='log', xmin=xmin, xmax=xmax, ymin=ymin, - ymax=ymax, cmin=cmin, cmax=cmax, colour=colour, - **kwargs) - - # axes formatting - - labels = tp.settings.labels() - ax.set_xlabel(labels['temperature']) - ax.set_ylabel(labels['doping']) - cbar.set_label('$\Delta$ '+labels['power_factor']) - - return cbar, h, l - -def add_ztmap(ax, data, kdata=None, direction='avg', xinterp=200, - yinterp=200, kind='linear', xmin=None, xmax=None, ymin=None, - ymax=None, cmin=None, cmax=None, colour='viridis', **kwargs): - """Convenience wrapper for plotting ZT heatmaps. - - Calculates ZT, plots and formats labels etc. - - Arguments - --------- - - ax : axes - axes to plot on. - data : dict - dictionary containing temperature and doping, and either zt - or conductivity, seebeck and electronic_thermal_conductivity. - - kdata : dict or int or float, optional - dictionary containing lattice_thermal_conductivity and - temperature. Ignored if zt in data. Can specify a constant - value instead. Default: 1. - direction : str, optional - crystal direction, accepts x-z/ a-c or average/ avg. - Default: average. - - xinterp : int, optional - density of interpolation. None turns it off. Default: 200. - yinterp : int, optional - density of interpolation. None turns it off. Default: 200. - kind : str, optional - interpolation kind. Default: linear. - - xmin : float, optional - override temperature minimum. Default: None. - xmax : float, optional - override temperature maximum. Default: None. - ymin : float, optional - override doping minimum. Default: None. - ymax : float, optional - override doping maximum. Default: None. - cmin : float, optional - override ZT minimum. Default: None. - cmax : float, optional - override ZT maximum. Default: None. - colour : colourmap or str or array-like, optional - colourmap or colourmap name; or key colour or min and max - RGB colours to generate a colour map. Default: viridis. - - kwargs - keyword arguments passed to matplotlib.pyplot.pcolormesh. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - rasterized: True - - Returns - ------- - - colourbar - colourbar. - """ - - # defaults - - defkwargs = {'rasterized': True} - - if conf is None or 'ztmap_kwargs' not in conf or \ - conf['ztmap_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['ztmap_kwargs'], **kwargs} - - ltc = 'lattice_thermal_conductivity' - equants = ['conductivity', 'seebeck', 'electronic_thermal_conductivity'] - - # data formatting - - if 'zt' in data: - data = tp.data.resolve.resolve(data, 'zt', direction=direction) - else: - data = tp.data.resolve.resolve(data, equants, direction=direction) - - if not isinstance(kdata, (int, float)): - kdata = tp.data.resolve.resolve(kdata, ltc, direction=direction) - data, kdata = tp.calculate.interpolate(data, kdata, 'temperature', - equants, ltc, kind='cubic') - data[ltc] = kdata[ltc] - - else: - data[ltc] = kdata * np.ones(len(data['temperature'])) - data['meta']['kappa_source'] = 'Set to {} W m^-1 K^-1'.format(kdata) - - data = tp.calculate.zt_fromdict(data, use_tprc=True) - - # plotting - - cbar = add_heatmap(ax, data['temperature'], list(np.abs(data['doping'])), - data['zt'], xinterp=xinterp, yinterp=yinterp, kind=kind, - yscale='log', xmin=xmin, xmax=xmax, ymin=ymin, - ymax=ymax, cmin=cmin, cmax=cmax, colour=colour, - **kwargs) - - # axes formatting - - labels = tp.settings.labels() - ax.set_xlabel(labels['temperature']) - ax.set_ylabel(labels['doping']) - cbar.set_label(labels['zt']) - - return cbar - -def add_ztdiff(ax, data1, data2, kdata1=None, kdata2=None, direction='avg', - xinterp=200, yinterp=200, kind='linear', xmin=None, xmax=None, - ymin=None, ymax=None, cmin=None, cmax=None, colour1='#800080', - colour2='#FF8000', midcolour='#FFFFFF', label1=None, - label2=None, **kwargs): - """Plots a difference of two ZTs heatmap. - - Calculates ZT, plots and formats labels etc. - - Arguments - --------- - - ax : axes - axes to plot on. - data(1,2) : dict - dictionaries containing temperature and doping, and either - zt or conductivity, seebeck and electronic_thermal_conductivity. - The result is data1 - data2. - - kdata(1,2) : dict or int or float, optional - dictionaries containing lattice_thermal_conductivity and - temperature. Ignored if zt in data. Can specify constant - values instead. Default: 1. - direction : str, optional - crystal direction, accepts x-z/ a-c or average/ avg. - Default: average. - - xinterp : int, optional - density of interpolation. None turns it off. Default: 200. - yinterp : int, optional - density of interpolation. None turns it off. Default: 200. - kind : str, optional - interpolation kind. Default: linear. - - xmin : float, optional - override temperature minimum. Default: None. - xmax : float, optional - override temperature maximum. Default: None. - ymin : float, optional - override doping minimum. Default: None. - ymax : float, optional - override doping maximum. Default: None. - cmin : float, optional - override ZT minimum. Default: None. - cmax : float, optional - override ZT maximum. Default: None. - colour(1,2) : str, optional - #RRGGBB colours for data(1,2). Default: #800080, #FF8000. - midcolour : str, optional - colour at 0 difference. Default: #FFFFFF. - label(1,2) : str, optional - labels for data(1,2) to go in a legend. Default: None. - - kwargs - keyword arguments passed to matplotlib.pyplot.pcolormesh. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - rasterized: True - - Returns - ------- - - colourbar - colourbar. - list - legend handles. - list - legend labels. - """ - - # defaults - - defkwargs = {'rasterized': True} - - if conf is None or 'ztdiff_kwargs' not in conf or \ - conf['ztdiff_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['ztdiff_kwargs'], **kwargs} - - ltc = 'lattice_thermal_conductivity' - equants = ['conductivity', 'seebeck', 'electronic_thermal_conductivity'] - - # data formatting - - data = [data1, data2] - kdata = [kdata1, kdata2] - for i in [0, 1]: - data[i]['doping'] = np.abs(data[i]['doping']) - if 'zt' in data[i]: - data[i] = tp.data.resolve.resolve(data[i], 'zt', - direction=direction) - else: - data[i] = tp.data.resolve.resolve(data[i], equants, - direction=direction) - if not isinstance(kdata[i], (int, float)): - kdata[i] = tp.data.resolve.resolve(kdata[i], ltc, - direction=direction) - data[i], kdata[i] = tp.calculate.interpolate(data[i], kdata[i], - 'temperature', - equants, ltc, - kind='cubic') - data[i][ltc] = kdata[i][ltc] - - else: - data[ltc] = kdata[i] * np.ones(len(data[i]['temperature'])) - data['meta']['kappa_source'] = 'Set to {} W m^-1 K^-1'.format(kdata[i]) - - data[i] = tp.calculate.zt_fromdict(data[i], use_tprc=True) - - data[0], data[1] = tp.calculate.interpolate(*data, dependent='temperature', - keys1='zt', keys2='zt') - data[0], data[1] = tp.calculate.interpolate(*data, dependent='doping', - keys1='zt', axis1=1, - keys2='zt', axis2=1) - diff = np.subtract(data[0]['zt'], data[1]['zt']) - dmin, dmax = np.nanmin(diff), np.nanmax(diff) - mid = dmin / (dmin - dmax) - - # colours - - # legend handles and labels - h = [mpl.patches.Patch(facecolor=colour1, label=label1), - mpl.patches.Patch(facecolor=colour2, label=label2)] - l = [label1, label2] - - # if one is uniformly less than the other, its colour doesn't show - if dmin > 0: - colour2 = midcolour - elif dmax < 0: - colour1 = midcolour - - colour = tp.plot.colour.elbow(cmin=colour2, cmax=colour1, cmid=midcolour, - midpoint=mid) - - # plotting - - cbar = add_heatmap(ax, data[0]['temperature'], list(data[0]['doping']), - diff, xinterp=xinterp, yinterp=yinterp, kind=kind, - yscale='log', xmin=xmin, xmax=xmax, ymin=ymin, - ymax=ymax, cmin=cmin, cmax=cmax, colour=colour, - **kwargs) - - # axes formatting - - labels = tp.settings.labels() - ax.set_xlabel(labels['temperature']) - ax.set_ylabel(labels['doping']) - cbar.set_label('$\Delta$ '+labels['zt']) - - return cbar, h, l - -def add_kappa_target(ax, data, zt=2, direction='avg', xinterp=200, - yinterp=200, kind='linear', xmin=None, xmax=None, - ymin=None, ymax=None, cmin=0, cmax=None, colour='viridis', - negativecolour='grey', **kwargs): - """Plots a heatmap of k_latt required for a target ZT - - Calculates lattice thermal conductivity, plots and formats labels - etc. May be useful to screen materials to calculate kappa_l for. - - Arguments - --------- - - ax : axes - axes to plot on. - data : dict - dictionary containing temperature and doping, and either zt - or conductivity, seebeck and electronic_thermal_conductivity. - - zt : float, optional - target ZT. Default: 2. - direction : str, optional - crystal direction, accepts x-z/ a-c or average/ avg. - Default: average. - - xinterp : int, optional - density of interpolation. None turns it off. Default: 200. - yinterp : int, optional - density of interpolation. None turns it off. Default: 200. - kind : str, optional - interpolation kind. Default: linear. - - xmin : float, optional - override temperature minimum. Default: None. - xmax : float, optional - override temperature maximum. Default: None. - ymin : float, optional - override doping minimum. Default: None. - ymax : float, optional - override doping maximum. Default: None. - cmin : float, optional - override kappa minimum. Default: 0. - cmax : float, optional - override kappa maximum. Default: None. - colour : colourmap or str or array-like, optional - colourmap or colourmap name; or key colour or min and max - RGB colours to generate a colour map. Default: viridis. - negativecolour : str or array-like, optional - colour for values under cmin. Default: grey. - - kwargs - keyword arguments passed to matplotlib.pyplot.pcolormesh. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - rasterized: True - - Returns - ------- - - colourbar - colourbar. - """ - - # defaults - - defkwargs = {'rasterized': True} - - if conf is None or 'kappa_target_kwargs' not in conf or \ - conf['kappa_target_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['kappa_target_kwargs'], **kwargs} - - ltc = 'lattice_thermal_conductivity' - equants = ['conductivity', 'seebeck', 'electronic_thermal_conductivity'] - # data formatting - - data = tp.data.resolve.resolve(data, equants, direction=direction) - data['zt'] = zt - - data = tp.calculate.kl_fromdict(data, use_tprc=False) - - # plotting - - cbar = add_heatmap(ax, data['temperature'], list(np.abs(data['doping'])), - data[ltc], xinterp=xinterp, yinterp=yinterp, kind=kind, - yscale='log', xmin=xmin, xmax=xmax, ymin=ymin, - ymax=ymax, cmin=cmin, cmax=cmax, colour=colour, - undercolour=negativecolour, **kwargs) - - # axes formatting - - labels = tp.settings.labels() - ax.set_xlabel(labels['temperature']) - ax.set_ylabel(labels['doping']) - cbar.set_label(labels[ltc]) - - return cbar +"""Heatmap plotters. + +``add_heatmap`` is a base function, which handles axes limits, colourbar +formatting and extra colourmap options compared to ``matplotlib.pyplot.pcolormesh``. +The other functions plot specific quantites using this function. + +Functions +--------- + + add_heatmap: + heatmap. + add_pfmap: + power factor vs temperature and carrier concentration. + add_pfdiff: + power factor difference vs temperature and carrier concentration. + add_ztmap: + ZT vs temperature and carrier concentration. + add_ztdiff: + ZT difference vs temperature and carrier concentration. + add_kappa_target: + kappa_l needed to reach a given ZT. +""" + +from copy import copy +import matplotlib as mpl +import matplotlib.pyplot as plt +import numpy as np +import os +import tp +import warnings +import yaml +from scipy.interpolate import interp2d + +warnings.filterwarnings('ignore', module='matplotlib') + +try: + filename = '{}/.config/tprc.yaml'.format(os.path.expanduser("~")) + with open(filename, 'r') as f: + conf = yaml.safe_load(f) +except yaml.parser.ParserError: + warnings.warn('Failed to read ~/.config/tprc.yaml') + conf = None +except FileNotFoundError: + conf = None + +def add_heatmap(ax, x, y, c, xinterp=None, yinterp=None, kind='linear', + xscale='linear', yscale='linear', cscale='linear', xmin=None, + xmax=None, ymin=None, ymax=None, cmin=None, cmax=None, + colour='viridis', undercolour=None, overcolour=None, **kwargs): + """Adds a heatmap to a set of axes. + + Formats limits, parses extra colourmap options, makes sure data + isn't obscured. + + Arguments + --------- + + ax : axes + axes to plot on. + x : array-like + x data. + y : array-like + y data. + c : array-like (shape: x, y) + colour data. + + xinterp : int, optional + density of interpolation. None turns it off. Default: None. + yinterp : int, optional + density of interpolation. None turns it off. Default: None. + kind : str, optional + interpolation kind. Default: linear. + + xscale : str, optional + x scale (linear or log). Default: linear. + yscale : str, optional + y scale (linear or log). Default: linear + cscale : str, optional + colour scale (linear or log). Default: linear. + xmin : float, optional + override x minimum. Default: None. + xmax : float, optional + override x maximum. Default: None. + ymin : float, optional + override y minimum. Default: None. + ymax : float, optional + override y maximum. Default: None. + cmin : float, optional + override colour scale minimum. Default: None. + cmax : float, optional + override colour scale maximum. Default: None. + + colour : colourmap or str or array-like or dict, optional + colourmap or colourmap name or highlight colour or + highlight, min, max colours in that order, or dictionary + with mid and min and/or max keys. Colour format must be + hex or rgb (array) or a named colour recognised by + matplotlib. Default: Blues. + undercolour : str or array-like, optional + colour for values under cmin. Default: None. + overcolour : str or array-like, optional + colour for values over cmax. Default: None. + + kwargs + keyword arguments passed to matplotlib.pyplot.pcolormesh. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + rasterized: True + + Returns + ------- + + colourbar + colourbar. + """ + + # defaults + + defkwargs = {'rasterized': True} + + if conf is None or 'heatmap_kwargs' not in conf or \ + conf['heatmap_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['heatmap_kwargs'], **kwargs} + + # data trimming + + x = np.array(x) + y = np.array(y) + c = np.array(c) + if xmin is None: xmin = np.nanmin(x) + if xmax is None: xmax = np.nanmax(x) + if ymin is None: ymin = np.nanmin(y) + if ymax is None: ymax = np.nanmax(y) + xi = np.where((x >= xmin) & (x <= xmax))[0] + yi = np.where((y >= ymin) & (y <= ymax))[0] + y = y[yi] + x = x[xi] + + try: + c = c[np.ix_(xi, yi)] + except IndexError: + c = c[np.ix_(xi[:-1], yi[:-1])] + + # colour + # Sets colourbar extension. + + extend = 'neither' + if cmin is None: + cmin = np.nanmin(c) + elif cmin > np.nanmin(c): + extend = 'min' + if cmax is None: + cmax = np.nanmax(c) + elif cmax < np.nanmax(c): + if extend == 'min': + extend = 'both' + else: + extend = 'max' + + if cscale == 'linear': + cnorm = mpl.colors.Normalize(vmin=cmin, vmax=cmax) + elif cscale == 'log': + cnorm = mpl.colors.LogNorm(vmin=cmin, vmax=cmax) + + # Tries to read as a colourmap or colourmap name, or uses a single + # #rrggbb colour as the highlight colour for a tp.plot.colour.uniform. + + try: + colours = copy(mpl.cm.get_cmap(colour)) + except ValueError: + if isinstance(colour, mpl.colors.ListedColormap): + colours = colour + elif isinstance(colour, str): + colours = tp.plot.colour.uniform(colour) + elif isinstance(colour, list): + colours = tp.plot.colour.uniform(*colour) + elif isinstance(colour, dict): + colours = tp.plot.colour.uniform(**colour) + else: + raise Exception('colour must be a colourmap, colourmap ' + 'name, single highlight colour or ' + 'highlight, min, max colours in that ' + 'order, or a dictionary with mid and min ' + 'and/or max keys. Colour format must be ' + 'hex or rgb (array) or a named colour ' + 'recognised by matplotlib.') + if undercolour is not None: + colours.set_under(undercolour) + if overcolour is not None: + colours.set_over(overcolour) + + # data interpolation + + if xinterp is not None or yinterp is not None: + cinterp = interp2d(x, y, np.transpose(c), kind=kind) + if xinterp is not None: + if xscale == 'linear': x = np.linspace(x[0], x[-1], xinterp) + if xscale == 'log': x = np.geomspace(x[0], x[-1], xinterp) + if yinterp is not None: + if yscale == 'linear': y = np.linspace(y[0], y[-1], yinterp) + if yscale == 'log': y = np.geomspace(y[0], y[-1], yinterp) + x = np.array(x) + y = np.array(y) + c = cinterp(x, y) + else: + c = np.transpose(c) + + # ensure all data is shown + if len(x) == len(c[0]): + x = list(x) + if xscale == 'linear': + x.append(2 * x[-1] - x[-2]) + elif xscale =='log': + x.append(x[-1] ** 2 / x[-2]) + if len(y) == len(c): + y = list(y) + if yscale == 'linear': + y.append(2 * y[-1] - y[-2]) + elif yscale =='log': + y.append(y[-1] ** 2 / y[-2]) + + # plotting + heat = ax.pcolormesh(x, y, c, cmap=colours, norm=cnorm, **kwargs) + fig = ax.get_figure() + if 'dos' in fig.__dict__ and fig.__dict__['dos']: + # place colourbar outside dos + cbar = plt.colorbar(heat, extend=extend) + else: + cbar = plt.colorbar(heat, ax=ax, extend=extend) + + # axes formatting + tp.plot.utilities.set_locators(ax, x=xscale, y=yscale) + tp.plot.utilities.set_locators(cbar.ax, y=cscale) + + ax.set_xlim(x[0], x[-1]) + ax.set_ylim(y[0], y[-1]) + + return cbar + +def add_pfmap(ax, data, direction='avg', xinterp=200, yinterp=200, + kind='linear', xmin=None, xmax=None, ymin=None, ymax=None, + cmin=None, cmax=None, colour='viridis', **kwargs): + """Convenience wrapper for plotting power factor heatmaps. + + Calculates power factor, plots and formats labels etc. + + Arguments + --------- + + ax : axes + axes to plot on. + data : dict + dictionary containing temperature and doping, and either + power_factor or conductivity and seebeck. + + direction : str, optional + crystal direction, accepts x-z/ a-c or average/ avg. + Default: average. + + xinterp : int, optional + density of interpolation. None turns it off. Default: 200. + yinterp : int, optional + density of interpolation. None turns it off. Default: 200. + kind : str, optional + interpolation kind. Default: linear. + + xmin : float, optional + override temperature minimum. Default: None. + xmax : float, optional + override temperature maximum. Default: None. + ymin : float, optional + override doping minimum. Default: None. + ymax : float, optional + override doping maximum. Default: None. + cmin : float, optional + override ZT minimum. Default: None. + cmax : float, optional + override ZT maximum. Default: None. + colour : colourmap or str or array-like, optional + colourmap or colourmap name; or key colour or min and max + RGB colours to generate a colour map. Colour format must be + hex or rgb (array) or a named colour recognised by + matplotlib. Default: viridis. + + kwargs + keyword arguments passed to matplotlib.pyplot.pcolormesh. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + rasterized: True + + Returns + ------- + + colourbar + colourbar. + """ + + # defaults + + defkwargs = {'rasterized': True} + + if conf is None or 'pfmap_kwargs' not in conf or \ + conf['pfmap_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['pfmap_kwargs'], **kwargs} + + equants = ['conductivity', 'seebeck'] + + # data formatting + + if 'power_factor' in data: + data = tp.data.utilities.resolve(data, 'power_factor', direction=direction) + else: + data = tp.data.utilities.resolve(data, equants, direction=direction) + data = tp.calculate.power_factor_fromdict(data, use_tprc=True) + + # plotting + + cbar = add_heatmap(ax, data['temperature'], list(np.abs(data['doping'])), + data['power_factor'], xinterp=xinterp, yinterp=yinterp, + kind=kind, yscale='log', xmin=xmin, xmax=xmax, + ymin=ymin, ymax=ymax, cmin=cmin, cmax=cmax, + colour=colour, **kwargs) + + # axes formatting + + labels = tp.settings.labels() + ax.set_xlabel(labels['temperature']) + ax.set_ylabel(labels['doping']) + cbar.set_label(labels['power_factor']) + + return cbar + +def add_pfdiff(ax, data1, data2, direction='avg', xinterp=200, yinterp=200, + kind='linear', xmin=None, xmax=None, ymin=None, ymax=None, + cmin=None, cmax=None, colour1='#800080', colour2='#FF8000', + midcolour='#FFFFFF', label1=None, label2=None, **kwargs): + """Plots a difference of two power factors heatmap. + + Calculates power factor, plots and formats labels etc. + + Arguments + --------- + + ax : axes + axes to plot on. + data(1,2) : dict + dictionaries containing temperature and doping, and either + power_factor or conductivity and seebeck. The result is + data1 - data2. + + direction : str, optional + crystal direction, accepts x-z/ a-c or average/ avg. + Default: average. + + xinterp : int, optional + density of interpolation. None turns it off. Default: 200. + yinterp : int, optional + density of interpolation. None turns it off. Default: 200. + kind : str, optional + interpolation kind. Default: linear. + + xmin : float, optional + override temperature minimum. Default: None. + xmax : float, optional + override temperature maximum. Default: None. + ymin : float, optional + override doping minimum. Default: None. + ymax : float, optional + override doping maximum. Default: None. + cmin : float, optional + override ZT minimum. Default: None. + cmax : float, optional + override ZT maximum. Default: None. + colour(1,2) : str, optional + colours for data(1,2). Colour format must be hex or rgb + (array) or a named colour recognised by matplotlib. + Deault: #800080, #FF8000. + midcolour : str, optional + colour at 0 difference. Default: #FFFFFF. + label(1,2) : str, optional + labels for data(1,2) to go in a legend. Default: None. + + kwargs + keyword arguments passed to matplotlib.pyplot.pcolormesh. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + rasterized: True + + Returns + ------- + + colourbar + colourbar. + list + legend handles. + list + legend labels. + """ + + # defaults + + defkwargs = {'rasterized': True} + + if conf is None or 'pfdiff_kwargs' not in conf or \ + conf['pfdiff_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['pfdiff_kwargs'], **kwargs} + + equants = ['conductivity', 'seebeck'] + + # data formatting + + data = [data1, data2] + for i in [0, 1]: + data[i]['doping'] = np.abs(data[i]['doping']) + if 'power_factor' in data[i]: + data[i] = tp.data.utilities.resolve(data[i], 'power_factor', + direction=direction) + else: + data[i] = tp.data.utilities.resolve(data[i], equants, + direction=direction) + data[i] = tp.calculate.power_factor_fromdict(data[i], use_tprc=True) + + data[0], data[1] = tp.calculate.interpolate(*data, dependent='temperature', + keys1='power_factor', + keys2='power_factor') + data[0], data[1] = tp.calculate.interpolate(*data, dependent='doping', + keys1='power_factor', axis1=1, + keys2='power_factor', axis2=1) + diff = np.subtract(data[0]['power_factor'], data[1]['power_factor']) + dmin, dmax = np.nanmin(diff), np.nanmax(diff) + mid = dmin / (dmin - dmax) + + # colours + + # legend handles and labels + h = [mpl.patches.Patch(facecolor=colour1, label=label1), + mpl.patches.Patch(facecolor=colour2, label=label2)] + l = [label1, label2] + + # if one is uniformly less than the other, its colour doesn't show + if dmin > 0: + colour2 = midcolour + elif dmax < 0: + colour1 = midcolour + + colour = tp.plot.colour.elbow(cmin=colour2, cmax=colour1, cmid=midcolour, + midpoint=mid) + + # plotting + + cbar = add_heatmap(ax, data[0]['temperature'], list(data[0]['doping']), + diff, xinterp=xinterp, yinterp=yinterp, kind=kind, + yscale='log', xmin=xmin, xmax=xmax, ymin=ymin, + ymax=ymax, cmin=cmin, cmax=cmax, colour=colour, + **kwargs) + + # axes formatting + + labels = tp.settings.labels() + ax.set_xlabel(labels['temperature']) + ax.set_ylabel(labels['doping']) + cbar.set_label('$\Delta$ '+labels['power_factor']) + + return cbar, h, l + +def add_ztmap(ax, data, kdata=1., direction='avg', xinterp=200, + yinterp=200, kind='linear', xmin=None, xmax=None, ymin=None, + ymax=None, cmin=None, cmax=None, colour='viridis', **kwargs): + """Convenience wrapper for plotting ZT heatmaps. + + Calculates ZT, plots and formats labels etc. + + Arguments + --------- + + ax : axes + axes to plot on. + data : dict + dictionary containing temperature and doping, and either zt + or conductivity, seebeck and electronic_thermal_conductivity. + + kdata : dict or int or float, optional + dictionary containing lattice_thermal_conductivity and + temperature. Ignored if zt in data. Can specify a constant + value instead. Default: 1. + direction : str, optional + crystal direction, accepts x-z/ a-c or average/ avg. + Default: average. + + xinterp : int, optional + density of interpolation. None turns it off. Default: 200. + yinterp : int, optional + density of interpolation. None turns it off. Default: 200. + kind : str, optional + interpolation kind. Default: linear. + + xmin : float, optional + override temperature minimum. Default: None. + xmax : float, optional + override temperature maximum. Default: None. + ymin : float, optional + override doping minimum. Default: None. + ymax : float, optional + override doping maximum. Default: None. + cmin : float, optional + override ZT minimum. Default: None. + cmax : float, optional + override ZT maximum. Default: None. + colour : colourmap or str or array-like, optional + colourmap or colourmap name; or key colour or min and max + colours to generate a colour map. Colour format must be hex + or rgb (array) or a named colour recognised by matplotlib. + Default: viridis. + + kwargs + keyword arguments passed to matplotlib.pyplot.pcolormesh. