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Develop #39

Merged
merged 74 commits into from
Oct 24, 2022
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b2c2687
Added data writing tools
kbspooner Feb 11, 2021
9d0b457
fix ipython
kbspooner Feb 12, 2021
ef3b8bd
enable amset to work with n and p type doping
kbspooner Mar 12, 2021
fda2b33
bug fixes
kbspooner Mar 12, 2021
ba8c067
boltztrap flexbility and bug fixes
kbspooner Mar 17, 2021
a72aa9a
Merge branch 'develop' into get-data
kbspooner Mar 17, 2021
7e839ee
bug fix
kbspooner Mar 17, 2021
b9ec38d
allow multiple data files and directions in add_cumkappa
kbspooner Mar 19, 2021
df1cb33
command-line data extraction of zt and kappa
kbspooner Mar 19, 2021
76376fe
added cumkappa-writing function and script; bug fixes
Mar 23, 2021
e37c181
bug fix
Mar 29, 2021
336cce2
New amset_mesh outputs, bug fixes
Apr 2, 2021
c3d4308
bug fix
Apr 12, 2021
db56e9c
Added data writing tools
kbspooner Feb 11, 2021
964c4d7
fix ipython
kbspooner Feb 12, 2021
b469d3b
bug fix
Apr 12, 2021
fa07360
Merge branch 'init-test' of https://github.com/kbspooner/ThermoPlotte…
Apr 13, 2021
17d8a63
normalise weighted_rates weighting
Apr 21, 2021
719a0da
bug fix
Apr 30, 2021
d8964d4
Robust unit conversions, bug fixes
May 24, 2021
0985e32
Merge branch 'custom-units' into init-test
kbspooner May 24, 2021
ecd4926
Merge branch 'custom-units' into stacked-cumkappa
kbspooner May 24, 2021
0e79836
bug fix
May 24, 2021
2686dc1
Merge pull request #24 from SMTG-UCL/init-test
dandavies99 May 25, 2021
973f2e9
Merge branch 'custom-units' into stacked-cumkappa
kbspooner May 25, 2021
950d797
Merge pull request #25 from SMTG-UCL/stacked-cumkappa
dandavies99 May 25, 2021
49b793e
bug fix
May 25, 2021
4c6aa0f
Merge pull request #26 from SMTG-UCL/custom-units
dandavies99 May 25, 2021
e15e72f
Begin various linting, remove unused imports etc
May 26, 2021
707eb59
fix legend bugs
May 27, 2021
6b79fa8
bug fix
Jun 1, 2021
7f4e147
new vasp setup module
Jun 18, 2021
054ee8d
added cli for kpoint and kpar generators
Jun 24, 2021
c7d2420
gen-kpar now reads automatic mesh KPOINTS files and is more
Jun 24, 2021
1bb9d8b
added more input types for vasp setup
Jun 25, 2021
bce53c2
very wip, not fit for use
Jul 16, 2021
093b6d8
wip but working click interface
Aug 18, 2021
f664cce
completed basic click functionality
kbspooner Aug 19, 2021
de263b9
bug fixes
kbspooner Aug 23, 2021
975ee21
Merge pull request #27 from SMTG-UCL/fix-legend
dandavies99 Sep 23, 2021
0b715e9
wip commit for internal file sharing
kbspooner Nov 22, 2021
7265c10
Expanded cli with graphs and data retrieval, numerous improvements
kbspooner Feb 3, 2022
8dfdb66
Bug fixes
kbspooner Feb 4, 2022
940dfb7
Phonon + DoS, devolved avg-rates and panda-friendly cumkappa
kbspooner Feb 7, 2022
8324827
finished new cli, bug fixes etc.
Feb 14, 2022
1b37838
verbose output, bug fixes etc.
Feb 16, 2022
b516c3f
**BREAKING CHANGES** simpifies axes, bug fixes etc.
Mar 3, 2022
39a61e5
New tutorialised examples, bug fixes
Mar 15, 2022
39fcf64
new functions, bug fixes and performance updates
Mar 18, 2022
999a0a4
Rearranged examples, bug fixes and upgrades
Mar 28, 2022
90556a6
test update
Mar 29, 2022
1aea199
Merge pull request #30 from SMTG-UCL/simplify-axes
kbspooner Mar 29, 2022
a32effd
bug fixes and clarifications
Apr 7, 2022
1d1144f
Merge pull request #31 from SMTG-UCL/bug-fix
kbspooner Apr 7, 2022
3c00888
bug fixes
Apr 8, 2022
a43d2e8
update tests
Apr 12, 2022
c537832
Merge pull request #33 from SMTG-UCL/bug-fix
kbspooner Apr 12, 2022
1b55659
bug fix fix
Apr 14, 2022
5ae2c84
Merge pull request #34 from SMTG-UCL/bug-fix
kbspooner Apr 14, 2022
9cce7b0
Directional average default change, bug fixes
Aug 4, 2022
418fb6c
option to show not save, robustness
Aug 11, 2022
9151c5d
tp get zt --max, bug fixes and test updates
Aug 18, 2022
7cc5bed
Merge pull request #35 from SMTG-UCL/bug-fix
kbspooner Aug 18, 2022
2ec2c1b
Merge branch 'develop' into docstrings-tidy
kbspooner Aug 18, 2022
9a9ce09
Merge pull request #36 from SMTG-UCL/docstrings-tidy
kbspooner Aug 18, 2022
edf8ad4
update tutorialised examples, bug fixes
Aug 22, 2022
04c3f32
Merge pull request #37 from SMTG-UCL/docs
kbspooner Aug 22, 2022
15dc788
Update docs
Sep 12, 2022
07b5958
added dataset merging, qol improvements
Oct 4, 2022
4e8c46f
expanded cli, bugfixes and maintainability
Oct 11, 2022
9e7bd37
**BREAKING CHANGES last update** smeared dos, docs
Oct 20, 2022
eefcfce
Docs and website overhaul
Oct 24, 2022
7ace126
Merge pull request #38 from SMTG-UCL/docs
kbspooner Oct 24, 2022
b05e037
Merge branch 'master' into develop
kbspooner Oct 24, 2022
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1 change: 1 addition & 0 deletions .gitignore
Original file line number Diff line number Diff line change
@@ -2,6 +2,7 @@
**/archive/
**/kappa-m*.hdf5
examples/test/
.vscode/