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + rasterized: True + + Returns + ------- + + colourbar + colourbar. + """ + + # defaults + + defkwargs = {'rasterized': True} + + if conf is None or 'ztmap_kwargs' not in conf or \ + conf['ztmap_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['ztmap_kwargs'], **kwargs} + + ltc = 'lattice_thermal_conductivity' + equants = ['conductivity', 'seebeck', 'electronic_thermal_conductivity'] + + # data formatting + + if 'zt' in data: + data = tp.data.utilities.resolve(data, 'zt', direction=direction) + else: + data = tp.data.utilities.resolve(data, equants, direction=direction) + if kdata is None: + kdata = 1. + + if not isinstance(kdata, (int, float)): + kdata = tp.data.utilities.resolve(kdata, ltc, direction=direction) + data, kdata = tp.calculate.interpolate(data, kdata, 'temperature', + equants, ltc, kind='cubic') + data[ltc] = kdata[ltc] + + else: + data[ltc] = kdata * np.ones(len(data['temperature'])) + data['meta']['kappa_source'] = 'Set to {} W m^-1 K^-1'.format(kdata) + + data = tp.calculate.zt_fromdict(data, use_tprc=True) + + # plotting + + cbar = add_heatmap(ax, data['temperature'], list(np.abs(data['doping'])), + data['zt'], xinterp=xinterp, yinterp=yinterp, kind=kind, + yscale='log', xmin=xmin, xmax=xmax, ymin=ymin, + ymax=ymax, cmin=cmin, cmax=cmax, colour=colour, + **kwargs) + + # axes formatting + + labels = tp.settings.labels() + ax.set_xlabel(labels['temperature']) + ax.set_ylabel(labels['doping']) + cbar.set_label(labels['zt']) + + return cbar + +def add_ztdiff(ax, data1, data2, kdata1=1., kdata2=1., direction='avg', + xinterp=200, yinterp=200, kind='linear', xmin=None, xmax=None, + ymin=None, ymax=None, cmin=None, cmax=None, colour1='#800080', + colour2='#FF8000', midcolour='#FFFFFF', label1=None, + label2=None, **kwargs): + """Plots a difference of two ZTs heatmap. + + Calculates ZT, plots and formats labels etc. + + Arguments + --------- + + ax : axes + axes to plot on. + data(1,2) : dict + dictionaries containing temperature and doping, and either + zt or conductivity, seebeck and electronic_thermal_conductivity. + The result is data1 - data2. + + kdata(1,2) : dict or int or float, optional + dictionaries containing lattice_thermal_conductivity and + temperature. Ignored if zt in data. Can specify constant + values instead. Default: 1. + direction : str, optional + crystal direction, accepts x-z/ a-c or average/ avg. + Default: average. + + xinterp : int, optional + density of interpolation. None turns it off. Default: 200. + yinterp : int, optional + density of interpolation. None turns it off. Default: 200. + kind : str, optional + interpolation kind. Default: linear. + + xmin : float, optional + override temperature minimum. Default: None. + xmax : float, optional + override temperature maximum. Default: None. + ymin : float, optional + override doping minimum. Default: None. + ymax : float, optional + override doping maximum. Default: None. + cmin : float, optional + override ZT minimum. Default: None. + cmax : float, optional + override ZT maximum. Default: None. + colour(1,2) : str, optional + colours for data(1,2). Colour format must be hex or rgb + (array) or a named colour recognised by matplotlib. + Default: #800080, #FF8000. + midcolour : str, optional + colour at 0 difference. Default: #FFFFFF. + label(1,2) : str, optional + labels for data(1,2) to go in a legend. Default: None. + + kwargs + keyword arguments passed to matplotlib.pyplot.pcolormesh. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + rasterized: True + + Returns + ------- + + colourbar + colourbar. + list + legend handles. + list + legend labels. + """ + + # defaults + + defkwargs = {'rasterized': True} + + if conf is None or 'ztdiff_kwargs' not in conf or \ + conf['ztdiff_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['ztdiff_kwargs'], **kwargs} + + ltc = 'lattice_thermal_conductivity' + equants = ['conductivity', 'seebeck', 'electronic_thermal_conductivity'] + + # data formatting + + data = [data1, data2] + kdata = [kdata1, kdata2] + for i in [0, 1]: + data[i]['doping'] = np.abs(data[i]['doping']) + if 'zt' in data[i]: + data[i] = tp.data.utilities.resolve(data[i], 'zt', + direction=direction) + else: + data[i] = tp.data.utilities.resolve(data[i], equants, + direction=direction) + if kdata[i] is None: + kdata[i] = 1. + if not isinstance(kdata[i], (int, float)): + kdata[i] = tp.data.utilities.resolve(kdata[i], ltc, + direction=direction) + data[i], kdata[i] = tp.calculate.interpolate(data[i], kdata[i], + 'temperature', + equants, ltc, + kind='cubic') + data[i][ltc] = kdata[i][ltc] + + else: + data[ltc] = kdata[i] * np.ones(len(data[i]['temperature'])) + data['meta']['kappa_source'] = 'Set to {} W m^-1 K^-1'.format(kdata[i]) + + data[i] = tp.calculate.zt_fromdict(data[i], use_tprc=True) + + data[0], data[1] = tp.calculate.interpolate(*data, dependent='temperature', + keys1='zt', keys2='zt') + data[0], data[1] = tp.calculate.interpolate(*data, dependent='doping', + keys1='zt', axis1=1, + keys2='zt', axis2=1) + diff = np.subtract(data[0]['zt'], data[1]['zt']) + dmin, dmax = np.nanmin(diff), np.nanmax(diff) + mid = dmin / (dmin - dmax) + + # colours + + # legend handles and labels + h = [mpl.patches.Patch(facecolor=colour1, label=label1), + mpl.patches.Patch(facecolor=colour2, label=label2)] + l = [label1, label2] + + # if one is uniformly less than the other, its colour doesn't show + if dmin > 0: + colour2 = midcolour + elif dmax < 0: + colour1 = midcolour + + colour = tp.plot.colour.elbow(cmin=colour2, cmax=colour1, cmid=midcolour, + midpoint=mid) + + # plotting + + cbar = add_heatmap(ax, data[0]['temperature'], list(data[0]['doping']), + diff, xinterp=xinterp, yinterp=yinterp, kind=kind, + yscale='log', xmin=xmin, xmax=xmax, ymin=ymin, + ymax=ymax, cmin=cmin, cmax=cmax, colour=colour, + **kwargs) + + # axes formatting + + labels = tp.settings.labels() + ax.set_xlabel(labels['temperature']) + ax.set_ylabel(labels['doping']) + cbar.set_label('$\Delta$ '+labels['zt']) + + return cbar, h, l + +def add_kappa_target(ax, data, zt=2, direction='avg', xinterp=200, + yinterp=200, kind='linear', xmin=None, xmax=None, + ymin=None, ymax=None, cmin=0, cmax=None, colour='viridis', + negativecolour='grey', **kwargs): + """Plots a heatmap of k_latt required for a target ZT + + Calculates lattice thermal conductivity, plots and formats labels + etc. May be useful to screen materials to calculate kappa_l for. + + Arguments + --------- + + ax : axes + axes to plot on. + data : dict + dictionary containing temperature and doping, and either zt + or conductivity, seebeck and electronic_thermal_conductivity. + + zt : float, optional + target ZT. Default: 2. + direction : str, optional + crystal direction, accepts x-z/ a-c or average/ avg. + Default: average. + + xinterp : int, optional + density of interpolation. None turns it off. Default: 200. + yinterp : int, optional + density of interpolation. None turns it off. Default: 200. + kind : str, optional + interpolation kind. Default: linear. + + xmin : float, optional + override temperature minimum. Default: None. + xmax : float, optional + override temperature maximum. Default: None. + ymin : float, optional + override doping minimum. Default: None. + ymax : float, optional + override doping maximum. Default: None. + cmin : float, optional + override kappa minimum. Default: 0. + cmax : float, optional + override kappa maximum. Default: None. + colour : colourmap or str or array-like, optional + colourmap or colourmap name; or key colour or min and max + RGB colours to generate a colour map. Colour format must be + hex or rgb (array) or a named colour recognised by + matplotlib. Default: viridis. + negativecolour : str or array-like, optional + colour for values under cmin. Default: grey. + + kwargs + keyword arguments passed to matplotlib.pyplot.pcolormesh. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + rasterized: True + + Returns + ------- + + colourbar + colourbar. + """ + + # defaults + + defkwargs = {'rasterized': True} + + if conf is None or 'kappa_target_kwargs' not in conf or \ + conf['kappa_target_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['kappa_target_kwargs'], **kwargs} + + ltc = 'lattice_thermal_conductivity' + equants = ['conductivity', 'seebeck', 'electronic_thermal_conductivity'] + # data formatting + + data = tp.data.utilities.resolve(data, equants, direction=direction) + data['zt'] = zt + + data = tp.calculate.kl_fromdict(data, use_tprc=False) + + # plotting + + cbar = add_heatmap(ax, data['temperature'], list(np.abs(data['doping'])), + data[ltc], xinterp=xinterp, yinterp=yinterp, kind=kind, + yscale='log', xmin=xmin, xmax=xmax, ymin=ymin, + ymax=ymax, cmin=cmin, cmax=cmax, colour=colour, + undercolour=negativecolour, **kwargs) + + # axes formatting + + labels = tp.settings.labels() + ax.set_xlabel(labels['temperature']) + ax.set_ylabel(labels['doping']) + cbar.set_label(labels[ltc]) + + return cbar diff --git a/tp/plot/mfp.py b/tp/plot/mfp.py index e8d9358..436154f 100644 --- a/tp/plot/mfp.py +++ b/tp/plot/mfp.py @@ -1,367 +1,373 @@ -"""Function for plotting mean free path on the x-axis. - -Functions ---------- - - add_cum_kappa: - cumulative kappa vs mean free path. - - add_markers: - add markers lines to a linear plot. -""" - -import matplotlib as mpl -import matplotlib.pyplot as plt -import numpy as np -import os -import tp.settings -import warnings -import yaml -from tp.data import resolve - -warnings.filterwarnings('ignore', module='matplotlib') - -try: - filename = '{}/.config/tprc.yaml'.format(os.path.expanduser("~")) - with open(filename, 'r') as f: - conf = yaml.safe_load(f) -except yaml.parser.ParserError: - warnings.warn('Failed to read ~/.config/tprc.yaml') - conf = None -except FileNotFoundError: - conf = None - -def add_cum_kappa(ax, data, kmin=1, temperature=300, direction='avg', - label=None, xmarkers=None, ymarkers=None, add_xticks=False, - add_yticks=False, main=True, scale=False, colour=None, - fill=False, fillcolour=0.2, line=True, linestyle='-', - marker=None, markerkwargs={}, verbose=False, **kwargs): - """Cumulates and plots kappa against mean free path. - - Can plot data from multiple data dictionaries and directions. - Colour, linestyle etc. are looped, so if you have two datasets and - two directions, but only specify two colours, the first will apply - to the first direction in both datasets, whereas if you want one for - the first dataset and one for the second, you would repeat the first - colour twice and the second twice too. - - Arguments - --------- - - ax : axes - axes to plot on. - data : dict - (list of sets of) Phono3py data including: - - mode_kappa: array-like - frequency and q-point decomposed lattice thermal - conductivity. - mean_free_path : array-like - mean free paths. - temperature : array-like - temperature. - - kmin : float or int, optional - minimum kappa to plot in percent. Default: 1. - - temperature : float, optional - temperature in K (finds nearest). Default: 300. - direction : str, optional - (list of) direction(s) from anisotropic data, accepts x-z/ a-c or - average/ avg. Default: average. - label : str, optional - (list of) legend label(s). Defaults to $\mathregular{\kappa_l}$ - if there is only one line plotted, or direction if there are - more. - - xmarkers : array-like, optional - mark kappa at certain mean free paths. - ymarkers : array-like, optional - mark mean free path at certain kappas. - add_xticks : bool, optional - add x_ticks for each marker. Doesn't work on log axes. - Default: False. - add_yticks : bool, optional - add y_ticks for each marker. Doesn't work on log axes. - Default: False. - - main : bool, optional - set ticks, labels, limits. Default: True. - scale : bool, optional - if main, scale to percent. If not main, scale to axis - limits. Default: False. - - colour : str or list, optional - (list of) RGB line colour(s). Default: default colour cycle. - fill : bool, optional - fill below lines. Default: False. - fillcolour : int or str or list, optional - if a float from 0-1 and colour in #RRGGBB format, sets - fill colour opacity. Otherwise treats it as a colour. - Default: 0.2. - line : bool, optional - plot lines. Default: True. - linestyle : str or list, optional - (list of) linestyle(s). Default: "-". - marker : str or list, optional - (list of) markers. Default: None. - - verbose : bool, optional - Write actual temperature used if applicable. - Default: False. - markerkwargs : dict, optional - keyword arguments for the markers, passed to - matplotlib.pyplot.plot. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - color: black - rasterized: False - kwargs - keyword arguments passed to matplotlib.pyplot.fill_between - if filled or matplotlib.pyplot.plot otherwise. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Default: - - rasterized: False - - Returns - ------- - - None - adds plot directly to ax. - """ - - from tp.calculate import cumulate - - # defaults - - defkwargs = {'rasterized': False} - - if conf is None or 'mfp_cum_kappa_kwargs' not in conf or \ - conf['mfp_cum_kappa_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['mfp_cum_kappa_kwargs'], **kwargs} - - # input checks - - for name, value in zip(['main', 'scale', 'fill', 'line', 'add_xticks', - 'add_yticks'], - [ main, scale, fill, line, add_xticks, - add_yticks]): - assert isinstance(value, bool), '{} must be True or False.'.format(name) - assert fill or line, 'fill or line or both must be True.' - - # data formatting and calculation - - if isinstance(direction, str): - direction = [direction] - if isinstance(data, dict): - data = [data] - if colour is None: - colour = plt.rcParams['axes.prop_cycle'].by_key()['color'] - elif isinstance(colour, str): - colour = [colour] - if fillcolour is None: - fillcolour = plt.rcParams['axes.prop_cycle'].by_key()['color'] - elif isinstance(fillcolour, (str, float, int)): - fillcolour = [fillcolour] - if isinstance(linestyle, str): - linestyle = [linestyle] - if marker is None or isinstance(marker, str): - marker = [marker] - if label is None: - if len(data) == 1 and len(direction) == 1: - label = ['$\mathregular{\kappa_l}$'] - else: - label = direction - elif isinstance(label, str): - label = [label] - - mfpmin, mfpmax, kmax = None, None, None - xticks, yticks = [], [] - i = 0 - - for dat in data: - for d in direction: - data2 = resolve.resolve(dat, ['mode_kappa', 'mean_free_path'], - temperature=temperature, direction=d) - k = np.ravel(data2['mode_kappa']) - mfp = np.abs(np.ravel(data2['mean_free_path'])) - - mfp, k = cumulate(mfp, k) - - mindex = next(x[0] for x in enumerate(np.ma.masked_invalid(k).compressed()) if x[1] > kmin*k[-1]/100) - if mfpmin is None or mfpmin > mfp[mindex]: - mfpmin = mfp[mindex] - if mfpmax is None or mfpmax < mfp[-1]: - mfpmax = np.nanmax(mfp) - if kmax is None or kmax < k[-1]: - kmax = 100 if main and scale else np.nanmax(k[-1]) - - mfp = np.append(mfp, 100*mfp[-1]) - k = np.append(k, k[-1]) - - # percentage output - - if scale: - axscale = [0, 100] if main else None - k = tp.plot.utilities.scale_to_axis(ax, k, scale=axscale) - - colour1 = colour[i % len(colour)] - fillcolour1 = fillcolour[i % len(fillcolour)] - linestyle1 = linestyle[i % len(linestyle)] - marker1 = marker[i % len(marker)] - if label is not None: - label1 = "${}$".format(label[i % len(label)]) - else: - label1 = None - - # colour - # Tries to read the colour as an rgb code, then alpha value. - - if fill: - try: - fillcolour2 = tp.plot.colour.rgb2array(colour1, fillcolour1) - except ValueError: - if isinstance(colour1, list) and \ - isinstance(fillcolour1, (float, int)) and \ - fillcolour1 >= 0 and fillcolour1 <= 1: - fillcolour2 = colour1 - if len(colour1) == 3: - fillcolour2.append(fillcolour1) - elif len(colour1) == 4: - fillcolour2[3] = fillcolour1 - else: - fillcolour2 = fillcolour1 - - # plotting - - if fill and line: - ax.plot(mfp, k, color=colour1, linestyle=linestyle1, - marker=marker1, label=label1, **kwargs) - ax.fill_between(mfp, k, facecolor=fillcolour2, edgecolor=colour) - - elif fill and not line: - ax.fill_between(mfp, k, facecolor=fillcolour2, **kwargs) - - else: - ax.plot(mfp, k, color=colour1, linestyle=linestyle1, - marker=marker1, label=label1, **kwargs) - - if xmarkers is not None or ymarkers is not None: - xtick, ytick = add_markers(ax, mfp, k, xmarkers, ymarkers, - **markerkwargs) - xticks.append(xtick) - yticks.append(ytick) - - i += 1 - - if verbose: - print('Using {} {}.'.format(data2['meta']['temperature'], - data2['meta']['units']['temperature'])) - - # axes formatting - - if main: - axlabels = tp.settings.labels() - if scale: - ax.set_ylabel(axlabels['cumulative_percent']) - else: - ax.set_ylabel(axlabels['cumulative_kappa']) - ax.set_xlabel(axlabels['mean_free_path']) - ax.set_ylim(0, kmax) - ax.set_xlim(mfpmin, mfpmax) - tp.plot.utilities.set_locators(ax, x='log', y='linear') - - if add_xticks: - ax.set_xticks(np.append(ax.get_xticks(), xticks)) - if add_yticks: - ax.set_yticks(np.append(ax.get_yticks(), yticks)) - - return - -def add_markers(ax, x, y, xmarkers=None, ymarkers=None, **kwargs): - """Adds marker lines linking a linear plot to the axes. - - Arguments - --------- - - ax : axes - axes to plot on. - x : array-like - x data. - y : array-like - y data. - - xmarkers : array-like, int or float, optional - where on the x axis to mark. - ymarkers : array-like, int or float, optional - where on the y axis to mark. - - kwargs - keyword arguments passed to matplotlib.pyplot.plot. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - color: black - linewidth: axes line width - rasterized: False - - Returns - ------- - - list - added x locations. - list - added y locations. - """ - - from scipy.interpolate import interp1d - - # defaults - - defkwargs = {'color': 'black', - 'linewidth': ax.spines['bottom'].get_linewidth(), - 'rasterized': False} - - if conf is None or 'marker_kwargs' not in conf or \ - conf['marker_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['marker_kwargs'], **kwargs} - - xticks, yticks = [], [] - - # plot x - - if xmarkers is not None: - if isinstance(xmarkers, (int, float)): xmarkers = [xmarkers] - yinter = interp1d(x, y) - xmarky = yinter(xmarkers) - for m in range(len(xmarkers)): - ax.plot([xmarkers[m], xmarkers[m], 0], - [0, xmarky[m], xmarky[m]], **kwargs) - xticks.append(xmarkers) - yticks.append(xmarky) - - # plot y - - if ymarkers is not None: - if isinstance(ymarkers, (int, float)): ymarkers = [ymarkers] - xinter = interp1d(y, x) - ymarkx = xinter(ymarkers) - for m in range(len(ymarkers)): - ax.plot([ymarkx[m], ymarkx[m], 0], - [0, ymarkers[m], ymarkers[m]], **kwargs) - yticks.append(ymarkers) - xticks.append(ymarkx) - - return xticks, yticks +"""Function for plotting mean free path on the x-axis. + +Functions +--------- + + add_cum_kappa: + cumulative kappa vs mean free path. + + add_markers: + add markers lines to a linear plot. +""" + +import matplotlib as mpl +import matplotlib.pyplot as plt +import numpy as np +import os +import tp.settings +import warnings +import yaml +from tp.data import utilities + +warnings.filterwarnings('ignore', module='matplotlib') + +try: + filename = '{}/.config/tprc.yaml'.format(os.path.expanduser("~")) + with open(filename, 'r') as f: + conf = yaml.safe_load(f) +except yaml.parser.ParserError: + warnings.warn('Failed to read ~/.config/tprc.yaml') + conf = None +except FileNotFoundError: + conf = None + +def add_cum_kappa(ax, data, kmin=1, temperature=300, direction='avg', + label=None, xmarkers=None, ymarkers=None, add_xticks=False, + add_yticks=False, main=True, scale=False, colour=None, + fill=False, fillcolour=0.2, line=True, linestyle='-', + marker=None, markerkwargs={}, verbose=False, **kwargs): + """Cumulates and plots kappa against mean free path. + + Can plot data from multiple data dictionaries and directions. + Colour, linestyle etc. are looped, so if you have two datasets and + two directions, but only specify two colours, the first will apply + to the first direction in both datasets, whereas if you want one for + the first dataset and one for the second, you would repeat the first + colour twice and the second twice too. + + Arguments + --------- + + ax : axes + axes to plot on. + data : dict + (list of sets of) Phono3py data including: + + mode_kappa: array-like + frequency and q-point decomposed lattice thermal + conductivity. + mean_free_path : array-like + mean free paths. + temperature : array-like + temperature. + + kmin : float or int, optional + minimum kappa to plot in percent. Default: 1. + + temperature : float, optional + temperature in K (finds nearest). Default: 300. + direction : str, optional + (list of) direction(s) from anisotropic data, accepts x-z/ a-c or + average/ avg. Default: average. + label : str, optional + (list of) legend label(s). Defaults to $\mathregular{\kappa_l}$ + if there is only one line plotted, or direction if there are + more. + + xmarkers : array-like, optional + mark kappa at certain mean free paths. + ymarkers : array-like, optional + mark mean free path at certain kappas. + add_xticks : bool, optional + add x_ticks for each marker. Doesn't work on log axes. + Default: False. + add_yticks : bool, optional + add y_ticks for each marker. Doesn't work on log axes. + Default: False. + + main : bool, optional + set ticks, labels, limits. Default: True. + scale : bool, optional + if main, scale to percent. If not main, scale to axis + limits. Default: False. + + colour : str or list, optional + (list of) RGB line colour(s). Default: default colour cycle. + fill : bool, optional + fill below lines. Default: False. + fillcolour : int or str or list, optional + if a float from 0-1 and colour in #RRGGBB format, sets + fill colour opacity. Otherwise treats it as a colour. + Default: 0.2. + line : bool, optional + plot lines. Default: True. + linestyle : str or list, optional + (list of) linestyle(s). Default: "-". + marker : str or list, optional + (list of) markers. Default: None. + + verbose : bool, optional + Write actual temperature used if applicable. + Default: False. + markerkwargs : dict, optional + keyword arguments for the markers, passed to + matplotlib.pyplot.plot. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + color: black + rasterized: False + kwargs + keyword arguments passed to matplotlib.pyplot.fill_between + if filled or matplotlib.pyplot.plot otherwise. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Default: + + rasterized: False + + Returns + ------- + + None + adds plot directly to ax. + """ + + from tp.calculate import cumulate + + # defaults + + defkwargs = {'rasterized': False} + + if conf is None or 'mfp_cum_kappa_kwargs' not in conf or \ + conf['mfp_cum_kappa_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['mfp_cum_kappa_kwargs'], **kwargs} + + # input checks + + for name, value in zip(['main', 'scale', 'fill', 'line', 'add_xticks', + 'add_yticks'], + [ main, scale, fill, line, add_xticks, + add_yticks]): + assert isinstance(value, bool), '{} must be True or False.'.format(name) + assert fill or line, 'fill or line or both must be True.' + + # data formatting and calculation + + if isinstance(direction, str): + direction = [direction] + + if isinstance(data, dict): + data = [data] + + if colour is None: + colour = plt.rcParams['axes.prop_cycle'].by_key()['color'] + elif isinstance(colour, str): + colour = [colour] + + if fillcolour is None: + fillcolour = plt.rcParams['axes.prop_cycle'].by_key()['color'] + elif isinstance(fillcolour, (str, float, int)): + fillcolour = [fillcolour] + + if isinstance(linestyle, str): + linestyle = [linestyle] + + if marker is None or isinstance(marker, str): + marker = [marker] + + if label is None: + if len(data) == 1 and len(direction) == 1: + label = ['$\mathregular{\kappa_l}$'] + else: + label = direction + elif isinstance(label, str): + label = [label] + + mfpmin, mfpmax, kmax = None, None, None + xticks, yticks = [], [] + i = 0 + + for dat in data: + for d in direction: + data2 = utilities.resolve(dat, ['mode_kappa', 'mean_free_path'], + temperature=temperature, direction=d) + k = np.ravel(data2['mode_kappa']) + mfp = np.abs(np.ravel(data2['mean_free_path'])) + + mfp, k = cumulate(mfp, k) + + mindex = next(x[0] for x in enumerate(np.ma.masked_invalid(k).compressed()) if x[1] > kmin*k[-1]/100) + if mfpmin is None or mfpmin > mfp[mindex]: + mfpmin = mfp[mindex] + if mfpmax is None or mfpmax < mfp[-1]: + mfpmax = np.nanmax(mfp) + if kmax is None or kmax < k[-1]: + kmax = 100 if main and scale else np.nanmax(k[-1]) + + mfp = np.append(mfp, 100*mfp[-1]) + k = np.append(k, k[-1]) + + # percentage output + + if scale: + axscale = [0, 100] if main else None + k = tp.plot.utilities.scale_to_axis(ax, k, scale=axscale) + + colour1 = colour[i % len(colour)] + fillcolour1 = fillcolour[i % len(fillcolour)] + linestyle1 = linestyle[i % len(linestyle)] + marker1 = marker[i % len(marker)] + if label is not None: + label1 = label[i % len(label)] + else: + label1 = None + + # colour + # Tries to read the colour as an rgb code, then alpha value. + + if fill: + try: + fillcolour2 = mpl.colors.to_rgba(colour1, fillcolour1) + except ValueError: + if isinstance(colour1, list) and \ + isinstance(fillcolour1, (float, int)) and \ + fillcolour1 >= 0 and fillcolour1 <= 1: + fillcolour2 = colour1 + if len(colour1) == 3: + fillcolour2.append(fillcolour1) + elif len(colour1) == 4: + fillcolour2[3] = fillcolour1 + else: + fillcolour2 = fillcolour1 + + # plotting + + if fill and line: + ax.plot(mfp, k, color=colour1, linestyle=linestyle1, + marker=marker1, label=label1, **kwargs) + ax.fill_between(mfp, k, facecolor=fillcolour2, edgecolor=colour) + + elif fill and not line: + ax.fill_between(mfp, k, facecolor=fillcolour2, **kwargs) + + else: + ax.plot(mfp, k, color=colour1, linestyle=linestyle1, + marker=marker1, label=label1, **kwargs) + + if xmarkers is not None or ymarkers is not None: + xtick, ytick = add_markers(ax, mfp, k, xmarkers, ymarkers, + **markerkwargs) + xticks.append(xtick) + yticks.append(ytick) + + i += 1 + + if verbose: + print('Using {} {}.'.format(data2['meta']['temperature'], + data2['meta']['units']['temperature'])) + + # axes formatting + + if main: + axlabels = tp.settings.labels() + if scale: + ax.set_ylabel(axlabels['cumulative_percent']) + else: + ax.set_ylabel(axlabels['cumulative_kappa']) + ax.set_xlabel(axlabels['mean_free_path']) + ax.set_ylim(0, kmax) + ax.set_xlim(mfpmin, mfpmax) + tp.plot.utilities.set_locators(ax, x='log', y='linear') + + if add_xticks: + ax.set_xticks(np.append(ax.get_xticks(), xticks)) + if add_yticks: + ax.set_yticks(np.append(ax.get_yticks(), yticks)) + + return + +def add_markers(ax, x, y, xmarkers=None, ymarkers=None, **kwargs): + """Adds marker lines linking a linear plot to the axes. + + Arguments + --------- + + ax : axes + axes to plot on. + x : array-like + x data. + y : array-like + y data. + + xmarkers : array-like, int or float, optional + where on the x axis to mark. + ymarkers : array-like, int or float, optional + where on the y axis to mark. + + kwargs + keyword arguments passed to matplotlib.pyplot.plot. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + color: black + linewidth: axes line width + rasterized: False + + Returns + ------- + + list + added x locations. + list + added y locations. + """ + + from scipy.interpolate import interp1d + + # defaults + + defkwargs = {'color': 'black', + 'linewidth': ax.spines['bottom'].get_linewidth(), + 'rasterized': False} + + if conf is None or 'marker_kwargs' not in conf or \ + conf['marker_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['marker_kwargs'], **kwargs} + + xticks, yticks = [], [] + + # plot x + + if xmarkers is not None: + if isinstance(xmarkers, (int, float)): xmarkers = [xmarkers] + yinter = interp1d(x, y) + xmarky = yinter(xmarkers) + for m in range(len(xmarkers)): + ax.plot([xmarkers[m], xmarkers[m], 0], + [0, xmarky[m], xmarky[m]], **kwargs) + xticks.append(xmarkers) + yticks.append(xmarky) + + # plot y + + if ymarkers is not None: + if isinstance(ymarkers, (int, float)): ymarkers = [ymarkers] + xinter = interp1d(y, x) + ymarkx = xinter(ymarkers) + for m in range(len(ymarkers)): + ax.plot([ymarkx[m], ymarkx[m], 0], + [0, ymarkers[m], ymarkers[m]], **kwargs) + yticks.append(ymarkers) + xticks.append(ymarkx) + + return xticks, yticks diff --git a/tp/plot/phonons.py b/tp/plot/phonons.py index bca6bfb..a42538d 100644 --- a/tp/plot/phonons.py +++ b/tp/plot/phonons.py @@ -1,1412 +1,1405 @@ -"""Tools for dealing with phonon dispersions. - -Contains the traditional phonon dispersion plotter, as well as various -ways of projecting other quantitites onto a high-symmetry path. - -Functions ---------- - - add_dispersion: - phonon dispersion. - add_multi: - phonon dispersions. - add_alt_dispersion: - phono3py quantity against high symmetry path. - add_projected_dispersion: - phonon dispersion with phono3py quantity on colour axis. - add_alt_projected_dispersion: - alt_dispersion + projection. - add_wideband: - phonon dispersion broadened according to scattering. - - get_equivalent_qpoint: - converts phonopy to phono3py qpoints. - - formatting: - formatting axes. - tile_properties: - tiling properties semi-intelligently. -""" - -import matplotlib as mpl -import matplotlib.pyplot as plt -import numpy as np -import os -import tp -import warnings -import yaml - -warnings.filterwarnings('ignore', module='matplotlib') -warnings.filterwarnings('ignore', module='scipy') - -try: - filename = '{}/.config/tprc.yaml'.format(os.path.expanduser("~")) - with open(filename, 'r') as f: - conf = yaml.safe_load(f) -except yaml.parser.ParserError: - warnings.warn('Failed to read ~/.config/tprc.yaml') - conf = None -except FileNotFoundError: - conf = None - -def add_dispersion(ax, data, sdata=None, bandmin=None, bandmax=None, main=True, - label=None, colour='#800080', linestyle='solid', - marker=None, xmarkkwargs={}, **kwargs): - """Adds a phonon band structure to a set of axes. - - Labels, colours and linestyles can be given one for the whole - dispersion, or one for each band, with the last entry filling all - remaining bands. - - Arguments - --------- - ax : axes - axes to plot on. - data : dict - dispersion data containing: - - x : array-like - high-symmetry path. - frequency : array-like - phonon frequencies. - tick_position : array-like - x-tick positions. - tick_label : array-like - x-tick labels. - - sdata : dict, optional - dispersion data to scale to, same format as data. - Default: None. - bandmin : int, optional - zero-indexed minimum band index to plot. Default: None. - bandmax : int, optional - zero-indexed maximum band index to plot. Default: None. - - main : bool, optional - set axis ticks, labels, limits. Default: True. - label : str, optional - legend label(s). Default: None - - colour : str or array-like, optional - line colour(s). Note if retrieved from a colourmap or in - [r,g,b] notation, the colour should be enclosed in [], e.g. - colour = plt.get_cmap('winter_r')(linspace(0, 1, len(files))) - tp.plot.phonons.add_dispersion(..., colour=[colour[0]], ...) - Default: #800080. - linestyle : str or array-like, optional - linestyle(s) ('-', '--', '.-', ':'). Default: solid. - marker : str or array-like, optional - marker(s). Default: None. - - xmarkkwargs : dict, optional - keyword arguments for x markers passed to - matplotlib.pyplot.axvline. Set color to None to turn off. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - color: black - linewidth: axis line width - rasterized: False - - kwargs - keyword arguments passed to matplotlib.pyplot.plot. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - rasterized: False - - Returns - ------- - - None - adds plot directly to ax. - """ - - # defaults - - defkwargs = {'rasterized': False} - - if conf is None or 'dispersion_kwargs' not in conf or \ - conf['dispersion_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['dispersion_kwargs'], **kwargs} - - # check inputs - - assert isinstance(main, bool), 'main must be True or False' - - # data selection - - if bandmin is None: - bandmin = 0 - else: - bandmin = np.amax([0, bandmin]) - if bandmax is None: - bandmax = len(data['frequency'][0]) - else: - bandmax = np.amin([len(data['frequency'][0]), bandmax]) - f = np.array(data['frequency'])[:,bandmin:bandmax] - - # line appearance - - colour = tile_properties(colour, bandmin, bandmax) - linestyle = tile_properties(linestyle, bandmin, bandmax) - marker = tile_properties(marker, bandmin, bandmax) - - # prevents unintentionally repeated legend entries - label2 = [] - if isinstance(label, str): - label2.extend(['$\mathregular{{{}}}$'.format(label)]) - else: - try: - label = ['$\mathregular{{{}}}$'.format(l) for l in label] - label2.extend(label) - except Exception: - label2.extend([label]) - label2.append(None) - label2 = tile_properties(label2, bandmin, bandmax) - - # data scaling - - d2 = data['tick_position'] - x = data['x'] - if sdata is not None: - d1 = sdata['tick_position'] - n = 0 - for i, d0 in enumerate(x): - while n <= len(d2) and not (d0 >= d2[n] and d0 <= d2[n+1]): - n += 1 - x[i] = d1[n] + ((d0 - d2[n]) * (d1[n+1] - d1[n]) / \ - (d2[n+1] - d2[n])) - else: - d1 = d2 - - # plotting - - for n in range(len(f[0])): - ax.plot(x, f[:,n], color=colour[n], linestyle=linestyle[n], - marker=marker[n], label=label2[n], **kwargs) - - # axes formatting - - if main: - if round(np.amin(f), 1) == 0: - ax.set_ylim(bottom=0) - if sdata is None: sdata = data - formatting(ax, sdata, 'frequency', **xmarkkwargs) - - return - -def add_multi(ax, data, bandmin=None, bandmax=None, main=True, label=None, - colour='winter_r', linestyle='solid', marker=None, - xmarkkwargs={}, **kwargs): - """Adds multiple phonon band structures to a set of axes. - - Scales the x-scales to match. - - Arguments - --------- - - ax : axes - axes to plot on. - data : array-like - dictionaries of dispersion data containing: - - x : array-like - high-symmetry path. - frequency : array-like - phonon frequencies. - tick_position : array-like - x-tick positions. - tick_label : array-like - x-tick labels. - - bandmin : int, optional - Zero-indexed minimum band index to plot. Default: 0. - bandmax : int, optional - Zero-indexed maximum band index to plot. Default: max index. - - main : bool, optional - set axis ticks, labels, limits. Default: True. - label : array-like, optional - legend labels. Default: None - - colour : colourmap or str or array-like or dict, optional - colourmap or colourmap name or list of colours, one for each - dispersion or a min and max colour to generate a linear - colourmap between or a dictionary with cmin and cmax - keys. Note [r,g,b] format colours should be enclosed in - and additional [], i.e. [[[r,g,b]],...]. - Default: winter_r. - linestyle : str or array-like, optional - linestyle(s) ('-', '--', '.-', ':'). Default: solid. - marker : str or array-like, optional - marker(s). Default: None. - - xmarkkwargs : dict, optional - keyword arguments for x markers passed to - matplotlib.pyplot.axvline. Set color to None to turn off. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - color: black - linewidth: axis line width - rasterized: False - - kwargs - keyword arguments passed to matplotlib.pyplot.plot. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - rasterized: False - - Returns - ------- - - None - adds plot directly to ax. - """ - - # defaults - - defkwargs = {'rasterized': False} - - if conf is None or 'multi_kwargs' not in conf or \ - conf['multi_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['multi_kwargs'], **kwargs} - - # check inputs - - assert isinstance(main, bool), 'main must be True or False' - - # line appearance - - try: - colours = mpl.cm.get_cmap(colour)(np.linspace(0, 1, len(data))) - colours = [[c] for c in colours] - except ValueError: - if isinstance(colour, mpl.colors.ListedColormap): - colours = [[colour(i)] for i in np.linspace(0, 1, len(data))] - elif isinstance(colour, str) and colour == 'skelton': - colour = tp.plot.colour.skelton() - colours = [[colour(i)] for i in np.linspace(0, 1, len(data))] - elif isinstance(colour, list) and len(colour) == 2 and len(data) != 2: - colour = tp.plot.colour.linear(*colour) - colours = [[colour(i)] for i in np.linspace(0, 1, len(data))] - elif isinstance(colour, dict): - colour = tp.plot.colour.linear(**colour) - colours = [[colour(i)] for i in np.linspace(0, 1, len(data))] - else: - colours = colour - - if label is None: - label = np.full(len(data), None) - - if isinstance(linestyle, str) or len(linestyle) == 1: - linestyle = np.repeat(linestyle, len(data)) - elif len(linestyle) < len(data): - while len(linestyle) < len(data): - linestyle.append(linestyle[-1]) - - if marker is None or isinstance(marker, (str, tuple)) or len(marker) == 1: - marker = np.repeat(marker, len(data)) - elif len(marker) < len(data): - while len(marker) < len(data): - marker.append(marker[-1]) - - # plotting - - for i in range(len(data)): - add_dispersion(ax, data[i], sdata=data[0], bandmin=bandmin, - bandmax=bandmax, main=False, label=label[i], - colour=colours[i], linestyle=linestyle[i], - marker=marker[i], **kwargs) - - # axes formatting - - if main: - if bandmin is None: - bandmin = 0 - else: - bandmin = np.amax([0, bandmin]) - if bandmax is None: - bandmax = len(data[0]['frequency'][0]) - else: - bandmax = np.amin([len(data[0]['frequency'][0]), bandmax]) - - f = [d['frequency'] for d in data] - f = np.array(f)[:,:,bandmin:bandmax] - - if round(np.amin(f), 1) == 0: - ax.set_ylim(bottom=0) - formatting(ax, data[0], 'frequency', **xmarkkwargs) - - return - -def add_alt_dispersion(ax, data, pdata, quantity, bandmin=None, bandmax=None, - temperature=300, direction='avg', label=['Longitudinal', - 'Transverse_1', 'Transverse_2', 'Optic'], - poscar='POSCAR', main=True, log=False, - interpolate=10000, smoothing=5, colour=['#44ffff', - '#ff8044', '#ff4444', '#00000010'], linestyle='-', - marker=None, workers=32, xmarkkwargs={}, verbose=False, - **kwargs): - """Plots a phono3py quantity on a high-symmetry path. - - Labels, colours and linestyles can be given one for the whole - dispersion, or one for each band, with the last entry filling all - remaining bands. Requires a POSCAR. - - Arguments - --------- - - ax : axes - axes to plot on. - data : dict - Phono3py-like data containing: - - qpoint : array-like - q-point locations. - (quantity) : array-like - plotted quantity. - temperature : array-like, optional - temperature, if necessary for quantity. - - pdata : dict - phonon dispersion data containing: - - q-point : array-like - qpoint locations. - x : array-like - high-symmetry path. - tick_position : array-like - x-tick positions. - tick_label : array-like - x-tick labels. - - quantity : str - quantity to plot. - - bandmin : int, optional - Zero-indexed minimum band index to plot. Default: 0. - bandmax : int, optional - Zero-indexed maximum band index to plot. Default: max index. - temperature : float, optional - approximate temperature in K (finds closest). Default: 300. - direction : str, optional - direction from anisotropic data, accepts x-z/ a-c, - average/ avg or normal/ norm. Default: average. - label : array-like, optional - labels per line. A single dataset could have a single label, - or the default labels the lines by type. You'll want to - change this if a minimum band index is set. - Default: ['Longitudinal', 'Transverse_1', 'Transverse_2', - 'Optic']. - - poscar : str, optional - VASP POSCAR filepath. Default: POSCAR. - - main : bool, optional - set axis ticks, label, limits. Default: True. - log : bool, optional - log the y scale. Default: False. - interpolate : int, optional - number of points per line. Default: 10,000. - smoothing : int, optional - every n points to sample. Default: 5. - - colour : str or array-like, optional - line colour(s). Note if retrieved from a colourmap or in - [r,g,b] notation, the colour should be enclosed in [], e.g. - colour = plt.get_cmap('winter_r')(linspace(0, 1, len(files))) - tp.plot.phonons.add_dispersion(..., colour=[colour[0]], ...) - Default: ['#44ffff', '#ff8044', '#ff4444', '#00000010']. - linestyle : str or array-like, optional - linestyle(s) ('-', '--', '.-', ':'). Default: solid. - marker : str or array-like, optional - marker(s). Default: None. - - workers : int, optional - number of workers for paralellised section. Default: 32. - verbose : bool, optional - Write actual temperature used if applicable. - Default: False. - - xmarkkwargs : dict, optional - keyword arguments for x markers passed to - matplotlib.pyplot.axvline. Set color to None to turn off. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - color: black - linewidth: axis line width - rasterized: False - - kwargs - keyword arguments passed to matplotlib.pyplot.plot. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - rasterized: False - - Returns - ------- - - None - adds plot directly to ax. - """ - - from functools import partial - from multiprocessing import Pool - from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer - from pymatgen.io.vasp.inputs import Poscar - from scipy.interpolate import interp1d - - # defaults - - defkwargs = {'rasterized': False} - - if conf is None or 'alt_dispersion_kwargs' not in conf or \ - conf['alt_dispersion_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['alt_dispersion_kwargs'], **kwargs} - - # check inputs - - for name, value in zip(['main', 'log'], - [ main, log]): - assert isinstance(value, bool), '{} must be True or False'.format(name) - - # Phono3py data formatting - - tnames = tp.settings.to_tp() - if quantity in tnames: quantity = tnames[quantity] - if quantity == 'kappa': quantity = 'mode_kappa' - - data = tp.data.resolve.resolve(data, quantity, temperature=temperature, - direction=direction) - if verbose and 'temperature' in data['meta']: - print('Using {} {}.'.format(data['meta']['temperature'], - data['meta']['units']['temperature'])) - y = data[quantity] - if bandmin is None: - bandmin = 0 - else: - bandmin = np.amax([0, bandmin]) - if bandmax is None: - bandmax = len(y[0]) - else: - bandmax = np.amin([len(y[0]), bandmax]) - y = np.array(y)[:,bandmin:bandmax] - qk = data['qpoint'] - - # Phonopy data formatting - - qp = pdata['qpoint'] - x = pdata['x'] - - if len(x) > 100: - xi = [x[i] for i in range(len(x)) if i % smoothing == 0] - qpi = [qp[i] for i in range(len(qp)) if i % smoothing == 0] - else: - xi = x - qpi = qp - if xi[-1] != x[-1]: qpi.append(qp[-1]); xi.append(x[-1]) - - # map Phono3py to Phonopy - - struct = Poscar.from_file(poscar).structure - sg = SpacegroupAnalyzer(struct) - symops = sg.get_point_group_operations(cartesian=False) - geq = partial(get_equivalent_qpoint, np.array(qk), symops) - with Pool(processes=workers) as pool: - min_id = pool.map(geq, qpi) - y2 = y[min_id, :] - - x, indices = np.unique(xi, return_index=True) - y2 = np.array(y2)[indices] - - # interpolate - - x2 = np.linspace(min(x), max(x), interpolate) - yinterp = interp1d(x, y2, kind='linear', axis=0) - y2 = np.abs(yinterp(x2)) - ysort = np.ravel(y2) - ysort = ysort[ysort.argsort()] - ymin = ysort[int(round(len(ysort)/100, 0))] - ymax = ysort[-1] - - # line appearance - - colour = tile_properties(colour, bandmin, bandmax) - linestyle = tile_properties(linestyle, bandmin, bandmax) - marker = tile_properties(marker, bandmin, bandmax) - - # prevents unintentionally repeated legend entries - - label2 = [] - if isinstance(label, str): - label2.extend(['$\mathregular{{{}}}$'.format(label)]) - else: - try: - label = ['$\mathregular{{{}}}$'.format(l) for l in label] - label2.extend(label) - except Exception: - label2.extend([label]) - label2.append(None) - label2 = tile_properties(label2, bandmin, bandmax) - - # plotting - - for n in range(len(y2[0])): - ax.plot(x2, y2[:,n], color=colour[n], linestyle=linestyle[n], - label=label2[n], marker=marker[n], **kwargs) - - # axes formatting - - if main: - ax.set_ylim(ymin, ymax) - formatting(ax, pdata, quantity, log=log, **xmarkkwargs) - - return - -def add_projected_dispersion(ax, data, pdata, quantity, bandmin=None, - bandmax=None, temperature=300, direction='avg', - poscar='POSCAR', main=True, interpolate=500, - colour='viridis_r', cmin=None, cmax=None, - cscale=None, unoccupied='grey', workers=32, - xmarkkwargs={}, verbose=False, **kwargs): - """Plots a phonon dispersion with projected colour. - - Plots a phonon dispersion, and projects a quantity onto the colour - axis. Requires a POSCAR. - - Arguments - --------- - - ax : axes - axes to plot on. - data : dict - Phono3py-like data containing: - - qpoint : array-like - q-point locations. - (quantity) : array-like - projected quantity. - temperature : array-like, optional - temperature, if necessary for quantity. - - pdata : dict - phonon dispersion data containing: - - q-point : array-like - qpoint locations. - x : array-like - high-symmetry path. - frequency : array-like - phonon frequencies. - tick_position : array-like - x-tick positions. - tick_label : array-like - x-tick labels. - - quantity : str - quantity to project. - - bandmin : int, optional - Zero-indexed minimum band index to plot. Default: 0. - bandmax : int, optional - Zero-indexed maximum band index to plot. Default: max index. - temperature : float, optional - approximate temperature in K (finds closest). Default: 300. - direction : str, optional - direction from anisotropic data, accepts x-z/ a-c, - average/ avg or normal/ norm. Default: average. - - poscar : str, optional - VASP POSCAR filepath. Default: POSCAR. - - main : bool, optional - set axis ticks, label, limits. Default: True. - interpolate : int, optional - number of points per path (e.g. gamma -> X) per line. - Default: 500. - - colour : colourmap or str or array-like or dict, optional - colourmap or colourmap name or #rrggbb highlight colour or - highlight, min, max colours in that order, or dictionary - with cmid and cmin and/or cmax keys. Default: viridis_r. - cmin : float, optional - colour scale minimum. Default: display 99 % data. - cmax : float, optional - colour scale maximum. Default: display 99.9 % data. - cscale : str, optional - override colour scale (linear/ log). Default: None. - unoccupied : str or array-like, optional - if the colour variable is occuption, values below 1 are - coloured in this colour. If set to None, or cmin is set, - this feature is turned off. Default: grey. - - workers : int, optional - number of workers for paralellised section. Default: 32. - verbose : bool, optional - Write actual temperature used if applicable. - Default: False. - - xmarkkwargs : dict, optional - keyword arguments for x markers passed to - matplotlib.pyplot.axvline. Set color to None to turn off. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Default - - color: black - linewidth: axis line width - rasterized: False - - kwargs - keyword arguments passed to matplotlib.pyplot.scatter. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - marker: . - rasterized: True - - Returns - ------- - - colorbar - colour bar for projected data. - """ - - from functools import partial - from multiprocessing import Pool - from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer - from pymatgen.io.vasp.inputs import Poscar - from scipy.interpolate import interp1d - - # defaults - - defkwargs = {'marker': '.', - 'rasterized': True} - - if conf is None or 'projected_dispersion_kwargs' not in conf or \ - conf['projected_dispersion_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['projected_dispersion_kwargs'], **kwargs} - - # check inputs - - assert isinstance(main, bool), 'main must be True or False' - - # Phono3py data formatting - - tnames = tp.settings.to_tp() - quantity = tnames[quantity] if quantity in tnames else quantity - if quantity == 'kappa': quantity = 'mode_kappa' - - data = tp.data.resolve.resolve(data, quantity, temperature=temperature, - direction=direction) - if verbose and 'temperature' in data['meta']: - print('Using {} {}.'.format(data['meta']['temperature'], - data['meta']['units']['temperature'])) - c = data[quantity] - if bandmin is None: - bandmin = 0 - else: - bandmin = np.amax([0, bandmin]) - if bandmax is None: - bandmax = len(c[0]) - else: - bandmax = np.amin([len(c[0]), bandmax]) - c = np.array(c)[:, bandmin:bandmax] - qk = data['qpoint'] - - # Phonopy data formatting - - qp = pdata['qpoint'] - x = pdata['x'] - f = np.array(pdata['frequency'])[:, bandmin:bandmax] - - # map Phono3py to Phonopy - - struct = Poscar.from_file(poscar).structure - sg = SpacegroupAnalyzer(struct) - symops = sg.get_point_group_operations(cartesian=False) - geq = partial(get_equivalent_qpoint, np.array(qk), symops) - with Pool(processes=workers) as pool: - min_id = pool.map(geq, qp) - c = c[min_id, :] - - x, indices = np.unique(x, return_index=True) - f = np.array(f)[indices] - c = np.array(c)[indices] - - # interpolate - - index = [0, 0] - x2, f2, c2 = [], [], [] - for d in pdata['tick_position'][1:]: - index[0] = index[1] + 1 - index[1] = next(i[0] for i in enumerate(x) if i[1] == d) - xtemp = np.linspace(x[index[0]], x[index[1]], interpolate) - finterp = interp1d(x[index[0]:index[1]], f[index[0]:index[1]], - kind='cubic', axis=0, fill_value='extrapolate') - x2.append(xtemp) - f2.append(finterp(xtemp)) - - cinterp = interp1d(x[index[0]:index[1]], c[index[0]:index[1]], - kind='linear', axis=0, fill_value='extrapolate') - c2.append(np.abs(cinterp(xtemp))) - - cmap = tp.plot.utilities.parse_colours(colour) - cnorm, extend = tp.plot.utilities.colour_scale(c2, quantity, cmap, cmin, - cmax, cscale, unoccupied) - - # plotting - - for n in range(len(f2[0][0])): - for i in range(len(x2)): - line = ax.scatter(x2[i], np.array(f2[i])[:,n], c=np.array(c2[i])[:,n], cmap=cmap, norm=cnorm, - **kwargs) - - # axes formatting - - axlabels = tp.settings.labels() - fig = ax.get_figure() - if 'dos' in fig.__dict__ and fig.__dict__['dos']: - # place colourbar outside dos - cbar = plt.colorbar(line, extend=extend) - else: - cbar = plt.colorbar(line, ax=ax, extend=extend) - cbar.set_alpha(1) - cbar.set_label(axlabels[quantity]) - tp.plot.utilities.set_locators(cbar.ax, y=cbar.ax.yaxis.get_scale()) - cbar.draw_all() - - if main: - if round(np.amin(f), 1) == 0: - ax.set_ylim(bottom=0) - formatting(ax, pdata, 'frequency', **xmarkkwargs) - - return cbar - -def add_alt_projected_dispersion(ax, data, pdata, quantity, projected, - bandmin=None, bandmax=None, temperature=300, - direction='avg', poscar='POSCAR', main=True, - log=False, interpolate=10000, smoothing=10, - colour='viridis_r', cmin=None, cmax=None, - cscale=None, unoccupied='grey', workers=32, - xmarkkwargs={}, verbose=False, **kwargs): - """Plots a phono3py quantity on a high-symmetry path and projection. - - Just because you can, doesn't mean you should. A maxim I may fail to - live up to, so I leave it to you, dear reader, to decide for - yourself. Requires a POSCAR. - - Arguments - --------- - - ax : axes - axes to plot on. - data : dict - Phono3py-like data containing: - - qpoint : array-like - q-point locations. - (quantities) : array-like - plotted and projected quantities. - temperature : array-like, optional - temperature, if necessary for quantities. - - pdata : dict - phonon dispersion data containing: - - q-point : array-like - qpoint locations. - x : array-like - high-symmetry path. - tick_position : array-like - x-tick positions. - tick_label : array-like - x-tick labels. - - quantity : str - quantity to plot. - projected: str - quantity to project. - - bandmin : int, optional - Zero-indexed minimum band index to plot. Default: 0. - bandmax : int, optional - Zero-indexed maximum band index to plot. Default: max index. - temperature : float, optional - approximate temperature in K (finds closest). Default: 300. - direction : str, optional - direction from anisotropic data, accepts x-z/ a-c, - average/ avg or normal/ norm. Default: average. - - poscar : str, optional - VASP POSCAR filepath. Default: POSCAR. - - main : bool, optional - set axis ticks, label, limits. Default: True. - log : bool, optional - log the y scale. Default: False. - interpolate : int, optional - number of points per line. Default: 10,000. - smoothing : int, optional - every n points to sample. Default: 10. - - colour : colourmap or str or array-like or dict, optional - colourmap or colourmap name or #rrggbb highlight colour or - highlight, min, max colours in that order, or dictionary - with cmid and cmin and/or cmax keys. Default: viridis_r. - cmin : float, optional - colour scale minimum. Default: display 99 % data. - cmax : float, optional - colour scale maximum. Default: display 99.9 % data. - cscale : str, optional - override colour scale (linear/ log). Default: None. - unoccupied : str, optional - if the colour variable is occuption, values below 1 are - coloured in this colour. Id set to None, or cmin is set, - this feature is turned off. Default: grey. - - workers : int, optional - number of workers for paralellised section. Default: 32. - verbose : bool, optional - Write actual temperature used if applicable. - Default: False. - - xmarkkwargs : dict, optional - keyword arguments for x markers passed to - matplotlib.pyplot.axvline. Set color to None to turn off. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - color: black - linewidth: axis line width - rasterized: False - - kwargs - keyword arguments passed to matplotlib.pyplot.scatter. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - marker: . - rasterized: True - - Returns - ------- - - colorbar - colour bar for projected data. - """ - - from functools import partial - from multiprocessing import Pool - from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer - from pymatgen.io.vasp.inputs import Poscar - from scipy.interpolate import interp1d - - # defaults - - defkwargs = {'marker': '.', - 'rasterized': True} - - if conf is None or 'alt_projected_dispersion_kwargs' not in conf or \ - conf['alt_projected_dispersion_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['alt_projected_dispersion_kwargs'], **kwargs} - - # check inputs - - for name, value in zip(['main', 'log'], - [ main, log]): - assert isinstance(value, bool), '{} must be True or False'.format(name) - - # Phono3py data formatting - - tnames = tp.settings.to_tp() - if quantity in tnames: quantity = tnames[quantity] - if projected in tnames: projected = tnames[projected] - if quantity == 'kappa': quantity = 'mode_kappa' - if projected == 'kappa': projected = 'mode_kappa' - qs = quantity if quantity == projected else [quantity, projected] - - data = tp.data.resolve.resolve(data, qs, temperature=temperature, - direction=direction) - if verbose and 'temperature' in data['meta']: - print('Using {} {}.'.format(data['meta']['temperature'], - data['meta']['units']['temperature'])) - y = data[quantity] - c = data[projected] - if bandmin is None: - bandmin = 0 - else: - bandmin = np.amax([0, bandmin]) - if bandmax is None: - bandmax = len(y[0]) - else: - bandmax = np.amin([len(y[0]), bandmax]) - y = np.array(y)[:, bandmin:bandmax] - c = np.array(c)[:, bandmin:bandmax] - qk = data['qpoint'] - - # Phonopy data formatting - - qp = pdata['qpoint'] - x = pdata['x'] - - # map Phono3py to Phonopy - - struct = Poscar.from_file(poscar).structure - sg = SpacegroupAnalyzer(struct) - symops = sg.get_point_group_operations(cartesian=False) - geq = partial(get_equivalent_qpoint, np.array(qk), symops) - with Pool(processes=workers) as pool: - min_id = pool.map(geq, qp) - y2 = y[min_id, :] - c2 = c[min_id, :] - - x, indices = np.unique(x, return_index=True) - y2 = np.array(y2)[indices] - c2 = np.array(c2)[indices] - if len(x) > 100: - xi = [x[i] for i in range(len(x)) if i % smoothing == 0] - y2 = [y2[i] for i in range(len(y2)) if i % smoothing == 0] - else: - xi = x - y2 = y2 - if xi[-1] != x[-1]: y2.append(y2[-1]); xi.append(x[-1]) - - # interpolate - - x2 = np.linspace(min(x), max(x), interpolate) - yinterp = interp1d(xi, y2, kind='cubic', axis=0) - y2 = np.abs(yinterp(x2)) - ysort = np.ravel(y2) - ysort = ysort[ysort.argsort()] - ymin = ysort[int(round(len(ysort)/100 - 1, 0))] - ymax = ysort[int(round(len(ysort)*99.9/100 - 1, 0))] - - cinterp = interp1d(x, c2, kind='cubic', axis=0) - c2 = np.abs(cinterp(x2)) - cmap = tp.plot.utilities.parse_colours(colour) - cnorm, extend = tp.plot.utilities.colour_scale(c2, projected, cmap, cmin, - cmax, cscale, unoccupied) - - # plotting - - for n in range(len(y2[0])): - line = ax.scatter(x2, y2[:,n], c=c2[:,n], cmap=cmap, norm=cnorm, - **kwargs) - - # axes formatting - - axlabels = tp.settings.labels() - fig = ax.get_figure() - if 'dos' in fig.__dict__ and fig.__dict__['dos']: - # place colourbar outside dos - cbar = plt.colorbar(line, extend=extend) - else: - cbar = plt.colorbar(line, ax=ax, extend=extend) - cbar.set_alpha(1) - cbar.set_label(axlabels[projected]) - tp.plot.utilities.set_locators(cbar.ax, y=cbar.ax.yaxis.get_scale()) - cbar.draw_all() - - if main: - ax.set_ylim(ymin, ymax) - formatting(ax, pdata, quantity, log=log, **xmarkkwargs) - - return cbar - -def add_wideband(ax, kdata, pdata, temperature=300, poscar='POSCAR', main=True, - smoothing=5, colour='viridis', workers=32, xmarkkwargs={}, - verbose=False, **kwargs): - """Plots a phonon dispersion with broadened bands. - - Requires a POSCAR. - - Arguments - --------- - - ax : axes - axes to plot on. - kdata : dict - Phono3py-like data containing: - - qpoint : array-like - q-point locations. - gamma : array-like - imaginary component of the self-energy. - temperature : array-like - temperature. - - pdata : dict - phonon dispersion data containing: - - q-point : array-like - qpoint locations. - x : array-like - high-symmetry path. - frequency : array-like - phonon frequencies. - tick_position : array-like - x-tick positions. - tick_label : array-like - x-tick labels. - - temperature : float, optional - approximate temperature in K (finds closest). Default: 300. - - poscar : str, optional - VASP POSCAR filepath. Default: POSCAR. - - main : bool, optional - set axis ticks, label, limits. Default: True. - smoothing : int, optional - every n points to sample. Default: 5. - - colour : colormap or str or list, optional - colourmap or colourmap name or max #RRGGBB colour (fades to - white) or min and max #RRGGBB colours or dictionary with - cmin and cmax keys. Default: viridis. - - workers : int, optional - number of workers for paralellised section. Default: 32. - verbose : bool, optional - Write actual temperature used if applicable. - Default: False. - - xmarkkwargs : dict, optional - keyword arguments for x markers passed to - matplotlib.pyplot.axvline. Set color to None to turn off. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - color: None - linewidth: axis line width - rasterized: False - - kwargs - keyword arguments passed to matplotlib.pyplot.pcolormesh. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - rasterized: True - shading: auto - - Returns - ------- - - None - adds plot directly to ax. - """ - - from functools import partial - from multiprocessing import Pool - from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer - from pymatgen.io.vasp.inputs import Poscar - from scipy.interpolate import interp1d - from tp.calculate import lorentzian - - # defaults - - defkwargs = {'rasterized': True, - 'shading': 'auto'} - - if conf is None or 'wideband_kwargs' not in conf or \ - conf['wideband_kwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['wideband_kwargs'], **kwargs} - - defxmarkkwargs = {'color': None} - xmarkkwargs = {**defxmarkkwargs, **xmarkkwargs} - - # check inputs - - assert isinstance(main, bool), 'main must be True or False' - - # Phono3py data formatting - - kdata = tp.data.resolve.resolve(kdata, 'gamma', temperature=temperature) - if verbose: - print('Using {} {}.'.format(kdata['meta']['temperature'], - kdata['meta']['units']['temperature'])) - c = np.array(kdata['gamma']) - qk = kdata['qpoint'] - - # Phonopy data formatting - - qp = pdata['qpoint'] - x = pdata['x'] - - qpi = [qp[i] for i in range(len(qp)) if i % smoothing == 0] - xi = [x[i] for i in range(len(x)) if i % smoothing == 0] - if xi[-1] != x[-1]: qpi.append(qp[-1]); xi.append(x[-1]) - - # map Phono3py to Phonopy - - struct = Poscar.from_file(poscar).structure - sg = SpacegroupAnalyzer(struct) - symops = sg.get_point_group_operations(cartesian=False) - geq = partial(get_equivalent_qpoint, np.array(qk), symops) - with Pool(processes=workers) as pool: - min_id = pool.map(geq, qpi) - c2 = c[min_id, :] - - x, indices = np.unique(x, return_index=True) - f = np.array(pdata['frequency'])[indices] - where = np.where(c2 == np.amax(c2)) - - # interpolate - - x2 = np.linspace(min(x), max(x), 2500) - finterp = interp1d(x, f, kind='cubic', axis=0) - f = finterp(x2) - - cinterp = interp1d(xi, c2, kind='cubic', axis=0) - c2 = np.abs(cinterp(x2)) - fmax = np.amax(np.add(f, c2)) - fmin = np.amin(np.subtract(f, c2)) - f2 = np.linspace(fmin, fmax, 2500) - - # broadening - - area = np.zeros((len(x2), len(f2))) - for q in range(len(area)): - for b in range(len(c2[q])): - area[q] = np.add(area[q], lorentzian(f2, f[q][b], c2[q][b])) - - cnorm = mpl.colors.LogNorm(vmin=np.nanmin(area), vmax=np.nanmax(area)) - - # colours - # Tries colourmap name or colourmap object, then tries a single - # colour as the max of a linear colourmap, then tries two colours as - # the min and max values. - - try: - cmap = mpl.cm.get_cmap(colour) - except ValueError: - if isinstance(colour, mpl.colors.ListedColormap): - cmap = colour - elif isinstance(colour, str): - cmap = tp.plot.colour.linear(colour) - elif isinstance(colour, list): - cmap = tp.plot.colour.linear(colour[1], colour[0]) - elif isinstance(colour, dict): - cmap = tp.plot.colour.linear(**colour) - else: - raise Exception('colour must be a colourmap, colourmap ' - 'name, single #rrggbb max colour or min ' - 'and max #rrggbb colours, or a dictionary ' - 'with cmin and cmax keys.') - - # plotting - - ax.pcolormesh(x2, f2, np.transpose(area), cmap=cmap, norm=cnorm, **kwargs) - - # axes formatting - - if main: - if round(np.amin(f), 1) == 0: - ax.set_ylim(bottom=0) - formatting(ax, pdata, 'frequency', **xmarkkwargs) - - return - -def get_equivalent_qpoint(qk, symops, qp, tol=1e-2): - """Finds the closest phono3py qpoint to a phonopy qpoint. - - Arguments - --------- - - qk : array-like - all qpoints from the phono3py kappa file. - symmops - symmetry operations (e.g. from Pymatgen) - qp : array-like - single qpoint from the phonon dispersion. - - tol : float, optional - tolerance. Default: 1e-2. - - Returns - ------- - - int - nearest qpoint index. - """ - - from pymatgen.util.coord import pbc_diff - - # Equivalent qpoints - - points = np.dot(qp, [m.rotation_matrix for m in symops]) - - # Remove duplicates - - rm_list = [] - for i in range(len(points) - 1): - for j in range(i + 1, len(points)): - if np.allclose(pbc_diff(points[i], points[j]), [0, 0, 0], tol): - rm_list.append(i) - break - seq = np.delete(points, rm_list, axis=0) - - # Find nearest - - dists = [np.min(np.sum(np.power(k - seq, 2), axis=1)) for k in qk] - - return dists.index(np.min(dists)) - -def formatting(ax, data, yquantity='frequency', log=False, **kwargs): - """Formats the axes of phonon plots. - - Arguments - --------- - - ax : axes - axes to format. - pdata : dict - phonon dispersion data containing: - - x : array-like - high-symmetry path. - tick_position : array-like - x-tick positions. - tick_label : array-like - x-tick labels. - - yquantity : str, optional - y variable. Default: frequency. - log : bool, optional - log the y scale. Default: False. - - kwargs - keyword arguments passed to matplotlib.pyplot.axvline. - Set color to None to turn off. - Defaults are defined below, which are overridden by those in - ``~/.config/tprc.yaml``, both of which are overridden by - arguments passed to this function. - Defaults: - - color: black - linewidth: axis line width - rasterized: False - - Returns - ------- - - None - formats ax directly. - """ - - # defaults - - defkwargs = {'color': 'black', - 'linewidth': ax.spines['bottom'].get_linewidth(), - 'rasterized': False} - - if conf is None or 'xmarkkwargs' not in conf or \ - conf['xmarkkwargs'] is None: - kwargs = {**defkwargs, **kwargs} - else: - kwargs = {**defkwargs, **conf['xmarkkwargs'], **kwargs} - - # lines - - if kwargs['color'] is not None: - for d in data['tick_position']: - ax.axvline(d, **kwargs) - - # formatting - - axlabels = tp.settings.labels() - ax.set_xlabel(axlabels['wavevector']) - ax.set_ylabel(axlabels[yquantity]) - - ax.set_xticks(data['tick_position']) - ax.set_xticklabels(data['tick_label']) - ax.tick_params(axis='x', which='minor', top=False, bottom=False) - ax.set_xlim(data['x'][0], data['x'][-1]) - plt.axhline(linestyle=':', linewidth=ax.spines['bottom'].get_linewidth()) - scale = 'log' if log else 'linear' - tp.plot.utilities.set_locators(ax, y=scale) - - return - -def tile_properties(properties, bandmin, bandmax): - """Tiles properties for dispersion and alt_dispersion - - Allows for different colour formats and fills out arrays with the - last element or selects a subset. - - Arguments - --------- - - property : array-like or str - array or string to tile. - bandmin : int - minimum band. - bandmax : int - maximum band. - - Returns - ------- - - tiled - array. - """ - - bdiff = bandmax - bandmin - if isinstance(properties, str) or properties is None: - tiled = np.repeat(properties, bdiff) - elif len(properties) == 1: - tiled = np.tile(properties, (bdiff, 1)) - elif len(properties) == bdiff: - tiled = properties - elif len(properties) > bdiff: - if len(properties) >= bandmax: - tiled = properties[bandmin:bandmax] - else: - tiled = properties[:bdiff] - elif len(properties) < bdiff: - tiled = list(properties) - while len(tiled) < bdiff: - tiled.append(tiled[-1]) - - return tiled +"""Tools for dealing with phonon dispersions. + +Contains the traditional phonon dispersion plotter, as well as various +ways of projecting other quantitites onto a high-symmetry path. + +Functions +--------- + + add_dispersion: + phonon dispersion. + add_multi: + phonon dispersions. + add_alt_dispersion: + phono3py quantity against high symmetry path. + add_projected_dispersion: + phonon dispersion with phono3py quantity on colour axis. + add_alt_projected_dispersion: + alt_dispersion + projection. + add_wideband: + phonon dispersion broadened according to scattering. + + get_equivalent_qpoint: + converts phonopy to phono3py qpoints. + + formatting: + formatting axes. + tile_properties: + tiling properties semi-intelligently. +""" + +import matplotlib as mpl +import matplotlib.pyplot as plt +import numpy as np +import os +import tp +import warnings +import yaml + +warnings.filterwarnings('ignore', module='matplotlib') +warnings.filterwarnings('ignore', module='scipy') + +try: + filename = '{}/.config/tprc.yaml'.format(os.path.expanduser("~")) + with open(filename, 'r') as f: + conf = yaml.safe_load(f) +except yaml.parser.ParserError: + warnings.warn('Failed to read ~/.config/tprc.yaml') + conf = None +except FileNotFoundError: + conf = None + +def add_dispersion(ax, data, sdata=None, bandmin=None, bandmax=None, main=True, + label=None, colour='#800080', linestyle='solid', + marker=None, xmarkkwargs={}, **kwargs): + """Adds a phonon band structure to a set of axes. + + Labels, colours and linestyles can be given one for the whole + dispersion, or one for each band, with the last entry filling all + remaining bands. + + Arguments + --------- + ax : axes + axes to plot on. + data : dict + dispersion data containing: + + x : array-like + high-symmetry path. + frequency : array-like + phonon frequencies. + tick_position : array-like + x-tick positions. + tick_label : array-like + x-tick labels. + + sdata : dict, optional + dispersion data to scale to, same format as data. + Default: None. + bandmin : int, optional + zero-indexed minimum band index to plot. Default: None. + bandmax : int, optional + zero-indexed maximum band index to plot. Default: None. + + main : bool, optional + set axis ticks, labels, limits. Default: True. + label : str, optional + legend label(s). Default: None + + colour : str or array-like, optional + line colour(s). Note if retrieved from a colourmap or in + [r,g,b] notation, the colour should be enclosed in [], e.g. + colour = plt.get_cmap('winter_r')(linspace(0, 1, len(files))) + tp.plot.phonons.add_dispersion(..., colour=[colour[0]], ...) + Default: #800080. + linestyle : str or array-like, optional + linestyle(s) ('-', '--', '.-', ':'). Default: solid. + marker : str or array-like, optional + marker(s). Default: None. + + xmarkkwargs : dict, optional + keyword arguments for x markers passed to + matplotlib.pyplot.axvline. Set color to None to turn off. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + color: black + linewidth: axis line width + rasterized: False + + kwargs + keyword arguments passed to matplotlib.pyplot.plot. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + rasterized: False + + Returns + ------- + + None + adds plot directly to ax. + """ + + # defaults + + defkwargs = {'rasterized': False} + + if conf is None or 'dispersion_kwargs' not in conf or \ + conf['dispersion_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['dispersion_kwargs'], **kwargs} + + # check inputs + + assert isinstance(main, bool), 'main must be True or False' + + # data selection + + if bandmin is None: + bandmin = 0 + else: + bandmin = np.amax([0, bandmin]) + if bandmax is None: + bandmax = len(data['frequency'][0]) + else: + bandmax = np.amin([len(data['frequency'][0]), bandmax]) + f = np.array(data['frequency'])[:,bandmin:bandmax] + + # line appearance + + colour = tile_properties(colour, bandmin, bandmax) + linestyle = tile_properties(linestyle, bandmin, bandmax) + marker = tile_properties(marker, bandmin, bandmax) + + # prevents unintentionally repeated legend entries + if isinstance(label, np.ndarray): + label = list(label) + elif not isinstance(label, list): + label = [label] + label.append(None) + label = tile_properties(label, bandmin, bandmax) + + # data scaling + + d2 = data['tick_position'] + x = data['x'] + if sdata is not None: + d1 = sdata['tick_position'] + n = 0 + for i, d0 in enumerate(x): + while n <= len(d2) and not (d0 >= d2[n] and d0 <= d2[n+1]): + n += 1 + x[i] = d1[n] + ((d0 - d2[n]) * (d1[n+1] - d1[n]) / \ + (d2[n+1] - d2[n])) + else: + d1 = d2 + + # plotting + + for n in range(len(f[0])): + ax.plot(x, f[:,n], color=colour[n], linestyle=linestyle[n], + marker=marker[n], label=label[n], **kwargs) + + # axes formatting + + if main: + if round(np.amin(f), 1) == 0: + ax.set_ylim(bottom=0) + if sdata is None: sdata = data + formatting(ax, sdata, 'frequency', **xmarkkwargs) + + return + +def add_multi(ax, data, bandmin=None, bandmax=None, main=True, label=None, + colour='winter_r', linestyle='solid', marker=None, + xmarkkwargs={}, **kwargs): + """Adds multiple phonon band structures to a set of axes. + + Scales the x-scales to match. + + Arguments + --------- + + ax : axes + axes to plot on. + data : array-like + dictionaries of dispersion data containing: + + x : array-like + high-symmetry path. + frequency : array-like + phonon frequencies. + tick_position : array-like + x-tick positions. + tick_label : array-like + x-tick labels. + + bandmin : int, optional + Zero-indexed minimum band index to plot. Default: 0. + bandmax : int, optional + Zero-indexed maximum band index to plot. Default: max index. + + main : bool, optional + set axis ticks, labels, limits. Default: True. + label : array-like, optional + legend labels. Default: None + + colour : colourmap or str or array-like or dict, optional + colourmap or colourmap name or list of colours, one for + each dispersion or a min and max colour to generate a + linear colourmap between or a dictionary with cmin and cmax + keys. Note [r,g,b] format colours should be enclosed in an + additional [], i.e. [[[r,g,b]],...]