# Byte-compiled / optimized / DLL files
__pycache__/
2 changes: 2 additions & 0 deletions examples/cumkappa/plot-cumkappa.py
Original file line number Diff line number Diff line change
@@ -7,6 +7,8 @@
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')

1 change: 1 addition & 0 deletions examples/waterfall/plot-density.py
Original file line number Diff line number Diff line change
@@ -11,6 +11,7 @@
temperature = 300
waterfall = 'mean_free_path'
quantities = ['waterfall', waterfall]
# waterfall is an alias for frequency

colours = {'Ba': '#ffcf06',
'Sn': '#59c605',
2 changes: 2 additions & 0 deletions examples/waterfall/plot-waterfall.py
Original file line number Diff line number Diff line change
@@ -13,7 +13,9 @@
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',
6 changes: 3 additions & 3 deletions tp/axes/small.py
Original file line number Diff line number Diff line change
@@ -65,10 +65,10 @@ def one(style=[]):
['above'],
['below']]
locations = [{'loc': 'center left',
'bbox_to_anchor': (1, 0.5),
'ncol': 4},
'bbox_to_anchor': (1, 0.5)},
{'loc': 'lower center',
'bbox_to_anchor': (0.5, 1)},
'bbox_to_anchor': (0.5, 1),
'ncol': 4},
{'loc': 'upper center',
'bbox_to_anchor': (0.5, -0.1),
'ncol': 4}]
18 changes: 11 additions & 7 deletions tp/plot/frequency.py
Original file line number Diff line number Diff line change
@@ -100,7 +100,9 @@ def add_dos(ax, data, projected=True, total=False, totallabel='Total',
Default: None.

kwargs
keyword arguments passed to matplotlib.pyplot.fill_between.
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.
@@ -235,29 +237,31 @@ def add_dos(ax, data, projected=True, total=False, totallabel='Total',
if invert:
if fill and line:
ax.fill_between(totaldata, f, facecolor=colour['total'],
linewidth=0, alpha=fillalpha)
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,
facecolor=colour['total'], linewidth=0,
alpha=fillalpha)
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)
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)
alpha=fillalpha, **kwargs)
else:
ax.plot(f, totaldata, label=totallabel, color=colour['total'],
linestyle=linestyles['total'], marker=markers['total'],