. + Default: winter_r. + linestyle : str or array-like, optional + linestyle(s) ('-', '--', '.-', ':'). Default: solid. + marker : str or array-like, optional + marker(s). Default: None. + + xmarkkwargs : dict, optional + keyword arguments for x markers passed to + matplotlib.pyplot.axvline. Set color to None to turn off. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + color: black + linewidth: axis line width + rasterized: False + + kwargs + keyword arguments passed to matplotlib.pyplot.plot. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + rasterized: False + + Returns + ------- + + None + adds plot directly to ax. + """ + + # defaults + + defkwargs = {'rasterized': False} + + if conf is None or 'multi_kwargs' not in conf or \ + conf['multi_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['multi_kwargs'], **kwargs} + + # check inputs + + assert isinstance(main, bool), 'main must be True or False' + + # line appearance + + try: + colours = mpl.cm.get_cmap(colour)(np.linspace(0, 1, len(data))) + colours = [[c] for c in colours] + except ValueError: + if isinstance(colour, mpl.colors.ListedColormap): + colours = [[colour(i)] for i in np.linspace(0, 1, len(data))] + elif isinstance(colour, str) and colour == 'skelton': + colour = tp.plot.colour.skelton() + colours = [[colour(i)] for i in np.linspace(0, 1, len(data))] + elif isinstance(colour, list) and len(colour) == 2 and len(data) != 2: + colour = tp.plot.colour.linear(*colour) + colours = [[colour(i)] for i in np.linspace(0, 1, len(data))] + elif isinstance(colour, dict): + colour = tp.plot.colour.linear(**colour) + colours = [[colour(i)] for i in np.linspace(0, 1, len(data))] + elif isinstance(colour, str): + colours = [colour] + else: + colours = colour + + if label is None: + label = np.full(len(data), None) + + if isinstance(linestyle, str) or len(linestyle) == 1: + linestyle = np.repeat(linestyle, len(data)) + elif len(linestyle) < len(data): + while len(linestyle) < len(data): + linestyle.append(linestyle[-1]) + + if marker is None or isinstance(marker, (str, tuple)) or len(marker) == 1: + marker = np.repeat(marker, len(data)) + elif len(marker) < len(data): + while len(marker) < len(data): + marker.append(marker[-1]) + + # plotting + + for i in range(len(data)): + add_dispersion(ax, data[i], sdata=data[0], bandmin=bandmin, + bandmax=bandmax, main=False, label=label[i], + colour=colours[i], linestyle=linestyle[i], + marker=marker[i], **kwargs) + + # axes formatting + + if main: + if bandmin is None: + bandmin = 0 + else: + bandmin = np.amax([0, bandmin]) + + if bandmax is None: + bandmax = len(data[0]['frequency'][0]) + else: + bandmax = np.amin([len(data[0]['frequency'][0]), bandmax]) + + f = [d['frequency'] for d in data] + f = np.array(f)[:,:,bandmin:bandmax] + + if round(np.amin(f), 1) == 0: + ax.set_ylim(bottom=0) + formatting(ax, data[0], 'frequency', **xmarkkwargs) + + return + +def add_alt_dispersion(ax, data, pdata, quantity, bandmin=None, bandmax=None, + temperature=300, direction='avg', label=['Longitudinal', + 'Transverse_1', 'Transverse_2', 'Optic'], + poscar='POSCAR', main=True, log=False, + interpolate=10000, smoothing=5, colour=['#44ffff', + '#ff8044', '#ff4444', '#00000010'], linestyle='-', + marker=None, workers=32, xmarkkwargs={}, verbose=False, + **kwargs): + """Plots a phono3py quantity on a high-symmetry path. + + Labels, colours and linestyles can be given one for the whole + dispersion, or one for each band, with the last entry filling all + remaining bands. Requires a POSCAR. + + Arguments + --------- + + ax : axes + axes to plot on. + data : dict + Phono3py-like data containing: + + qpoint : array-like + q-point locations. + (quantity) : array-like + plotted quantity. + temperature : array-like, optional + temperature, if necessary for quantity. + + pdata : dict + phonon dispersion data containing: + + q-point : array-like + qpoint locations. + x : array-like + high-symmetry path. + tick_position : array-like + x-tick positions. + tick_label : array-like + x-tick labels. + + quantity : str + quantity to plot. + + bandmin : int, optional + Zero-indexed minimum band index to plot. Default: 0. + bandmax : int, optional + Zero-indexed maximum band index to plot. Default: max index. + temperature : float, optional + approximate temperature in K (finds closest). Default: 300. + direction : str, optional + direction from anisotropic data, accepts x-z/ a-c, + average/ avg or normal/ norm. Default: average. + label : array-like, optional + labels per line. A single dataset could have a single label, + or the default labels the lines by type. You'll want to + change this if a minimum band index is set. + Default: ['Longitudinal', 'Transverse_1', 'Transverse_2', + 'Optic']. + + poscar : str, optional + VASP POSCAR filepath. Default: POSCAR. + + main : bool, optional + set axis ticks, label, limits. Default: True. + log : bool, optional + log the y scale. Default: False. + interpolate : int, optional + number of points per line. Default: 10,000. + smoothing : int, optional + every n points to sample. Default: 5. + + colour : str or array-like, optional + line colour(s). Note if retrieved from a colourmap or in + [r,g,b] notation, the colour should be enclosed in [], e.g. + colour = plt.get_cmap('winter_r')(linspace(0, 1, len(files))) + tp.plot.phonons.add_dispersion(..., colour=[colour[0]], ...) + Default: ['#44ffff', '#ff8044', '#ff4444', '#00000010']. + linestyle : str or array-like, optional + linestyle(s) ('-', '--', '.-', ':'). Default: solid. + marker : str or array-like, optional + marker(s). Default: None. + + workers : int, optional + number of workers for paralellised section. Default: 32. + verbose : bool, optional + Write actual temperature used if applicable. + Default: False. + + xmarkkwargs : dict, optional + keyword arguments for x markers passed to + matplotlib.pyplot.axvline. Set color to None to turn off. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + color: black + linewidth: axis line width + rasterized: False + + kwargs + keyword arguments passed to matplotlib.pyplot.plot. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + rasterized: False + + Returns + ------- + + None + adds plot directly to ax. + """ + + from functools import partial + from multiprocessing import Pool + from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer + from pymatgen.io.vasp.inputs import Poscar + from scipy.interpolate import interp1d + + # defaults + + defkwargs = {'rasterized': False} + + if conf is None or 'alt_dispersion_kwargs' not in conf or \ + conf['alt_dispersion_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['alt_dispersion_kwargs'], **kwargs} + + # check inputs + + for name, value in zip(['main', 'log'], + [ main, log]): + assert isinstance(value, bool), '{} must be True or False'.format(name) + + # Phono3py data formatting + + tnames = tp.settings.to_tp() + if quantity in tnames: quantity = tnames[quantity] + if quantity == 'kappa': quantity = 'mode_kappa' + + data = tp.data.utilities.resolve(data, quantity, temperature=temperature, + direction=direction) + if verbose and 'temperature' in data['meta']: + print('Using {} {}.'.format(data['meta']['temperature'], + data['meta']['units']['temperature'])) + y = data[quantity] + if bandmin is None: + bandmin = 0 + else: + bandmin = np.amax([0, bandmin]) + if bandmax is None: + bandmax = len(y[0]) + else: + bandmax = np.amin([len(y[0]), bandmax]) + y = np.array(y)[:,bandmin:bandmax] + qk = data['qpoint'] + + # Phonopy data formatting + + qp = pdata['qpoint'] + x = pdata['x'] + + if len(x) > 100: + xi = [x[i] for i in range(len(x)) if i % smoothing == 0] + qpi = [qp[i] for i in range(len(qp)) if i % smoothing == 0] + else: + xi = x + qpi = qp + if xi[-1] != x[-1]: qpi.append(qp[-1]); xi.append(x[-1]) + + # map Phono3py to Phonopy + + struct = Poscar.from_file(poscar).structure + sg = SpacegroupAnalyzer(struct) + symops = sg.get_point_group_operations(cartesian=False) + geq = partial(get_equivalent_qpoint, np.array(qk), symops) + with Pool(processes=workers) as pool: + min_id = pool.map(geq, qpi) + y2 = y[min_id, :] + + x, indices = np.unique(xi, return_index=True) + y2 = np.array(y2)[indices] + + # interpolate + + x2 = np.linspace(min(x), max(x), interpolate) + yinterp = interp1d(x, y2, kind='linear', axis=0) + y2 = np.abs(yinterp(x2)) + ysort = np.ravel(y2) + ysort = ysort[ysort.argsort()] + ymin = ysort[int(round(len(ysort)/100, 0))] + ymax = ysort[-1] + + # line appearance + + colour = tile_properties(colour, bandmin, bandmax) + linestyle = tile_properties(linestyle, bandmin, bandmax) + marker = tile_properties(marker, bandmin, bandmax) + + # prevents unintentionally repeated legend entries + label.append(None) + label = tile_properties(label, bandmin, bandmax) + + # plotting + + for n in range(len(y2[0])): + ax.plot(x2, y2[:,n], color=colour[n], linestyle=linestyle[n], + label=label[n], marker=marker[n], **kwargs) + + # axes formatting + + if main: + ax.set_ylim(ymin, ymax) + formatting(ax, pdata, quantity, log=log, **xmarkkwargs) + + return + +def add_projected_dispersion(ax, data, pdata, quantity, bandmin=None, + bandmax=None, temperature=300, direction='avg', + poscar='POSCAR', main=True, interpolate=500, + colour='viridis_r', cmin=None, cmax=None, + cscale=None, unoccupied='grey', workers=32, + xmarkkwargs={}, verbose=False, **kwargs): + """Plots a phonon dispersion with projected colour. + + Plots a phonon dispersion, and projects a quantity onto the colour + axis. Requires a POSCAR. + + Arguments + --------- + + ax : axes + axes to plot on. + data : dict + Phono3py-like data containing: + + qpoint : array-like + q-point locations. + (quantity) : array-like + projected quantity. + temperature : array-like, optional + temperature, if necessary for quantity. + + pdata : dict + phonon dispersion data containing: + + q-point : array-like + qpoint locations. + x : array-like + high-symmetry path. + frequency : array-like + phonon frequencies. + tick_position : array-like + x-tick positions. + tick_label : array-like + x-tick labels. + + quantity : str + quantity to project. + + bandmin : int, optional + Zero-indexed minimum band index to plot. Default: 0. + bandmax : int, optional + Zero-indexed maximum band index to plot. Default: max index. + temperature : float, optional + approximate temperature in K (finds closest). Default: 300. + direction : str, optional + direction from anisotropic data, accepts x-z/ a-c, + average/ avg or normal/ norm. Default: average. + + poscar : str, optional + VASP POSCAR filepath. Default: POSCAR. + + main : bool, optional + set axis ticks, label, limits. Default: True. + interpolate : int, optional + number of points per path (e.g. gamma -> X) per line. + Default: 500. + + colour : colourmap or str or array-like or dict, optional + colourmap or colourmap name or highlight colour or + highlight, min, max colours in that order, or dictionary + with cmid and cmin and/or cmax keys. Colour format must be + hex or rgb (array) or a named colour recognised by + matplotlib. Default: viridis_r. + cmin : float, optional + colour scale minimum. Default: display 99 % data. + cmax : float, optional + colour scale maximum. Default: display 99.9 % data. + cscale : str, optional + override colour scale (linear/ log). Default: None. + unoccupied : str or array-like, optional + if the colour variable is occuption, values below 1 are + coloured in this colour. If set to None, or cmin is set, + this feature is turned off. Default: grey. + + workers : int, optional + number of workers for paralellised section. Default: 32. + verbose : bool, optional + Write actual temperature used if applicable. + Default: False. + + xmarkkwargs : dict, optional + keyword arguments for x markers passed to + matplotlib.pyplot.axvline. Set color to None to turn off. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Default + + color: black + linewidth: axis line width + rasterized: False + + kwargs + keyword arguments passed to matplotlib.pyplot.scatter. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + marker: . + rasterized: True + + Returns + ------- + + colorbar + colour bar for projected data. + """ + + from functools import partial + from multiprocessing import Pool + from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer + from pymatgen.io.vasp.inputs import Poscar + from scipy.interpolate import interp1d + + # defaults + + defkwargs = {'marker': '.', + 'rasterized': True} + + if conf is None or 'projected_dispersion_kwargs' not in conf or \ + conf['projected_dispersion_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['projected_dispersion_kwargs'], **kwargs} + + # check inputs + + assert isinstance(main, bool), 'main must be True or False' + + # Phono3py data formatting + + tnames = tp.settings.to_tp() + quantity = tnames[quantity] if quantity in tnames else quantity + if quantity == 'kappa': quantity = 'mode_kappa' + + data = tp.data.utilities.resolve(data, quantity, temperature=temperature, + direction=direction) + if verbose and 'temperature' in data['meta']: + print('Using {} {}.'.format(data['meta']['temperature'], + data['meta']['units']['temperature'])) + c = data[quantity] + if bandmin is None: + bandmin = 0 + else: + bandmin = np.amax([0, bandmin]) + if bandmax is None: + bandmax = len(c[0]) + else: + bandmax = np.amin([len(c[0]), bandmax]) + c = np.array(c)[:, bandmin:bandmax] + qk = data['qpoint'] + + # Phonopy data formatting + + qp = pdata['qpoint'] + x = pdata['x'] + f = np.array(pdata['frequency'])[:, bandmin:bandmax] + + # map Phono3py to Phonopy + + struct = Poscar.from_file(poscar).structure + sg = SpacegroupAnalyzer(struct) + symops = sg.get_point_group_operations(cartesian=False) + geq = partial(get_equivalent_qpoint, np.array(qk), symops) + with Pool(processes=workers) as pool: + min_id = pool.map(geq, qp) + c = c[min_id, :] + + x, indices = np.unique(x, return_index=True) + f = np.array(f)[indices] + c = np.array(c)[indices] + + # interpolate + + index = [0, 0] + x2, f2, c2 = [], [], [] + for d in pdata['tick_position'][1:]: + index[0] = index[1] + 1 + index[1] = next(i[0] for i in enumerate(x) if i[1] == d) + xtemp = np.linspace(x[index[0]], x[index[1]], interpolate) + finterp = interp1d(x[index[0]:index[1]], f[index[0]:index[1]], + kind='cubic', axis=0, fill_value='extrapolate') + x2.append(xtemp) + f2.append(finterp(xtemp)) + + cinterp = interp1d(x[index[0]:index[1]], c[index[0]:index[1]], + kind='linear', axis=0, fill_value='extrapolate') + c2.append(np.abs(cinterp(xtemp))) + + cmap = tp.plot.utilities.parse_colours(colour) + cnorm, extend = tp.plot.utilities.colour_scale(c2, quantity, cmap, cmin, + cmax, cscale, unoccupied) + + # plotting + + for n in range(len(f2[0][0])): + for i in range(len(x2)): + line = ax.scatter(x2[i], np.array(f2[i])[:,n], c=np.array(c2[i])[:,n], cmap=cmap, norm=cnorm, + **kwargs) + + # axes formatting + + axlabels = tp.settings.labels() + fig = ax.get_figure() + if 'dos' in fig.__dict__ and fig.__dict__['dos']: + # place colourbar outside dos + cbar = plt.colorbar(line, extend=extend) + else: + cbar = plt.colorbar(line, ax=ax, extend=extend) + cbar.set_alpha(1) + cbar.set_label(axlabels[quantity]) + tp.plot.utilities.set_locators(cbar.ax, y=cbar.ax.yaxis.get_scale()) + cbar.draw_all() + + if main: + if round(np.amin(f), 1) == 0: + ax.set_ylim(bottom=0) + formatting(ax, pdata, 'frequency', **xmarkkwargs) + + return cbar + +def add_alt_projected_dispersion(ax, data, pdata, quantity, projected, + bandmin=None, bandmax=None, temperature=300, + direction='avg', poscar='POSCAR', main=True, + log=False, interpolate=10000, smoothing=10, + colour='viridis_r', cmin=None, cmax=None, + cscale=None, unoccupied='grey', workers=32, + xmarkkwargs={}, verbose=False, **kwargs): + """Plots a phono3py quantity on a high-symmetry path and projection. + + Just because you can, doesn't mean you should. A maxim I may fail to + live up to, so I leave it to you, dear reader, to decide for + yourself. Requires a POSCAR. + + Arguments + --------- + + ax : axes + axes to plot on. + data : dict + Phono3py-like data containing: + + qpoint : array-like + q-point locations. + (quantities) : array-like + plotted and projected quantities. + temperature : array-like, optional + temperature, if necessary for quantities. + + pdata : dict + phonon dispersion data containing: + + q-point : array-like + qpoint locations. + x : array-like + high-symmetry path. + tick_position : array-like + x-tick positions. + tick_label : array-like + x-tick labels. + + quantity : str + quantity to plot. + projected: str + quantity to project. + + bandmin : int, optional + Zero-indexed minimum band index to plot. Default: 0. + bandmax : int, optional + Zero-indexed maximum band index to plot. Default: max index. + temperature : float, optional + approximate temperature in K (finds closest). Default: 300. + direction : str, optional + direction from anisotropic data, accepts x-z/ a-c, + average/ avg or normal/ norm. Default: average. + + poscar : str, optional + VASP POSCAR filepath. Default: POSCAR. + + main : bool, optional + set axis ticks, label, limits. Default: True. + log : bool, optional + log the y scale. Default: False. + interpolate : int, optional + number of points per line. Default: 10,000. + smoothing : int, optional + every n points to sample. Default: 10. + + colour : colourmap or str or array-like or dict, optional + colourmap or colourmap name or highlight colour or + highlight, min, max colours in that order, or dictionary + with cmid and cmin and/or cmax keys. Colour format must be + hex or rgb (array) or a named colour recognised by + matplotlib. Default: viridis_r. + cmin : float, optional + colour scale minimum. Default: display 99 % data. + cmax : float, optional + colour scale maximum. Default: display 99.9 % data. + cscale : str, optional + override colour scale (linear/ log). Default: None. + unoccupied : str, optional + if the colour variable is occuption, values below 1 are + coloured in this colour. Id set to None, or cmin is set, + this feature is turned off. Default: grey. + + workers : int, optional + number of workers for paralellised section. Default: 32. + verbose : bool, optional + Write actual temperature used if applicable. + Default: False. + + xmarkkwargs : dict, optional + keyword arguments for x markers passed to + matplotlib.pyplot.axvline. Set color to None to turn off. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + color: black + linewidth: axis line width + rasterized: False + + kwargs + keyword arguments passed to matplotlib.pyplot.scatter. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + marker: . + rasterized: True + + Returns + ------- + + colorbar + colour bar for projected data. + """ + + from functools import partial + from multiprocessing import Pool + from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer + from pymatgen.io.vasp.inputs import Poscar + from scipy.interpolate import interp1d + + # defaults + + defkwargs = {'marker': '.', + 'rasterized': True} + + if conf is None or 'alt_projected_dispersion_kwargs' not in conf or \ + conf['alt_projected_dispersion_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['alt_projected_dispersion_kwargs'], **kwargs} + + # check inputs + + for name, value in zip(['main', 'log'], + [ main, log]): + assert isinstance(value, bool), '{} must be True or False'.format(name) + + # Phono3py data formatting + + tnames = tp.settings.to_tp() + if quantity in tnames: quantity = tnames[quantity] + if projected in tnames: projected = tnames[projected] + if quantity == 'kappa': quantity = 'mode_kappa' + if projected == 'kappa': projected = 'mode_kappa' + qs = quantity if quantity == projected else [quantity, projected] + + data = tp.data.utilities.resolve(data, qs, temperature=temperature, + direction=direction) + if verbose and 'temperature' in data['meta']: + print('Using {} {}.'.format(data['meta']['temperature'], + data['meta']['units']['temperature'])) + y = data[quantity] + c = data[projected] + if bandmin is None: + bandmin = 0 + else: + bandmin = np.amax([0, bandmin]) + if bandmax is None: + bandmax = len(y[0]) + else: + bandmax = np.amin([len(y[0]), bandmax]) + y = np.array(y)[:, bandmin:bandmax] + c = np.array(c)[:, bandmin:bandmax] + qk = data['qpoint'] + + # Phonopy data formatting + + qp = pdata['qpoint'] + x = pdata['x'] + + # map Phono3py to Phonopy + + struct = Poscar.from_file(poscar).structure + sg = SpacegroupAnalyzer(struct) + symops = sg.get_point_group_operations(cartesian=False) + geq = partial(get_equivalent_qpoint, np.array(qk), symops) + with Pool(processes=workers) as pool: + min_id = pool.map(geq, qp) + y2 = y[min_id, :] + c2 = c[min_id, :] + + x, indices = np.unique(x, return_index=True) + y2 = np.array(y2)[indices] + c2 = np.array(c2)[indices] + if len(x) > 100: + xi = [x[i] for i in range(len(x)) if i % smoothing == 0] + y2 = [y2[i] for i in range(len(y2)) if i % smoothing == 0] + else: + xi = x + y2 = y2 + if xi[-1] != x[-1]: y2.append(y2[-1]); xi.append(x[-1]) + + # interpolate + + x2 = np.linspace(min(x), max(x), interpolate) + yinterp = interp1d(xi, y2, kind='cubic', axis=0) + y2 = np.abs(yinterp(x2)) + ysort = np.ravel(y2) + ysort = ysort[ysort.argsort()] + ymin = ysort[int(round(len(ysort)/100 - 1, 0))] + ymax = ysort[int(round(len(ysort)*99.9/100 - 1, 0))] + + cinterp = interp1d(x, c2, kind='cubic', axis=0) + c2 = np.abs(cinterp(x2)) + cmap = tp.plot.utilities.parse_colours(colour) + cnorm, extend = tp.plot.utilities.colour_scale(c2, projected, cmap, cmin, + cmax, cscale, unoccupied) + + # plotting + + for n in range(len(y2[0])): + line = ax.scatter(x2, y2[:,n], c=c2[:,n], cmap=cmap, norm=cnorm, + **kwargs) + + # axes formatting + + axlabels = tp.settings.labels() + fig = ax.get_figure() + if 'dos' in fig.__dict__ and fig.__dict__['dos']: + # place colourbar outside dos + cbar = plt.colorbar(line, extend=extend) + else: + cbar = plt.colorbar(line, ax=ax, extend=extend) + cbar.set_alpha(1) + cbar.set_label(axlabels[projected]) + tp.plot.utilities.set_locators(cbar.ax, y=cbar.ax.yaxis.get_scale()) + cbar.draw_all() + + if main: + ax.set_ylim(ymin, ymax) + formatting(ax, pdata, quantity, log=log, **xmarkkwargs) + + return cbar + +def add_wideband(ax, kdata, pdata, temperature=300, poscar='POSCAR', main=True, + smoothing=5, colour='viridis', workers=32, xmarkkwargs={}, + verbose=False, **kwargs): + """Plots a phonon dispersion with broadened bands. + + Requires a POSCAR. + + Arguments + --------- + + ax : axes + axes to plot on. + kdata : dict + Phono3py-like data containing: + + qpoint : array-like + q-point locations. + gamma : array-like + imaginary component of the self-energy. + temperature : array-like + temperature. + + pdata : dict + phonon dispersion data containing: + + q-point : array-like + qpoint locations. + x : array-like + high-symmetry path. + frequency : array-like + phonon frequencies. + tick_position : array-like + x-tick positions. + tick_label : array-like + x-tick labels. + + temperature : float, optional + approximate temperature in K (finds closest). Default: 300. + + poscar : str, optional + VASP POSCAR filepath. Default: POSCAR. + + main : bool, optional + set axis ticks, label, limits. Default: True. + smoothing : int, optional + every n points to sample. Default: 5. + + colour : colormap or str or list, optional + colourmap or colourmap name or max colour (fades to white) + or min and max colours or dictionary with cmin and cmax + keys. Colour format must be hex or rgb (array) or a named + colour recognised by matplotlib. Default: viridis. + + workers : int, optional + number of workers for paralellised section. Default: 32. + verbose : bool, optional + Write actual temperature used if applicable. + Default: False. + + xmarkkwargs : dict, optional + keyword arguments for x markers passed to + matplotlib.pyplot.axvline. Set color to None to turn off. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + color: None + linewidth: axis line width + rasterized: False + + kwargs + keyword arguments passed to matplotlib.pyplot.pcolormesh. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + rasterized: True + shading: auto + + Returns + ------- + + None + adds plot directly to ax. + """ + + from functools import partial + from multiprocessing import Pool + from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer + from pymatgen.io.vasp.inputs import Poscar + from scipy.interpolate import interp1d + from tp.calculate import lorentzian + + # defaults + + defkwargs = {'rasterized': True, + 'shading': 'auto'} + + if conf is None or 'wideband_kwargs' not in conf or \ + conf['wideband_kwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['wideband_kwargs'], **kwargs} + + defxmarkkwargs = {'color': None} + xmarkkwargs = {**defxmarkkwargs, **xmarkkwargs} + + # check inputs + + assert isinstance(main, bool), 'main must be True or False' + + # Phono3py data formatting + + kdata = tp.data.utilities.resolve(kdata, 'gamma', temperature=temperature) + if verbose: + print('Using {} {}.'.format(kdata['meta']['temperature'], + kdata['meta']['units']['temperature'])) + c = np.array(kdata['gamma']) + qk = kdata['qpoint'] + + # Phonopy data formatting + + qp = pdata['qpoint'] + x = pdata['x'] + + qpi = [qp[i] for i in range(len(qp)) if i % smoothing == 0] + xi = [x[i] for i in range(len(x)) if i % smoothing == 0] + if xi[-1] != x[-1]: qpi.append(qp[-1]); xi.append(x[-1]) + + # map Phono3py to Phonopy + + struct = Poscar.from_file(poscar).structure + sg = SpacegroupAnalyzer(struct) + symops = sg.get_point_group_operations(cartesian=False) + geq = partial(get_equivalent_qpoint, np.array(qk), symops) + with Pool(processes=workers) as pool: + min_id = pool.map(geq, qpi) + c2 = c[min_id, :] + + x, indices = np.unique(x, return_index=True) + f = np.array(pdata['frequency'])[indices] + where = np.where(c2 == np.amax(c2)) + + # interpolate + + x2 = np.linspace(min(x), max(x), 2500) + finterp = interp1d(x, f, kind='cubic', axis=0) + f = finterp(x2) + + cinterp = interp1d(xi, c2, kind='cubic', axis=0) + c2 = np.abs(cinterp(x2)) + fmax = np.amax(np.add(f, c2)) + fmin = np.amin(np.subtract(f, c2)) + f2 = np.linspace(fmin, fmax, 2500) + + # broadening + + area = np.zeros((len(x2), len(f2))) + for q in range(len(area)): + for b in range(len(c2[q])): + area[q] = np.add(area[q], lorentzian(f2, f[q][b], c2[q][b])) + + cnorm = mpl.colors.LogNorm(vmin=np.nanmin(area), vmax=np.nanmax(area)) + + # colours + # Tries colourmap name or colourmap object, then tries a single + # colour as the max of a linear colourmap, then tries two colours as + # the min and max values. + + try: + cmap = mpl.cm.get_cmap(colour) + except ValueError: + if isinstance(colour, mpl.colors.ListedColormap): + cmap = colour + elif isinstance(colour, str): + cmap = tp.plot.colour.linear(colour) + elif isinstance(colour, list): + cmap = tp.plot.colour.linear(colour[1], colour[0]) + elif isinstance(colour, dict): + cmap = tp.plot.colour.linear(**colour) + else: + raise Exception('colour must be a colourmap, colourmap ' + 'name, single #rrggbb max colour or min ' + 'and max #rrggbb colours, or a dictionary ' + 'with cmin and cmax keys.') + + # plotting + + ax.pcolormesh(x2, f2, np.transpose(area), cmap=cmap, norm=cnorm, **kwargs) + + # axes formatting + + if main: + if round(np.amin(f), 1) == 0: + ax.set_ylim(bottom=0) + formatting(ax, pdata, 'frequency', **xmarkkwargs) + + return + +def get_equivalent_qpoint(qk, symops, qp, tol=1e-2): + """Finds the closest phono3py qpoint to a phonopy qpoint. + + Arguments + --------- + + qk : array-like + all qpoints from the phono3py kappa file. + symmops + symmetry operations (e.g. from Pymatgen) + qp : array-like + single qpoint from the phonon dispersion. + + tol : float, optional + tolerance. Default: 1e-2. + + Returns + ------- + + int + nearest qpoint index. + """ + + from pymatgen.util.coord import pbc_diff + + # Equivalent qpoints + + points = np.dot(qp, [m.rotation_matrix for m in symops]) + + # Remove duplicates + + rm_list = [] + for i in range(len(points) - 1): + for j in range(i + 1, len(points)): + if np.allclose(pbc_diff(points[i], points[j]), [0, 0, 0], tol): + rm_list.append(i) + break + seq = np.delete(points, rm_list, axis=0) + + # Find nearest + + dists = [np.min(np.sum(np.power(k - seq, 2), axis=1)) for k in qk] + + return dists.index(np.min(dists)) + +def formatting(ax, data, yquantity='frequency', log=False, **kwargs): + """Formats the axes of phonon plots. + + Arguments + --------- + + ax : axes + axes to format. + pdata : dict + phonon dispersion data containing: + + x : array-like + high-symmetry path. + tick_position : array-like + x-tick positions. + tick_label : array-like + x-tick labels. + + yquantity : str, optional + y variable. Default: frequency. + log : bool, optional + log the y scale. Default: False. + + kwargs + keyword arguments passed to matplotlib.pyplot.axvline. + Set color to None to turn off. + Defaults are defined below, which are overridden by those in + ``~/.config/tprc.yaml``, both of which are overridden by + arguments passed to this function. + Defaults: + + color: black + linewidth: axis line width + rasterized: False + + Returns + ------- + + None + formats ax directly. + """ + + # defaults + + defkwargs = {'color': 'black', + 'linewidth': ax.spines['bottom'].get_linewidth(), + 'rasterized': False} + + if conf is None or 'xmarkkwargs' not in conf or \ + conf['xmarkkwargs'] is None: + kwargs = {**defkwargs, **kwargs} + else: + kwargs = {**defkwargs, **conf['xmarkkwargs'], **kwargs} + + # lines + + if kwargs['color'] is not None: + for d in data['tick_position']: + ax.axvline(d, **kwargs) + + # formatting + + axlabels = tp.settings.labels() + ax.set_xlabel(axlabels['wavevector']) + ax.set_ylabel(axlabels[yquantity]) + + ax.set_xticks(data['tick_position']) + ax.set_xticklabels(data['tick_label']) + ax.tick_params(axis='x', which='minor', top=False, bottom=False) + ax.set_xlim(data['x'][0], data['x'][-1]) + plt.axhline(linestyle=':', linewidth=ax.spines['bottom'].get_linewidth()) + scale = 'log' if log else 'linear' + tp.plot.utilities.set_locators(ax, y=scale) + + return + +def tile_properties(properties, bandmin, bandmax): + """Tiles properties for dispersion and alt_dispersion + + Allows for different colour formats and fills out arrays with the + last element or selects a subset. + + Arguments + --------- + + property : array-like or str + array or string to tile. + bandmin : int + minimum band. + bandmax : int + maximum band. + + Returns + ------- + + tiled + array. + """ + + bdiff = bandmax - bandmin + if isinstance(properties, str) or properties is None: + tiled = np.repeat(properties, bdiff) + elif len(properties) == 1: + tiled = np.tile(properties, (bdiff, 1)) + elif len(properties) == bdiff: + tiled = properties + elif len(properties) > bdiff: + if len(properties) >= bandmax: + tiled = properties[bandmin:bandmax] + else: + tiled = properties[:bdiff] + elif len(properties) < bdiff: + tiled = list(properties) + while len(tiled) < bdiff: + tiled.append(tiled[-1]) + + return tiled diff --git a/tp/plot/utilities.py b/tp/plot/utilities.py index 9fcffef..ebfe2a2 100644 --- a/tp/plot/utilities.py +++ b/tp/plot/utilities.py @@ -1,279 +1,284 @@ -"""Utilities to aid the plotting scripts. - -Functions ---------- - - colour_scale: - sorts colour limits and colourbar format. - parse_colours - returns a colour map from a range of input types. - scale_to_axis - scales data to axes limits - set_locators: - set locators one-liner. -""" - -import matplotlib as mpl -import numpy as np -import tp - -def colour_scale(c, name, cmap, cmin=None, cmax=None, cscale=None, - unoccupied='grey'): - """Formats the colour scale for phono3py quantities. - - Attempts to set the limits to maximise visibility of the most - important data and determines if the colourbar should be extended. - - Arguments - --------- - - c : array-like - colour data. - name : str - name of colour variable. - cmap : colormap - colourmap. - - cmin : float, optional - colour scale minimum. Default: display 99 % data. - cmax : float, optional - colour scale maximum. Default: display 99.9 % data. - cscale : str, optional - override colour scale (linear/ log). Default: None. - unoccupied : str, optional - if the colour variable is occupation, values below 1 are - coloured in this colour. If set to None, or cmin is set, - this feature is turned off. Default: grey. - - Returns - ------- - - cnorm - colour normalisation object. - extend - which direction to extend the colourbar in. - """ - - extend = [False, False] - if name in ['frequency', 'heat_capacity']: - if cmin is None: - cmin = np.nanmin(c) - elif cmin > np.nanmin(c): - extend[0] = True - if cmax is None: - cmax = np.nanmax(c) - elif cmax < np.nanmax(c): - extend[1] = True - cnorm = mpl.colors.Normalize(vmin=cmin, vmax=cmax) - - elif name == 'occupation': - csort = np.ravel(np.ma.masked_invalid(np.ma.masked_equal(c, 0)).compressed()) - csort = csort[csort.argsort()] - clim = csort[int(round(len(csort)*99.9/100 - 1, 0))] - if cmin is None: - cmin = np.nanmin(c) - if unoccupied is not None and cmin < 1: - cmin = 1 - extend[0] = True - cmap.set_under(unoccupied) - elif cmin > np.nanmin(c): - extend[0] = True - if cmax is None: - cmax = clim - extend[1] = True - elif cmax < np.nanmax(c): - extend[1] = True - if cmax/cmin < 10: - cnorm = mpl.colors.Normalize(vmin=cmin, vmax=cmax) - else: - cnorm = mpl.colors.LogNorm(vmin=cmin, vmax=cmax) - - else: - csort = np.ravel(np.ma.masked_invalid(np.ma.masked_equal(c, 0)).compressed()) - csort = csort[csort.argsort()] - clim = [csort[int(round(len(csort)/100 - 1, 0))], - csort[int(round(len(csort)*99.9/100 - 1, 0))]] - if cmin is None: - cmin = clim[0] - elif cmin > clim[0]: - extend[0] = True - if cmax is None: - cmax = clim[1] - elif cmax < clim[1]: - extend[1] = True - cnorm = mpl.colors.LogNorm(vmin=cmin, vmax=cmax) - - if cscale is not None: - if cscale == 'linear': - cnorm = mpl.colors.Normalize(vmin=cmin, vmax=cmax) - elif cscale == 'log': - cnorm = mpl.colors.LogNorm(vmin=cmin, vmax=cmax) - - if extend[0] and extend[1]: - extend = 'both' - elif extend[0] and not extend[1]: - extend = 'min' - elif not extend[0] and extend[1]: - extend = 'max' - elif not extend[0] and not extend[1]: - extend = 'neither' - - return cnorm, extend - -def parse_colours(colour): - """Parses a range of inputs into a colourmap - - Argument - -------- - - colour : colourmap or str or array-like or dict - colourmap or colourmap name or #rrggbb highlight colour or - highlight, min, max colours in that order, or dictionary - with cmid and cmin and/or cmax keys. - - Returns - ------- - - colourmap - colourmap - """ - - from copy import copy - - try: - cmap = copy(mpl.cm.get_cmap(colour)) - except ValueError: - if isinstance(colour, mpl.colors.ListedColormap): - cmap = copy(colour) - elif isinstance(colour, str): - cmap = tp.plot.colour.uniform(colour) - elif isinstance(colour, list): - cmap = tp.plot.colour.uniform(*colour) - elif isinstance(colour, dict): - cmap = tp.plot.colour.uniform(**colour) - else: - raise Exception('colour must be a colourmap, colourmap ' - 'name, single #rrggbb highlight colour or ' - 'highlight, min, max #rrggbb colours in ' - 'that order, or a dictionary with cmid and ' - 'cmin and/or cmax keys.') - - return cmap - -def scale_to_axis(ax, data, exclude=[], scale=None, axis='y'): - """Scale data to fit an axis. - - Assumes data is linear, but still works for linear and log axes. - - Arguments - --------- - - ax : axes - axes to fit to. - data : array-like or dict - data to scale. - - exclude : array-like, optional - keys to exclude from scaling. Default: none. - scale : array-like, optional - force scaling limits to [min, max]. Default: axis limits. - axis : bool, optional - axis to scale to. Default: y. - - Returns - ------- - - data - scaled data. - """ - - if scale is not None: - assert isinstance(scale, list) and len(list(scale)) == 2, \ - 'if specified, scale must be a two element array-like [min,max]' - assert axis in ['x', 'y'], 'axis must be x or y' - - if not isinstance(data, dict): - data = {'qwerfv': data} - dmax = 0 - for key in data: - if key not in exclude: - ymax = float(np.amax(data[key])) - if ymax > dmax: dmax = ymax - - axes = {'x': ax.get_xlim(), 'y': ax.get_ylim()} - axscale = {'x': ax.get_xaxis().get_scale(), 'y': ax.get_yaxis().get_scale()} - if scale is None: - scale = axes[axis] - log = axscale[axis] == 'log' - if log: - scale = np.log10(scale) - - for key in data: - if key not in exclude: - data[key] = np.multiply(data[key], (scale[1]-scale[0]) / dmax) - data[key] = np.add(scale[0], data[key]) - if log: - data[key] = np.power(10, data[key]) - - if 'qwerfv' in data: - data = data['qwerfv'] - - return data - -def set_locators(ax, x=None, y=None, dos=False): - """Set locators quickly. - - If log, sets scale as well. - - Arguments - --------- - - ax : axes - axes to format - x : str, optional - locator on x axis. Accepts linear, log or null. - Default: do nothing. - y : str, optional - locator on y axis. Accepts linear, log or null. - Default: do nothing. - dos : bool, optional - removes axes ticks and ticklabels and y axis label. Runs - first, so ticks can be reinstated on x, e.g. for waterfall - plots using x='log'. Default: False. - - Returns - ------- - - None - formats ax directly. - """ - - assert isinstance(dos, bool), 'dos must be True or False.' - - from tp.settings import locator - if dos: - ax.xaxis.set_major_locator(locator()['null']) - ax.xaxis.set_minor_locator(locator()['null']) - ax.yaxis.set_major_locator(locator()['null']) - ax.yaxis.set_minor_locator(locator()['null']) - ax.set_ylabel('') - - if x is not None and x != 'null': - ax.set_xscale(x) - if y is not None and y != 'null': - ax.set_yscale(y) - for a, scale in zip([ax.xaxis, ax.yaxis], [x, y]): - if scale is not None: - if scale == 'linear': - a.set_major_locator(locator()['major']) - a.set_minor_locator(locator()['minor']) - elif scale == 'log': - a.set_major_locator(locator()['log']) - elif scale == 'null': - a.set_major_locator(locator()['null']) - a.set_minor_locator(locator()['null']) - else: - raise Exception('x and y must be "linear", "log" or ' - '"null" if specified.') - - return +"""Utilities to aid the plotting scripts. + +Functions +--------- + + colour_scale: + sorts colour limits and colourbar format. + parse_colours + returns a colour map from a range of input types. + scale_to_axis + scales data to axes limits + set_locators: + set locators one-liner. +""" + +import matplotlib as mpl +import numpy as np +import tp + +def colour_scale(c, name, cmap, cmin=None, cmax=None, cscale=None, + unoccupied='grey'): + """Formats the colour scale for phono3py quantities. + + Attempts to set the limits to maximise visibility of the most + important data and determines if the colourbar should be extended. + + Arguments + --------- + + c : array-like + colour data. + name : str + name of colour variable. + cmap : colormap + colourmap. + + cmin : float, optional + colour scale minimum. Default: display 99 % data. + cmax : float, optional + colour scale maximum. Default: display 99.9 % data. + cscale : str, optional + override colour scale (linear/ log). Default: None. + unoccupied : str, optional + if the colour variable is occupation, values below 1 are + coloured in this colour. If set to None, or cmin is set, + this feature is turned off. Default: grey. + + Returns + ------- + + cnorm + colour normalisation object. + extend + which direction to extend the colourbar in. + """ + + extend = [False, False] + if name in ['frequency', 'heat_capacity']: + if cmin is None: + cmin = np.nanmin(c) + elif cmin > np.nanmin(c): + extend[0] = True + if cmax is None: + cmax = np.nanmax(c) + elif cmax < np.nanmax(c): + extend[1] = True + cnorm = mpl.colors.Normalize(vmin=cmin, vmax=cmax) + + elif name == 'occupation': + csort = np.ravel(np.ma.masked_invalid(np.ma.masked_equal(c, 0)).compressed()) + csort = csort[csort.argsort()] + clim = csort[int(round(len(csort)*99.9/100 - 1, 0))] + if cmin is None: + cmin = np.nanmin(c) + if unoccupied is not None and cmin < 1: + cmin = 1 + extend[0] = True + cmap.set_under(unoccupied) + elif cmin > np.nanmin(c): + extend[0] = True + if cmax is None: + cmax = clim + extend[1] = True + elif cmax < np.nanmax(c): + extend[1] = True + if cmax/cmin < 10: + cnorm = mpl.colors.Normalize(vmin=cmin, vmax=cmax) + else: + cnorm = mpl.colors.LogNorm(vmin=cmin, vmax=cmax) + + else: + csort = np.ravel(np.ma.masked_invalid(np.ma.masked_equal(c, 0)).compressed()) + csort = csort[csort.argsort()] + clim = [csort[int(round(len(csort)/100 - 1, 0))], + csort[int(round(len(csort)*99.9/100 - 1, 0))]] + if cmin is None: + cmin = clim[0] + elif cmin > clim[0]: + extend[0] = True + if cmax is None: + cmax = clim[1] + elif cmax < clim[1]: + extend[1] = True + cnorm = mpl.colors.LogNorm(vmin=cmin, vmax=cmax) + + if cscale is not None: + if cscale == 'linear': + cnorm = mpl.colors.Normalize(vmin=cmin, vmax=cmax) + elif cscale == 'log': + cnorm = mpl.colors.LogNorm(vmin=cmin, vmax=cmax) + + if extend[0] and extend[1]: + extend = 'both' + elif extend[0] and not extend[1]: + extend = 'min' + elif not extend[0] and extend[1]: + extend = 'max' + elif not extend[0] and not extend[1]: + extend = 'neither' + + return cnorm, extend + +def parse_colours(colour): + """Parses a range of inputs into a colourmap + + Argument + -------- + + colour : colourmap or str or array-like or dict + colourmap or colourmap name or #rrggbb highlight colour or + highlight, min, max colours in that order, or dictionary + with cmid and cmin and/or cmax keys. + + Returns + ------- + + colourmap + colourmap + """ + + from copy import copy + + try: + cmap = copy(mpl.cm.get_cmap(colour)) + except ValueError: + if isinstance(colour, mpl.colors.ListedColormap): + cmap = copy(colour) + elif isinstance(colour, str): + cmap = tp.plot.colour.uniform(colour) + elif isinstance(colour, list): + try: # rgb + cmap = tp.plot.colour.uniform(colour) + except ValueError: # hex or named + cmap = tp.plot.colour.uniform(*colour) + elif isinstance(colour, dict): + cmap = tp.plot.colour.uniform(**colour) + else: + raise Exception('colour must be a colourmap, colourmap ' + 'name, single highlight colour or ' + 'highlight, min, max colours in that ' + 'order, or a dictionary with cmid and ' + 'cmin and/or cmax keys. Colour format must ' + 'be hex rgb (array) or a named colour ' + 'recognised by matplotlib. ') + + return cmap + +def scale_to_axis(ax, data, exclude=[], scale=None, axis='y'): + """Scale data to fit an axis. + + Assumes data is linear, but still works for linear and log axes. + + Arguments + --------- + + ax : axes + axes to fit to. + data : array-like or dict + data to scale. + + exclude : array-like, optional + keys to exclude from scaling. Default: none. + scale : array-like, optional + force scaling limits to [min, max]. Default: axis limits. + axis : bool, optional + axis to scale to. Default: y. + + Returns + ------- + + data + scaled data. + """ + + if scale is not None: + assert isinstance(scale, list) and len(list(scale)) == 2, \ + 'if specified, scale must be a two element array-like [min,max]' + assert axis in ['x', 'y'], 'axis must be x or y' + + if not isinstance(data, dict): + data = {'qwerfv': data} + dmax = 0 + for key in data: + if key not in exclude: + ymax = float(np.amax(data[key])) + if ymax > dmax: dmax = ymax + + axes = {'x': ax.get_xlim(), 'y': ax.get_ylim()} + axscale = {'x': ax.get_xaxis().get_scale(), 'y': ax.get_yaxis().get_scale()} + if scale is None: + scale = axes[axis] + log = axscale[axis] == 'log' + if log: + scale = np.log10(scale) + + for key in data: + if key not in exclude: + data[key] = np.multiply(data[key], (scale[1]-scale[0]) / dmax) + data[key] = np.add(scale[0], data[key]) + if log: + data[key] = np.power(10, data[key]) + + if 'qwerfv' in data: + data = data['qwerfv'] + + return data + +def set_locators(ax, x=None, y=None, dos=False): + """Set locators quickly. + + If log, sets scale as well. + + Arguments + --------- + + ax : axes + axes to format + x : str, optional + locator on x axis. Accepts linear, log or null. + Default: do nothing. + y : str, optional + locator on y axis. Accepts linear, log or null. + Default: do nothing. + dos : bool, optional + removes axes ticks and ticklabels and y axis label. Runs + first, so ticks can be reinstated on x, e.g. for waterfall + plots using x='log'. Default: False. + + Returns + ------- + + None + formats ax directly. + """ + + assert isinstance(dos, bool), 'dos must be True or False.' + + from tp.settings import locator + if dos: + ax.xaxis.set_major_locator(locator()['null']) + ax.xaxis.set_minor_locator(locator()['null']) + ax.yaxis.set_major_locator(locator()['null']) + ax.yaxis.set_minor_locator(locator()['null']) + ax.set_ylabel('') + + if x is not None and x != 'null': + ax.set_xscale(x) + if y is not None and y != 'null': + ax.set_yscale(y) + for a, scale in zip([ax.xaxis, ax.yaxis], [x, y]): + if scale is not None: + if scale == 'linear': + a.set_major_locator(locator()['major']) + a.set_minor_locator(locator()['minor']) + elif scale == 'log': + a.set_major_locator(locator()['log']) + elif scale == 'null': + a.set_major_locator(locator()['null']) + a.set_minor_locator(locator()['null']) + else: + raise Exception('x and y must be "linear", "log" or ' + '"null" if specified.') + + return diff --git a/tp/settings.py b/tp/settings.py index 7e65204..c6fb614 100644 --- a/tp/settings.py +++ b/tp/settings.py @@ -1,645 +1,645 @@ -"""Settings and defaults. - -This module sets the default style sheet, tick locators and axis labels; -as well as providing a means to automatically convert the units -presented and add abbreviations that can be used when loading data. -Custom defaults can be set by saving a copy of tprc.yaml (found in the -main ThermoPlotter directory) to ``~/.config/tprc.yaml`` and editing -that. - -Functions ---------- - - style: - default style sheet. - large_style: - style sheet for large axes. - locator: - default tick locators. - - - to_tp: - convert names to tp conventions. - to_amset: - convert names to amset conventions. - to_boltztrap: - convert names to boltztrap conventions. - to_phono3py: - convert names to phono3py conventions. - - - conversions: - default unit conversions. - amset_conversions: - unit conversions. - boltztrap_conversions: - unit conversions. - phonopy_conversions: - unit conversions. - phono3py_conversions: - unit conversions. - - - units: - default units used. - dimensions: - dimensions of each variable. - boltztrap_dimensions: - updated dimensions for BoltzTraP. - - labels: - default axis labels. - inverted_labels: - default labels for a dos-style axis. - large_labels: - default labels for a large axis. - long_labels: - list of long axis labels. - medium_labels: - list of slightly abbreviated axis labels. - short_labels: - list of fully contracted axis labels. -""" - -import os -import warnings -import yaml - -try: - filename = '{}/.config/tprc.yaml'.format(os.path.expanduser("~")) - with open(filename, 'r') as f: - conf = yaml.safe_load(f) -except yaml.parser.ParserError: - warnings.warn('Failed to read ~/.config/tprc.yaml') - conf = None -except FileNotFoundError: - conf = None - -def __dir__(): - """It's a bit of a hack.""" - - names = ['locator', - 'to_tp', - 'to_amset', - 'to_boltztrap', - 'to_phono3py', - - 'amset_conversions', - 'boltztrap_conversions', - 'phonopy_conversions', - 'phono3py_conversions', - 'units', - 'labels', - 'inverted_labels', - 'long_labels', - 'short_labels'] - - return names - -def style(): - """Get paper-style style sheet.""" - - if conf is not None and 'style' in conf and conf['style'] is not None: - style = conf['style'] - else: - style = ['tp'] - if isinstance(style, str): - style = [style] - - return style - -def large_style(): - """Get presentation-style style sheet.""" - - if conf is not None and 'large_style' in conf and \ - conf['large_style'] is not None: - style = conf['large_style'] - else: - style = ['tp-large'] - if isinstance(style, str): - style = [style] - - return style - -def locator(): - """Get default locators.""" - - import matplotlib.ticker as ticker - - - if conf is not None and 'locator' in conf: - if 'major' in conf['locator'] and conf['locator']['major'] is not None: - major = conf['locator']['major'] - else: - major = 5 - if 'minor' in conf['locator'] and conf['locator']['minor'] is not None: - minor = conf['locator']['minor'] - else: - minor = 2 - else: - major = 5 - minor = 2 - - locators = {'major': ticker.MaxNLocator(major), - 'minor': ticker.AutoMinorLocator(minor), - 'log': ticker.LogLocator(), - 'null': ticker.NullLocator()} - - return locators - -def to_tp(): - """Get dictionary to translate to tp.""" - - names = {'ave_pp': 'ph_ph_strength', - 'energies': 'energy', - 'etc': 'electronic_thermal_conductivity', - 'fermi_levels': 'fermi_level', - 'gv': 'group_velocity', - 'ir_kpoints': 'kpoint', - 'kpoints': 'kpoint', - 'kappa': 'lattice_thermal_conductivity', # because p3p - 'kappae': 'electronic_thermal_conductivity', - 'kappal': 'lattice_thermal_conductivity', - 'ke': 'electronic_thermal_conductivity', - 'kl': 'lattice_thermal_conductivity', - 'ltc': 'lattice_thermal_conductivity', - 'mfp': 'mean_free_path', - 'mk': 'mode_kappa', - 'pf': 'power_factor', - 'qpoints': 'qpoint', - 'tc': 'thermal_conductivity', - 'temperatures': 'temperature', - 'scattering_labels': 'stype'} - - if conf is not None and 'to_tp' in conf and conf['to_tp'] is not None: - names = {**names, **conf['to_tp']} - - return names - -def to_amset(): - """Get dictionary to translate to amset.""" - - names = {'energy': 'energies', - 'etc': 'electronic_thermal_conductivity', - 'fermi_level': 'fermi_levels', - 'kappa': 'electronic_thermal_conductivity', - 'kappae': 'electronic_thermal_conductivity', - 'ke': 'electronic_thermal_conductivity', - 'kpoint': 'ir_kpoints', - 'kpoints': 'ir_kpoints', - 'temperature': 'temperatures', - 'stype': 'scattering_labels'} - - if conf is not None and 'to_amset' in conf and \ - conf['to_amset'] is not None: - names = {**names, **conf['to_amset']} - - return names - -def to_boltztrap(): - """Get dictionary to translate to boltztrap.""" - - names = {'etc': 'electronic_thermal_conductivity', - 'kappa': 'electronic_thermal_conductivity', - 'kappae': 'electronic_thermal_conductivity', - 'ke': 'electronic_thermal_conductivity'} - - if conf is not None and 'to_boltztrap' in conf and \ - conf['to_boltztrap'] is not None: - names = {**names, **conf['to_boltztrap']} - - return names - -def to_phono3py(): - """Get dictionary to convert to phono3py.""" - - names = {'gv': 'group_velocity', - 'kappal': 'kappa', - 'kl': 'kappa', - 'lattice_thermal_conductivity': 'kappa', - 'ltc': 'kappa', - 'mfp': 'mean_free_path', - 'mk': 'mode_kappa', - 'ph_ph_strength': 'ave_pp', - 'qpoint': 'qpoint', - 'temperatures': 'temperature'} - - if conf is not None and 'to_phono3py' in conf and \ - conf['to_phono3py'] is not None: - names = {**names, **conf['to_phono3py']} - - return names - -def conversions(): - """Get dictionary of custom unit conversions from tprc.yaml.""" - - conversions = {} - - if conf is not None and 'conversions' in conf and \ - conf['conversions'] is not None: - conversions = conf['conversions'] - - return conversions - -def amset_conversions(): - """Get dictionary of unit conversions for amset to tp.""" - - conversions = {} - - return conversions - -def boltztrap_conversions(): - """Get dictionary of unit conversions for boltztrap to tp.""" - - conversions = {} - - return conversions - -def phonopy_conversions(): - """Get dictionary of unit conversions for phonopy to tp.""" - - conversions = {} - - return conversions - -def phono3py_conversions(): - """Get dictionary of unit conversions for phono3py to tp.""" - - conversions = {'group_velocity': 1e2, # THz AA to m s-1 - 'gv_by_gv': 1e4, # THz2 AA2 to m2 s-2 - 'heat_capacity': 1.60218e-19, # eV K-1 to J K-1 - 'lifetime': 1e-12, # THz-1 to s - 'mean_free_path': 1e-10} # AA to m - - return conversions - -def units(use_tprc=True): - """Get dictionary of units of quantities used in tp. - - Arguments - --------- - - use_tprc : bool, optional - read custom units from tprc.yaml if present. Default: True. - """ - - units = {'average_eff_mass': 'm_e', - 'chemical_potential': 'eV', - 'conductivity': 'S m-1', - 'doping': 'cm-3', - 'efermi': 'eV', - 'effective_mass': 'm_e', - 'electronic_thermal_conductivity': 'W m-1 K-1', - 'energy': 'eV', - 'fermi_level': 'eV', - 'frequency': 'THz', - 'gamma': 'THz', - 'group_velocity': 'm s-1', - 'gv_by_gv': 'm2 s-2', - 'hall_carrier_concentration': 'cm-3', - 'heat_capacity': 'J K-1', - 'kpoint': '', - 'lattice_thermal_conductivity': 'W m-1 K-1', - 'lifetime': 's', - 'mean_free_path': 'm', - 'mobility': 'cm^2 V-1 s-1', - 'mode_kappa': 'W m-1 K-1', - 'mu_bounds': 'eV', - 'occupation': 'phonons', - 'ph_ph_strength': 'eV2', - 'power_factor': 'W m-1 K-2', - 'qpoint': '', - 'scattering_rates': 's-1', - 'seebeck': 'muV K-1', - 'seebeck_effective_mass': 'm_e', - 'temperature': 'K', - 'thermal_conductivity': 'W m-1 K-1', - 'weighted_rates': 's-1', - 'zt': ''} - - if use_tprc and conf is not None and 'units' in conf and \ - conf['units'] is not None: - units = {**units, **conf['units']} - - return units - -def dimensions(): - """Get dictionary of dimensions of quantities used in tp.""" - - dims = {'average_eff_mass': ['temperature', 'doping', 3, 3], - 'chemical_potential': [], - 'conductivity': ['temperature', 'doping', 3, 3], - 'doping': ['doping'], - 'efermi': [], - 'effective_mass': ['temperature', 'doping', 3, 3], - 'electronic_thermal_conductivity': ['temperature', 'doping', 3, 3], - 'energy': ['band', 'kpoint'], - 'fermi_level': ['temperature', 'doping'], - 'frequency': ['qpoint', 'band'], - 'gamma': ['temperature', 'qpoint', 'band'], - 'group_velocity': ['qpoint', 'band', 3], - 'gv_by_gv': ['qpoint', 'band', 6], - 'hall_carrier_concentration': [], - 'heat_capacity': ['temperature', 'qpoint', 'band'], - 'kpoint': ['kpoint', 3], - 'lattice_thermal_conductivity': ['temperature', 6], - 'lifetime': ['temperature', 'qpoint', 'band'], - 'mean_free_path': ['temperature', 'qpoint', 'band', 3], - 'mesh': [3], - 'mobility': ['stype', 'temperature', 'doping', 3, 3], - 'mode_kappa': ['temperature', 'qpoint', 'band', 6], - 'mu_bounds': [], - 'occupation': ['temperature', 'qpoint', 'band'], - 'ph_ph_strength': ['qpoint', 'band'], - 'power_factor': ['temperature', 'doping', 3, 3], - 'qpoint': ['qpoint', 3], - 'scattering_rates': - ['stype', 'doping', 'temperature', 'band', 'kpoint'], - 'seebeck': ['temperature', 'doping', 3, 3], - 'seebeck_effective_mass': [], - 'temperature': ['temperature'], - 'thermal_conductivity': ['temperature', 'doping', 3, 3], - 'weighted_rates': ['stype', 'temperature', 'doping'], - 'zt': ['temperature', 'doping', 3, 3]} - - return dims - -def boltztrap_dimensions(): - """Get dictionary of dimensions of quantities updated for BoltzTraP.""" - - dims = dimensions() - dims['average_eff_mass'] = ['dtype', 'temperature', 'doping', 3, 3] - dims['conductivity'] = ['dtype', 'temperature', 'doping', 3, 3] - dims['electronic_thermal_conductivity'] = ['dtype', 'temperature', 'doping', 3, 3] - dims['fermi_level'] = ['dtype', 'temperature', 'doping'] - dims['mobility'] = ['dtype', 'temperature', 'doping', 3, 3] - dims['power_factor'] = ['dtype', 'temperature', 'doping', 3, 3] - dims['seebeck'] = ['dtype', 'temperature', 'doping', 3, 3] - - return dims - -def labels(): - """Get the default labels for small axes in tp.""" - - labels = {'short': short_labels, - 'medium': medium_labels, - 'long': long_labels} - - if conf is not None and 'labels' in conf and conf['labels'] is not None: - length = conf['labels'] - else: - length = 'long' - - return labels[length]() - -def inverted_labels(): - """Get the default labels for inverted axes in tp.""" - - labels = {'short': short_labels, - 'medium': medium_labels, - 'long': long_labels} - - if conf is not None and 'inverted_labels' in conf and \ - conf['inverted_labels'] is not None: - length = conf['inverted_labels'] - else: - length = 'short' - - return labels[length]() - -def large_labels(): - """Get the default labels for large axes.""" - - labels = {'short': short_labels, - 'medium': medium_labels, - 'long': long_labels} - - if conf is not None and 'large_labels' in conf and \ - conf['large_labels'] is not None: - length = conf['large_labels'] - else: - length = 'medium' - - return labels[length]() - -def long_labels(): - """Get a dictionary of long-form axis labels.""" - - labels = {'chemical_potential': - 'Chemical Potential (eV)', - 'complexity_factor': - 'Complexity Factor', - 'conductivity': - 'Conductivity (S m$\mathregular{^{-1}}$)', - 'cumulative_kappa': - 'Cumulative Lattice Thermal Conductivity (W m$\mathregular{^{-1}\ K^{-1}}$)', - 'cumulative_percent': - 'Cumulative Lattice Thermal Conductivity (%)', - 'doping': - 'Carrier Concentration (cm$\mathregular{^{-3}}$)', - 'dos': - 'Density of States', - 'efermi': - 'Fermi Energy (eV)', - 'effective_mass': - 'Effective Mass (m$\mathregular{_e}$)', - 'energy': - 'Energy (eV)', - 'electronic_thermal_conductivity': - 'Electronic Thermal Conductivity (W m$\mathregular{^{-1}\ K^{-1}}$)', - 'fermi_level': - 'Fermi Level (eV)', - 'frequency': - 'Frequency (THz)', - 'gamma': - 'Imaginary Self Energy (THz)', - 'group_velocity': - 'Group Velocity (m s$\mathregular{^{-1}}$)', - 'gv_by_gv': - 'Group Velocity Outer Product (m$\mathregular{^2\ s^{-2}}$)', - 'heat_capacity': - 'Heat Capacity (J K$\mathregular{^{-1}}$)', - 'lattice_thermal_conductivity': - 'Lattice Thermal Conductivity (W m$\mathregular{^{-1}\ K^{-1}}$)', - 'lifetime': - 'Lifetime (s)', - 'mean_free_path': - 'Mean Free Path (m)', - 'mobility': - 'Mobility (cm$\mathregular{^2\ V^{-1}\ s^{-1}}$)', - 'mode_kappa': - 'Lattice Thermal Conductivity (W m$\mathregular{^{-1}\ K^{-1}}$)', - 'ph_ph_strength': - 'Average Phonon-Phonon Interaction Strengths (eV$\mathregular{^2}$)', - 'power_factor': - 'Power Factor (W m$\mathregular{^{-1}\ K^{-2}}$)', - 'occupation': - 'Occupation', - 'scattering_rates': - 'Scattering Rates (s$\mathregular{^{-1}}$)', - 'seebeck': - 'Seebeck Coefficient ($\mathregular{\mu V\ K^{-1}}$)', - 'temperature': - 'Temperature (K)', - 'thermal_conductivity': - 'Thermal Conductivity (W m$\mathregular{^{-1}\ K^{-1}}$)', - 'wavevector': - 'Wavevector', - 'weighted_rates': - 'Scattering Rates (s$\mathregular{^{-1}}$)', - 'zt': - 'ZT'} - - if conf is not None and 'long_labels' in conf and \ - conf['long_labels'] is not None: - labels = {**labels, **conf['long_labels']} - - return labels - -def medium_labels(): - """Get a dictionary of medium-length axis labels.""" - - labels = {'chemical_potential': - 'Chemical Potential (eV)', - 'complexity_factor': - 'Complexity Factor', - 'conductivity': - 'Conductivity (S m$\mathregular{^{-1}}$)', - 'cumulative_kappa': - 'Cum. LTC (W m$\mathregular{^{-1}\ K^{-1}}$)', - 'cumulative_percent': - 'Cum. LTC (%)', - 'doping': - 'Carrier Concentration (cm$\mathregular{^{-3}}$)', - 'dos': - 'Density of States', - 'efermi': - 'Fermi Energy (eV)', - 'effective_mass': - 'Effective Mass (m$\mathregular{_e}$)', - 'energy': - 'Energy (eV)', - 'electronic_thermal_conductivity': - 'Elec. Therm. Cond. (W m$\mathregular{^{-1}\ K^{-1}}$)', - 'fermi_level': - 'Fermi Level (eV)', - 'frequency': - 'Frequency (THz)', - 'gamma': - 'Imaginary Self Energy (THz)', - 'group_velocity': - 'Group Velocity (m s$\mathregular{^{-1}}$)', - 'gv_by_gv': - 'Group Vel. Outer Prod. (m$\mathregular{^2\ s^{-2}}$)', - 'heat_capacity': - 'Heat Capacity (J K$\mathregular{^{-1}}$)', - 'lattice_thermal_conductivity': - 'Lat. Therm. Cond. (W m$\mathregular{^{-1}\ K^{-1}}$)', - 'lifetime': - 'Lifetime (s)', - 'mean_free_path': - 'Mean Free Path (m)', - 'mobility': - 'Mobility (cm$\mathregular{^2\ V^{-1}\ s^{-1}}$)', - 'mode_kappa': - 'Lat. Therm. Cond. (W m$\mathregular{^{-1}\ K^{-1}}$)', - 'ph_ph_strength': - 'Avg. Ph-Ph Strengths (eV$\mathregular{^2}$)', - 'power_factor': - 'Power Factor (W m$\mathregular{^{-1}\ K^{-2}}$)', - 'occupation': - 'Occupation', - 'scattering_rates': - 'Scattering Rates (s$\mathregular{^{-1}}$)', - 'seebeck': - 'Seebeck Coefficient ($\mathregular{\mu V\ K^{-1}}$)', - 'temperature': - 'Temperature (K)', - 'thermal_conductivity': - 'Thermal Cond. (W m$\mathregular{^{-1}\ K^{-1}}$)', - 'wavevector': - 'Wavevector', - 'weighted_rates': - 'Scattering Rates (s$\mathregular{^{-1}}$)', - 'zt': - 'ZT'} - - if conf is not None and 'medium_labels' in conf and \ - conf['medium_labels'] is not None: - labels = {**labels, **conf['medium_labels']} - - return labels - -def short_labels(): - """Get dictionary of short-form axis labels.""" - - labels = {'chemical_potential': - '$\mathregular{\mu}$ (eV)', - 'complexity_factor': - '$\mathregular{N_v*K*}$', - 'conductivity': - '$\mathregular{\sigma\ (S\ m^{-1})}$', - 'cumulative_kappa': - '$\mathregular{\kappa_l\ (W\ m^{-1}\ K^{-1})}$', - 'cumulative_percent': - '$\mathregular{\kappa_l}$ (%)', - 'doping': - 'n (cm$\mathregular{^{-3}}$)', - 'dos': - 'DoS', - 'efermi': - 'E$\mathregular{_{F}}$ (eV)', - 'effective_mass': - '$\mathregular{m*\ (m_e})$', - 'energy': - 'E (eV)', - 'electronic_thermal_conductivity': - '$\mathregular{\kappa_e\ (W\ m^{-1}\ K^{-1})}$', - 'fermi_level': - 'E$\mathregular{_{F}}$ (eV)', - 'frequency': - '$\mathregular{\\nu}$ (THz)', - 'gamma': - '$\mathregular{\Gamma}$ (THz)', - 'group_velocity': - '$\mathregular{g_v\ (m\ s^{-1})}$', - 'gv_by_gv': - '$\mathregular{g_v \otimes g_v\ (m^2\ s^{-2})}$', - 'heat_capacity': - 'C (J K$\mathregular{^{-1}}$)', - 'lattice_thermal_conductivity': - '$\mathregular{\kappa_l\ (W\ m^{-1}\ K^{-1})}$', - 'lifetime': - '$\mathregular{\\tau}$ (s)', - 'mean_free_path': - '$\mathregular{\Lambda}$ (m)', - 'mobility': - '$\mathregular{\mu\ (cm^2\ V^{-1}\ s^{-1})}$', - 'mode_kappa': - '$\mathregular{\kappa_l\ (W\ m^{-1}\ K^{-1})}$', - 'ph_ph_strength': - '$\mathregular{P_\lambda\ (eV^2)}$', - 'power_factor': - 'PF (W m$\mathregular{^{-1}\ K^{-2}}$)', - 'occupation': - 'Occupation', - 'scattering_rates': - '$\mathregular{\\tau^{-1}\ (s^{-1})}$', - 'seebeck': - '$\mathregular{\\alpha\ (\mu V\ K^{-1})}$', - 'temperature': - 'T (K)', - 'thermal_conductivity': - '$\mathregular{\kappa\ (W\ m^{-1}\ K^{-1}}$)', - 'wavevector': - 'q', - 'weighted_rates': - '$\mathregular{\\tau^{-1}\ (s^{-1})}$', - 'zt': - 'ZT'} - - if conf is not None and 'short_labels' in conf and \ - conf['short_labels'] is not None: - labels = {**labels, **conf['short_labels']} - - return labels +"""Settings and defaults. + +This module sets the default style sheet, tick locators and axis labels; +as well as providing a means to automatically convert the units +presented and add abbreviations that can be used when loading data. +Custom defaults can be set by saving a copy of tprc.yaml (found in the +main ThermoPlotter directory) to ``~/.config/tprc.yaml`` and editing +that. + +Functions +--------- + + style: + default style sheet. + large_style: + style sheet for large axes. + locator: + default tick locators. + + + to_tp: + convert names to tp conventions. + to_amset: + convert names to amset conventions. + to_boltztrap: + convert names to boltztrap conventions. + to_phono3py: + convert names to phono3py conventions. + + + conversions: + default unit conversions. + amset_conversions: + unit conversions. + boltztrap_conversions: + unit conversions. + phonopy_conversions: + unit conversions. + phono3py_conversions: + unit conversions. + + + units: + default units used. + dimensions: + dimensions of each variable. + boltztrap_dimensions: + updated dimensions for BoltzTraP. + + labels: + default axis labels. + inverted_labels: + default labels for a dos-style axis. + large_labels: + default labels for a large axis. + long_labels: + list of long axis labels. + medium_labels: + list of slightly abbreviated axis labels. + short_labels: + list of fully contracted axis labels. +""" + +import os +import warnings +import yaml + +try: + filename = '{}/.config/tprc.yaml'.format(os.path.expanduser("~")) + with open(filename, 'r') as f: + conf = yaml.safe_load(f) +except yaml.parser.ParserError: + warnings.warn('Failed to read ~/.config/tprc.yaml') + conf = None +except FileNotFoundError: + conf = None + +def __dir__(): + """It's a bit of a hack.""" + + names = ['locator', + 'to_tp', + 'to_amset', + 'to_boltztrap', + 'to_phono3py', + + 'amset_conversions', + 'boltztrap_conversions', + 'phonopy_conversions', + 'phono3py_conversions', + 'units', + 'labels', + 'inverted_labels', + 'long_labels', + 'short_labels'] + + return names + +def style(): + """Get paper-style style sheet.""" + + if conf is not None and 'style' in conf and conf['style'] is not None: + style = conf['style'] + else: + style = ['tp'] + if isinstance(style, str): + style = [style] + + return style + +def large_style(): + """Get presentation-style style sheet.""" + + if conf is not None and 'large_style' in conf and \ + conf['large_style'] is not None: + style = conf['large_style'] + else: + style = ['tp-large'] + if isinstance(style, str): + style = [style] + + return style + +def locator(): + """Get default locators.""" + + import matplotlib.ticker as ticker + + + if conf is not None and 'locator' in conf: + if 'major' in conf['locator'] and conf['locator']['major'] is not None: + major = conf['locator']['major'] + else: + major = 5 + if 'minor' in conf['locator'] and conf['locator']['minor'] is not None: + minor = conf['locator']['minor'] + else: + minor = 2 + else: + major = 5 + minor = 2 + + locators = {'major': ticker.MaxNLocator(major), + 'minor': ticker.AutoMinorLocator(minor), + 'log': ticker.LogLocator(), + 'null': ticker.NullLocator()} + + return locators + +def to_tp(): + """Get dictionary to translate to tp.""" + + names = {'ave_pp': 'ph_ph_strength', + 'energies': 'energy', + 'etc': 'electronic_thermal_conductivity', + 'fermi_levels': 'fermi_level', + 'gv': 'group_velocity', + 'ir_kpoints': 'kpoint', + 'kpoints': 'kpoint', + 'kappa': 'lattice_thermal_conductivity', # because p3p + 'kappae': 'electronic_thermal_conductivity', + 'kappal': 'lattice_thermal_conductivity', + 'ke': 'electronic_thermal_conductivity', + 'kl': 'lattice_thermal_conductivity', + 'ltc': 'lattice_thermal_conductivity', + 'mfp': 'mean_free_path', + 'mk': 'mode_kappa', + 'pf': 'power_factor', + 'qpoints': 'qpoint', + 'tc': 'thermal_conductivity', + 'temperatures': 'temperature', + 'scattering_labels': 'stype'} + + if conf is not None and 'to_tp' in conf and conf['to_tp'] is not None: + names = {**names, **conf['to_tp']} + + return names + +def to_amset(): + """Get dictionary to translate to amset.""" + + names = {'energy': 'energies', + 'etc': 'electronic_thermal_conductivity', + 'fermi_level': 'fermi_levels', + 'kappa': 'electronic_thermal_conductivity', + 'kappae': 'electronic_thermal_conductivity', + 'ke': 'electronic_thermal_conductivity', + 'kpoint': 'ir_kpoints', + 'kpoints': 'ir_kpoints', + 'temperature': 'temperatures', + 'stype': 'scattering_labels'} + + if conf is not None and 'to_amset' in conf and \ + conf['to_amset'] is not None: + names = {**names, **conf['to_amset']} + + return names + +def to_boltztrap(): + """Get dictionary to translate to boltztrap.""" + + names = {'etc': 'electronic_thermal_conductivity', + 'kappa': 'electronic_thermal_conductivity', + 'kappae': 'electronic_thermal_conductivity', + 'ke': 'electronic_thermal_conductivity'} + + if conf is not None and 'to_boltztrap' in conf and \ + conf['to_boltztrap'] is not None: + names = {**names, **conf['to_boltztrap']} + + return names + +def to_phono3py(): + """Get dictionary to convert to phono3py.""" + + names = {'gv': 'group_velocity', + 'kappal': 'kappa', + 'kl': 'kappa', + 'lattice_thermal_conductivity': 'kappa', + 'ltc': 'kappa', + 'mfp': 'mean_free_path', + 'mk': 'mode_kappa', + 'ph_ph_strength': 'ave_pp', + 'qpoint': 'qpoint', + 'temperatures': 'temperature'} + + if conf is not None and 'to_phono3py' in conf and \ + conf['to_phono3py'] is not None: + names = {**names, **conf['to_phono3py']} + + return names + +def conversions(): + """Get dictionary of custom unit conversions from tprc.yaml.""" + + conversions = {} + + if conf is not None and 'conversions' in conf and \ + conf['conversions'] is not None: + conversions = conf['conversions'] + + return conversions + +def amset_conversions(): + """Get dictionary of unit conversions for amset to tp.""" + + conversions = {} + + return conversions + +def boltztrap_conversions(): + """Get dictionary of unit conversions for boltztrap to tp.""" + + conversions = {} + + return conversions + +def phonopy_conversions(): + """Get dictionary of unit conversions for phonopy to tp.""" + + conversions = {} + + return conversions + +def phono3py_conversions(): + """Get dictionary of unit conversions for phono3py to tp.""" + + conversions = {'group_velocity': 1e2, # THz AA to m s-1 + 'gv_by_gv': 1e4, # THz2 AA2 to m2 s-2 + 'heat_capacity': 1.60218e-19, # eV K-1 to J K-1 + 'lifetime': 1e-12, # THz-1 to s + 'mean_free_path': 1e-10} # AA to m + + return conversions + +def units(use_tprc=True): + """Get dictionary of units of quantities used in tp. + + Arguments + --------- + + use_tprc : bool, optional + read custom units from tprc.yaml if present. Default: True. + """ + + units = {'average_eff_mass': 'm_e', + 'chemical_potential': 'eV', + 'conductivity': 'S m-1', + 'doping': 'cm-3', + 'efermi': 'eV', + 'effective_mass': 'm_e', + 'electronic_thermal_conductivity': 'W m-1 K-1', + 'energy': 'eV', + 'fermi_level': 'eV', + 'frequency': 'THz', + 'gamma': 'THz', + 'group_velocity': 'm s-1', + 'gv_by_gv': 'm2 s-2', + 'hall_carrier_concentration': 'cm-3', + 'heat_capacity': 'J K-1', + 'kpoint': '', + 'lattice_thermal_conductivity': 'W m-1 K-1', + 'lifetime': 's', + 'mean_free_path': 'm', + 'mobility': 'cm^2 V-1 s-1', + 'mode_kappa': 'W m-1 K-1', + 'mu_bounds': 'eV', + 'occupation': 'phonons', + 'ph_ph_strength': 'eV2', + 'power_factor': 'W m-1 K-2', + 'qpoint': '', + 'scattering_rates': 's-1', + 'seebeck': 'muV K-1', + 'seebeck_effective_mass': 'm_e', + 'temperature': 'K', + 'thermal_conductivity': 'W m-1 K-1', + 'weighted_rates': 's-1', + 'zt': ''} + + if use_tprc and conf is not None and 'units' in conf and \ + conf['units'] is not None: + units = {**units, **conf['units']} + + return units + +def dimensions(): + """Get dictionary of dimensions of quantities used in tp.""" + + dims = {'average_eff_mass': ['temperature', 'doping', 3, 3], + 'chemical_potential': [], + 'conductivity': ['temperature', 'doping', 3, 3], + 'doping': ['doping'], + 'efermi': [], + 'effective_mass': ['temperature', 'doping', 3, 3], + 'electronic_thermal_conductivity': ['temperature', 'doping', 3, 3], + 'energy': ['band', 'kpoint'], + 'fermi_level': ['temperature', 'doping'], + 'frequency': ['qpoint', 'band'], + 'gamma': ['temperature', 'qpoint', 'band'], + 'group_velocity': ['qpoint', 'band', 3], + 'gv_by_gv': ['qpoint', 'band', 6], + 'hall_carrier_concentration': [], + 'heat_capacity': ['temperature', 'qpoint', 'band'], + 'kpoint': ['kpoint', 3], + 'lattice_thermal_conductivity': ['temperature', 6], + 'lifetime': ['temperature', 'qpoint', 'band'], + 'mean_free_path': ['temperature', 'qpoint', 'band', 3], + 'mesh': [3], + 'mobility': ['stype', 'temperature', 'doping', 3, 3], + 'mode_kappa': ['temperature', 'qpoint', 'band', 6], + 'mu_bounds': [], + 'occupation': ['temperature', 'qpoint', 'band'], + 'ph_ph_strength': ['qpoint', 'band'], + 'power_factor': ['temperature', 'doping', 3, 3], + 'qpoint': ['qpoint', 3], + 'scattering_rates': + ['stype', 'doping', 'temperature', 'band', 'kpoint'], + 'seebeck': ['temperature', 'doping', 3, 3], + 'seebeck_effective_mass': [], + 'temperature': ['temperature'], + 'thermal_conductivity': ['temperature', 'doping', 3, 3], + 'weighted_rates': ['stype', 'temperature', 'doping'], + 'zt': ['temperature', 'doping', 3, 3]} + + return dims + +def boltztrap_dimensions(): + """Get dictionary of dimensions of quantities updated for BoltzTraP.""" + + dims = dimensions() + dims['average_eff_mass'] = ['dtype', 'temperature', 'doping', 3, 3] + dims['conductivity'] = ['dtype', 'temperature', 'doping', 3, 3] + dims['electronic_thermal_conductivity'] = ['dtype', 'temperature', 'doping', 3, 3] + dims['fermi_level'] = ['dtype', 'temperature', 'doping'] + dims['mobility'] = ['dtype', 'temperature', 'doping', 3, 3] + dims['power_factor'] = ['dtype', 'temperature', 'doping', 3, 3] + dims['seebeck'] = ['dtype', 'temperature', 'doping', 3, 3] + + return dims + +def labels(): + """Get the default labels for small axes in tp.""" + + labels = {'short': short_labels, + 'medium': medium_labels, + 'long': long_labels} + + if conf is not None and 'labels' in conf and conf['labels'] is not None: + length = conf['labels'] + else: + length = 'long' + + return labels[length]() + +def inverted_labels(): + """Get the default labels for inverted axes in tp.""" + + labels = {'short': short_labels, + 'medium': medium_labels, + 'long': long_labels} + + if conf is not None and 'inverted_labels' in conf and \ + conf['inverted_labels'] is not None: + length = conf['inverted_labels'] + else: + length = 'short' + + return labels[length]() + +def large_labels(): + """Get the default labels for large axes.""" + + labels = {'short': short_labels, + 'medium': medium_labels, + 'long': long_labels} + + if conf is not None and 'large_labels' in conf and \ + conf['large_labels'] is not None: + length = conf['large_labels'] + else: + length = 'medium' + + return labels[length]() + +def long_labels(): + """Get a dictionary of long-form axis labels.""" + + labels = {'chemical_potential': + 'Chemical Potential (eV)', + 'complexity_factor': + 'Complexity Factor', + 'conductivity': + 'Conductivity (S m$\mathregular{^{-1}}$)', + 'cumulative_kappa': + 'Cumulative Lattice Thermal Conductivity (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'cumulative_percent': + 'Cumulative Lattice Thermal Conductivity (%)', + 'doping': + 'Carrier Concentration (cm$\mathregular{^{-3}}$)', + 'dos': + 'Density of States', + 'efermi': + 'Fermi Energy (eV)', + 'effective_mass': + 'Effective Mass (m$\mathregular{_e}$)', + 'energy': + 'Energy (eV)', + 'electronic_thermal_conductivity': + 'Electronic Thermal Conductivity (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'fermi_level': + 'Fermi Level (eV)', + 'frequency': + 'Frequency (THz)', + 'gamma': + 'Imaginary Self Energy (THz)', + 'group_velocity': + 'Group Velocity (m s$\mathregular{^{-1}}$)', + 'gv_by_gv': + 'Group Velocity Outer Product (m$\mathregular{^2\ s^{-2}}$)', + 'heat_capacity': + 'Heat Capacity (J K$\mathregular{^{-1}}$)', + 'lattice_thermal_conductivity': + 'Lattice Thermal Conductivity (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'lifetime': + 'Lifetime (s)', + 'mean_free_path': + 'Mean Free Path (m)', + 'mobility': + 'Mobility (cm$\mathregular{^2\ V^{-1}\ s^{-1}}$)', + 'mode_kappa': + 'Lattice Thermal Conductivity (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'ph_ph_strength': + 'Average Phonon-Phonon Interaction Strengths (eV$\mathregular{^2}$)', + 'power_factor': + 'Power Factor (W m$\mathregular{^{-1}\ K^{-2}}$)', + 'occupation': + 'Occupation', + 'scattering_rates': + 'Scattering Rates (s$\mathregular{^{-1}}$)', + 'seebeck': + 'Seebeck Coefficient ($\mathregular{\mu V\ K^{-1}}$)', + 'temperature': + 'Temperature (K)', + 'thermal_conductivity': + 'Thermal Conductivity (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'wavevector': + 'Wavevector', + 'weighted_rates': + 'Scattering Rates (s$\mathregular{^{-1}}$)', + 'zt': + 'ZT'} + + if conf is not None and 'long_labels' in conf and \ + conf['long_labels'] is not None: + labels = {**labels, **conf['long_labels']} + + return labels + +def medium_labels(): + """Get a dictionary of medium-length axis labels.""" + + labels = {'chemical_potential': + 'Chemical Potential (eV)', + 'complexity_factor': + 'Complexity Factor', + 'conductivity': + 'Conductivity (S m$\mathregular{^{-1}}$)', + 'cumulative_kappa': + 'Cum. LTC (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'cumulative_percent': + 'Cum. LTC (%)', + 'doping': + 'Carrier Concentration (cm$\mathregular{^{-3}}$)', + 'dos': + 'Density of States', + 'efermi': + 'Fermi Energy (eV)', + 'effective_mass': + 'Effective Mass (m$\mathregular{_e}$)', + 'energy': + 'Energy (eV)', + 'electronic_thermal_conductivity': + 'Elec. Therm. Cond. (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'fermi_level': + 'Fermi Level (eV)', + 'frequency': + 'Frequency (THz)', + 'gamma': + 'Imaginary Self Energy (THz)', + 'group_velocity': + 'Group Velocity (m s$\mathregular{^{-1}}$)', + 'gv_by_gv': + 'Group Vel. Outer Prod. (m$\mathregular{^2\ s^{-2}}$)', + 'heat_capacity': + 'Heat Capacity (J K$\mathregular{^{-1}}$)', + 'lattice_thermal_conductivity': + 'Lat. Therm. Cond. (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'lifetime': + 'Lifetime (s)', + 'mean_free_path': + 'Mean Free Path (m)', + 'mobility': + 'Mobility (cm$\mathregular{^2\ V^{-1}\ s^{-1}}$)', + 'mode_kappa': + 'Lat. Therm. Cond. (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'ph_ph_strength': + 'Avg. Ph-Ph Strengths (eV$\mathregular{^2}$)', + 'power_factor': + 'Power Factor (W m$\mathregular{^{-1}\ K^{-2}}$)', + 'occupation': + 'Occupation', + 'scattering_rates': + 'Scattering Rates (s$\mathregular{^{-1}}$)', + 'seebeck': + 'Seebeck Coefficient ($\mathregular{\mu V\ K^{-1}}$)', + 'temperature': + 'Temperature (K)', + 'thermal_conductivity': + 'Thermal Cond. (W m$\mathregular{^{-1}\ K^{-1}}$)', + 'wavevector': + 'Wavevector', + 'weighted_rates': + 'Scattering Rates (s$\mathregular{^{-1}}$)', + 'zt': + 'ZT'} + + if conf is not None and 'medium_labels' in conf and \ + conf['medium_labels'] is not None: + labels = {**labels, **conf['medium_labels']} + + return labels + +def short_labels(): + """Get dictionary of short-form axis labels.""" + + labels = {'chemical_potential': + '$\mathregular{\mu}$ (eV)', + 'complexity_factor': + '$\mathregular{N_v*K*}$', + 'conductivity': + '$\mathregular{\sigma\ (S\ m^{-1})}$', + 'cumulative_kappa': + '$\mathregular{\kappa_l\ (W\ m^{-1}\ K^{-1})}$', + 'cumulative_percent': + '$\mathregular{\kappa_l}$ (%)', + 'doping': + 'n (cm$\mathregular{^{-3}}$)', + 'dos': + 'DoS', + 'efermi': + 'E$\mathregular{_{F}}$ (eV)', + 'effective_mass': + '$\mathregular{m*\ (m_e})$', + 'energy': + 'E (eV)', + 'electronic_thermal_conductivity': + '$\mathregular{\kappa_e\ (W\ m^{-1}\ K^{-1})}$', + 'fermi_level': + 'E$\mathregular{_{F}}$ (eV)', + 'frequency': + '$\mathregular{\\nu}$ (THz)', + 'gamma': + '$\mathregular{\Gamma}$ (THz)', + 'group_velocity': + '$\mathregular{g_v\ (m\ s^{-1})}$', + 'gv_by_gv': + '$\mathregular{g_v \otimes g_v\ (m^2\ s^{-2})}$', + 'heat_capacity': + 'C (J K$\mathregular{^{-1}}$)', + 'lattice_thermal_conductivity': + '$\mathregular{\kappa_l\ (W\ m^{-1}\ K^{-1})}$', + 'lifetime': + '$\mathregular{\\tau}$ (s)', + 'mean_free_path': + '$\mathregular{\Lambda}$ (m)', + 'mobility': + '$\mathregular{\mu\ (cm^2\ V^{-1}\ s^{-1})}$', + 'mode_kappa': + '$\mathregular{\kappa_l\ (W\ m^{-1}\ K^{-1})}$', + 'ph_ph_strength': + '$\mathregular{P_\lambda\ (eV^2)}$', + 'power_factor': + 'PF (W m$\mathregular{^{-1}\ K^{-2}}$)', + 'occupation': + 'Occupation', + 'scattering_rates': + '$\mathregular{\\tau^{-1}\ (s^{-1})}$', + 'seebeck': + '$\mathregular{\\alpha\ (\mu V\ K^{-1})}$', + 'temperature': + 'T (K)', + 'thermal_conductivity': + '$\mathregular{\kappa\ (W\ m^{-1}\ K^{-1}}$)', + 'wavevector': + 'q', + 'weighted_rates': + '$\mathregular{\\tau^{-1}\ (s^{-1})}$', + 'zt': + 'ZT'} + + if conf is not None and 'short_labels' in conf and \ + conf['short_labels'] is not None: + labels = {**labels, **conf['short_labels']} + + return labels diff --git a/tp/setup/README.rst b/tp/setup/README.rst index e988db9..0f1ae91 100644 --- a/tp/setup/README.rst +++ b/tp/setup/README.rst @@ -6,5 +6,5 @@ and then a denser mesh which is unweighted. ``get_kpoints`` will combine two kpoint meshes, files or pymatgen objects to make a single file with weighted and unweighted kpoints. Only weighted kpoints need to be considered for KPAR, so ``get_kpar`` gives suggestions of KPAR -disregarding unweighted kpoints. ``ge_ibz`` generates ibzkpoints to +disregarding unweighted kpoints. ``get_ibz`` generates ibzkpoints to help in these processes. diff --git a/tp/setup/__init__.py b/tp/setup/__init__.py index 0dd3f61..da300af 100644 --- a/tp/setup/__init__.py +++ b/tp/setup/__init__.py @@ -1,10 +1,10 @@ -"""Tools for setting up calculations and inputs - -Modules -------- - - vasp - currently contains KPOINTS generators -""" - -from . import vasp +"""Tools for setting up calculations and inputs + +Modules +------- + + vasp + currently contains KPOINTS generators +""" + +from . import vasp diff --git a/tp/setup/vasp.py b/tp/setup/vasp.py index fe0fce0..84e4132 100644 --- a/tp/setup/vasp.py +++ b/tp/setup/vasp.py @@ -1,192 +1,192 @@ -"""Helps set up VASP calculations. - -Functions ---------- - - gen_ibz - generate irreducible kpoints - get_kpar - gives kpar suggestions based on kpoints - get_kpoints - generates kpoints file including zero-weighted kpoints -""" - -import numpy as np -import pymatgen as pmg -from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer -from pymatgen.io.vasp.inputs import Kpoints, Poscar - -def gen_ibz(mesh, poscar='POSCAR', symprec=1e-5): - """Generates the irreducible kpoints and weights for a mesh and - material. - - Arguments - --------- - - mesh : array-like - 3x1 kpoint mesh. - - poscar : str or pmg.io.vasp.inputs.Poscar, optional - path to POSCAR file or pmg Poscar object. Default: POSCAR. - symprec : float, optional - symmetry precision. Default: 1e-5. - - Returns - ------- - - np.array - irreducible kpoints. - np.array - weights. - """ - - if isinstance(poscar, str): - sg = SpacegroupAnalyzer(Poscar.from_file(poscar).structure, - symprec=symprec) - elif isinstance(poscar, pmg.io.vasp.inputs.Poscar): - sg = SpacegroupAnalyzer(poscar.structure, symprec=symprec) - ibz = sg.get_ir_reciprocal_mesh(mesh=mesh) - - kpts = np.array([list(k[0]) for k in ibz]) - weights = np.array([k[1] for k in ibz]) - - return kpts, weights - -def get_kpar(kpoints, poscar='POSCAR', symprec=1e-5): - """Suggests KPARs for a set of kpoints and material. - - Ignores zero-weighted kpoints. - - Arguments - --------- - - kpoints : array-like or str or pmg.io.vasp.inputs.Kpoints - path to KPOINTS or IBZKPT file or 3x1 kpoint mesh or list of - kpoint weights or list of kpoints or pmg Kpoints object. - Lists of kpoints or weights should be 2D, and zero-weighted - kpoints cannot be ignored in the case of lists of kpoints or - KPOINTS files without weights. - - poscar : str or pmg.io.vasp.inputs.Poscar, optional - path to POSCAR file or pmg Poscar object. Default: POSCAR. - symprec : float, optional - symmetry precision if mesh given. Default: 1e-5. - - Returns - ------- - - np.array - potential KPARs in ascending order. - """ - - if isinstance(kpoints, (str, pmg.io.vasp.inputs.Kpoints)): - if isinstance(kpoints, str): # KPOINTS file - weights = Kpoints.from_file(kpoints).kpts_weights - mesh = Kpoints.from_file(kpoints).kpts - else: # pmg Kpoints object - weights = kpoints.kpts_weights - mesh = kpoints.kpts - - if weights is not None: # weighted kpoints - weighted = len(np.array(weights).nonzero()[0]) - else: - if np.shape(mesh) == (1, 3): # automatic mesh - _, weights = gen_ibz(mesh, poscar) - weighted = len(weights) - - else: # unweighted kpoints - weighted = len(Kpoints.from_file(kpoints).kpts) - - elif len(np.shape(kpoints)) == 1: # mesh - kpoints, weights = gen_ibz(kpoints, poscar) - weighted = len(weights.nonzero()[0]) - - elif len(np.shape(kpoints)) == 2: # list... - if len(kpoints[0]) == 3: # ...of kpoints - weighted = len(kpoints) - - else: # ...of weights - weighted = len(np.array(kpoints).nonzero()[0]) - - # finds the factors of the number of kpoints - kpar = [] - for n in range(1, int(np.ceil(np.sqrt(weighted))) + 1): - if weighted % n == 0: - kpar.append(n) - kpar.append(weighted / n) - - return [int(k) for k in np.sort(np.unique(kpar))] - -def get_kpoints(kpoints, zero_weighted=None, poscar='POSCAR', output='KPOINTS'): - """Generates a KPOINTS file, including optional zero-weighted - kpoints, for kpoint mesh(es) or IBZKPT files and a material. - - This will create a file if you supply it with KPOINTS meshes, - however this is purportedly not necessarily the same as what vasp - would do. To avoid this possibility, we recommend supplying two - IBZKPT files, which this will stitch together. - - Arguments - --------- - - kpoints : str or array-like or pmg.io.vasp.inputs.Kpoints - IBZKPT file path or pmg Kpoints object or 3x1 kpoint mesh. - - zero-weighted : str or array-like or pmg.io.vasp.inputs.Kpoints, optional - IBZKPT file path or pmg Kpoints object or 3x1 kpoint mesh. - Default: no zero-weighted kpoints. - poscar : str or pmg.io.vasp.inputs.Poscar, optional - path to POSCAR file or pmg Poscar object. Default: POSCAR. - output : str, optional - output filename. Default: KPOINTS. - - Returns - ------- - - None - writes to file - """ - - if isinstance(kpoints, (str, pmg.io.vasp.inputs.Kpoints)): - known = False - if isinstance(kpoints, str): - f = Kpoints.from_file(kpoints) - else: - f = kpoints - kpts = f.kpts - weights = f.kpts_weights - else: - known = True - kpts, weights = gen_ibz(kpoints, poscar) - labels = list(np.full(len(kpts), '')) - if known: - labels[0] = '{} x {} x {} mesh'.format(kpoints[0], kpoints[1], kpoints[2]) - else: - labels[0] = 'weighted mesh' - - if zero_weighted is not None: - if isinstance(zero_weighted, (str, pmg.io.vasp.inputs.Kpoints)): - known = False - if isinstance(zero_weighted, str): - zkpts = Kpoints.from_file(zero_weighted).kpts - else: - zkpts = zero_weighted.kpts - else: - known = True - zkpts, _ = gen_ibz(zero_weighted, poscar) - kpts = np.concatenate((kpts, zkpts)) - weights = np.concatenate((weights, np.zeros(len(zkpts)))) - zlabels = list(np.full(len(zkpts), ' ')) - if known: - zlabels[0] = '{} x {} x {} zero-weighted mesh'.format( - zero_weighted[0], zero_weighted[1], zero_weighted[2]) - else: - zlabels[0] = 'zero-weighted mesh' - labels = np.concatenate((labels, zlabels)) - - f = Kpoints(kpts=kpts, kpts_weights=list(weights), num_kpts=len(kpts), - labels=list(labels), style='Reciprocal', - comment='Generated with tp') - f.write_file(output) - - return +"""Helps set up VASP calculations. + +Functions +--------- + + gen_ibz + generate irreducible kpoints + get_kpar + gives kpar suggestions based on kpoints + get_kpoints + generates kpoints file including zero-weighted kpoints +""" + +import numpy as np +import pymatgen as pmg +from pymatgen.analysis.structure_analyzer import SpacegroupAnalyzer +from pymatgen.io.vasp.inputs import Kpoints, Poscar + +def gen_ibz(mesh, poscar='POSCAR', symprec=1e-5): + """Generates the irreducible kpoints and weights for a mesh and + material. + + Arguments + --------- + + mesh : array-like + 3x1 kpoint mesh. + + poscar : str or pmg.io.vasp.inputs.Poscar, optional + path to POSCAR file or pmg Poscar object. Default: POSCAR. + symprec : float, optional + symmetry precision. Default: 1e-5. + + Returns + ------- + + np.array + irreducible kpoints. + np.array + weights. + """ + + if isinstance(poscar, str): + sg = SpacegroupAnalyzer(Poscar.from_file(poscar).structure, + symprec=symprec) + elif isinstance(poscar, pmg.io.vasp.inputs.Poscar): + sg = SpacegroupAnalyzer(poscar.structure, symprec=symprec) + ibz = sg.get_ir_reciprocal_mesh(mesh=mesh) + + kpts = np.array([list(k[0]) for k in ibz]) + weights = np.array([k[1] for k in ibz]) + + return kpts, weights + +def get_kpar(kpoints, poscar='POSCAR', symprec=1e-5): + """Suggests KPARs for a set of kpoints and material. + + Ignores zero-weighted kpoints. + + Arguments + --------- + + kpoints : array-like or str or pmg.io.vasp.inputs.Kpoints + path to KPOINTS or IBZKPT file or 3x1 kpoint mesh or list of + kpoint weights or list of kpoints or pmg Kpoints object. + Lists of kpoints or weights should be 2D, and zero-weighted + kpoints cannot be ignored in the case of lists of kpoints or + KPOINTS files without weights. + + poscar : str or pmg.io.vasp.inputs.Poscar, optional + path to POSCAR file or pmg Poscar object. Default: POSCAR. + symprec : float, optional + symmetry precision if mesh given. Default: 1e-5. + + Returns + ------- + + np.array + potential KPARs in ascending order. + """ + + if isinstance(kpoints, (str, pmg.io.vasp.inputs.Kpoints)): + if isinstance(kpoints, str): # KPOINTS file + weights = Kpoints.from_file(kpoints).kpts_weights + mesh = Kpoints.from_file(kpoints).kpts + else: # pmg Kpoints object + weights = kpoints.kpts_weights + mesh = kpoints.kpts + + if weights is not None: # weighted kpoints + weighted = len(np.array(weights).nonzero()[0]) + else: + if np.shape(mesh) == (1, 3): # automatic mesh + _, weights = gen_ibz(mesh, poscar, symprec) + weighted = len(weights) + + else: # unweighted kpoints + weighted = len(Kpoints.from_file(kpoints).kpts) + + elif len(np.shape(kpoints)) == 1: # mesh + kpoints, weights = gen_ibz(kpoints, poscar, symprec) + weighted = len(weights.nonzero()[0]) + + elif len(np.shape(kpoints)) == 2: # list... + if len(kpoints[0]) == 3: # ...of kpoints + weighted = len(kpoints) + + else: # ...of weights + weighted = len(np.array(kpoints).nonzero()[0]) + + # finds the factors of the number of kpoints + kpar = [] + for n in range(1, int(np.ceil(np.sqrt(weighted))) + 1): + if weighted % n == 0: + kpar.append(n) + kpar.append(weighted / n) + + return [int(k) for k in np.sort(np.unique(kpar))] + +def get_kpoints(kpoints, zero_weighted=None, poscar='POSCAR', output='KPOINTS'): + """Generates a KPOINTS file, including optional zero-weighted + kpoints, for kpoint mesh(es) or IBZKPT files and a material. + + This will create a file if you supply it with KPOINTS meshes, + however this is purportedly not necessarily the same as what vasp + would do. To avoid this possibility, we recommend supplying two + IBZKPT files, which this will stitch together. + + Arguments + --------- + + kpoints : str or array-like or pmg.io.vasp.inputs.Kpoints + IBZKPT file path or pmg Kpoints object or 3x1 kpoint mesh. + + zero-weighted : str or array-like or pmg.io.vasp.inputs.Kpoints, optional + IBZKPT file path or pmg Kpoints object or 3x1 kpoint mesh. + Default: no zero-weighted kpoints. + poscar : str or pmg.io.vasp.inputs.Poscar, optional + path to POSCAR file or pmg Poscar object. Default: POSCAR. + output : str, optional + output filename. Default: KPOINTS. + + Returns + ------- + + None + writes to file + """ + + if isinstance(kpoints, (str, pmg.io.vasp.inputs.Kpoints)): + known = False + if isinstance(kpoints, str): + f = Kpoints.from_file(kpoints) + else: + f = kpoints + kpts = f.kpts + weights = f.kpts_weights + else: + known = True + kpts, weights = gen_ibz(kpoints, poscar) + labels = list(np.full(len(kpts), '')) + if known: + labels[0] = '{} x {} x {} mesh'.format(kpoints[0], kpoints[1], kpoints[2]) + else: + labels[0] = 'weighted mesh' + + if zero_weighted is not None: + if isinstance(zero_weighted, (str, pmg.io.vasp.inputs.Kpoints)): + known = False + if isinstance(zero_weighted, str): + zkpts = Kpoints.from_file(zero_weighted).kpts + else: + zkpts = zero_weighted.kpts + else: + known = True + zkpts, _ = gen_ibz(zero_weighted, poscar) + kpts = np.concatenate((kpts, zkpts)) + weights = np.concatenate((weights, np.zeros(len(zkpts)))) + zlabels = list(np.full(len(zkpts), ' ')) + if known: + zlabels[0] = '{} x {} x {} zero-weighted mesh'.format( + zero_weighted[0], zero_weighted[1], zero_weighted[2]) + else: + zlabels[0] = 'zero-weighted mesh' + labels = np.concatenate((labels, zlabels)) + + f = Kpoints(kpts=kpts, kpts_weights=list(weights), num_kpts=len(kpts), + labels=list(labels), style='Reciprocal', + comment='Generated with tp') + f.write_file(output) + + return diff --git a/tprc.yaml b/tprc.yaml index ce326fb..8be572f 100644 --- a/tprc.yaml +++ b/tprc.yaml @@ -1,72 +1,72 @@ -# This is a counterpart to the ThermoPlotter/tp/settings.py module for -# saving cutom values. If you want to edit ThermoPlotter, save a copy of -# this file as ``~/.config/tprc.yaml``, and edit it there. Only that -# file will be checked and any changes made in the ThermoPlotter -# directory will be overwritten on upgrading. - -# style sheet names or lists of names -style: null # default style sheet -large_style: null # large style sheet - -# Locator settings -locator: - # Unlike other parts of this file, rather than whole arguments, this - # should give integers to pass to MaxNLocator and AutoMinorLocator, - # respectively. - major: null - minor: null - -# The to_xxx, conversions, units and long_, medium_ and short_labels -# functions should contain dictionaries, e.g. -# to_xxx: -# energies: 'energy' -# and if you change a conversion, remember to change the units and -# labels as well and vice versa! - -# aliases for quantities -to_tp: null -to_amset: null -to_boltztrap: null -to_phono3py: null - -# unit conversions from the tp standards (see settings.py for reference) -conversions: null - -# updated units -units: null - -# updated axis labels -long_labels: null -medium_labels: null -short_labels: null - -# The following should contain either long, medium or short, to point to -# the dictionaries of long_, medium_ or short_labels. -labels: null # for paper-style (small) axes -inverted_labels: null # for dos-style axes -large_labels: null # for presentation-style (large) axes - -# The following are default kwargs for each plot type. These will -# override those specified in the module, but will be overridden by -# those specified when the function is called. -# Frequency: -dos_kwargs: null -frequency_cum_kappa_kwargs: null -waterfall_kwargs: null -projected_waterfall_kwargs: null -density_kwargs: null -# Heatmap: -heatmap_kwargs: null -ztmap_kwargs: null -kappa_target_kwargs: null -# MFP: -mfp_cum_kappa_kwargs: null -marker_kwargs: null -# Phonons: -dispersion_kwargs: null -multi_kwargs: null -alt_dispersion_kwargs: null -projected_dispersion_kwargs: null -alt_projected_dispersion_kwargs: null -wideband_kwargs: null +# This is a counterpart to the ThermoPlotter/tp/settings.py module for +# saving cutom values. If you want to edit ThermoPlotter, save a copy of +# this file as ``~/.config/tprc.yaml``, and edit it there. Only that +# file will be checked and any changes made in the ThermoPlotter +# directory will be overwritten on upgrading. + +# style sheet names or lists of names +style: null # default style sheet +large_style: null # large style sheet + +# Locator settings +locator: + # Unlike other parts of this file, rather than whole arguments, this + # should give integers to pass to MaxNLocator and AutoMinorLocator, + # respectively. + major: null + minor: null + +# The to_xxx, conversions, units and long_, medium_ and short_labels +# functions should contain dictionaries, e.g. +# to_xxx: +# energies: 'energy' +# and if you change a conversion, remember to change the units and +# labels as well and vice versa! + +# aliases for quantities +to_tp: null +to_amset: null +to_boltztrap: null +to_phono3py: null + +# unit conversions from the tp standards (see settings.py for reference) +conversions: null + +# updated units +units: null + +# updated axis labels +long_labels: null +medium_labels: null +short_labels: null + +# The following should contain either long, medium or short, to point to +# the dictionaries of long_, medium_ or short_labels. +labels: null # for paper-style (small) axes +inverted_labels: null # for dos-style axes +large_labels: null # for presentation-style (large) axes + +# The following are default kwargs for each plot type. These will +# override those specified in the module, but will be overridden by +# those specified when the function is called. +# Frequency: +dos_kwargs: null +frequency_cum_kappa_kwargs: null +waterfall_kwargs: null +projected_waterfall_kwargs: null +density_kwargs: null +# Heatmap: +heatmap_kwargs: null +ztmap_kwargs: null +kappa_target_kwargs: null +# MFP: +mfp_cum_kappa_kwargs: null +marker_kwargs: null +# Phonons: +dispersion_kwargs: null +multi_kwargs: null +alt_dispersion_kwargs: null +projected_dispersion_kwargs: null +alt_projected_dispersion_kwargs: null +wideband_kwargs: null xmarkkwargs: null \ No newline at end of file