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Bug fixes and docs improvements #91

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30 changes: 20 additions & 10 deletions docs/_sources/gallery.rst.txt
Original file line number Diff line number Diff line change
Expand Up @@ -37,6 +37,16 @@ electrical conductivity in BaSnO\ :sub:`3`, and therefore a much lower
ZT (`ztdiff`_), although these trends will vary significantly by
material.

Note:
^^^^^

Some examples require large data files to run, which haven't been
included in the data folder, but can be downloaded using the
``get-data.sh`` script provided in the examples directory. If ``wget`` doesn't
work for you, navigate to the URL (``repo`` in ``get-data.sh``) in your
browser to download the required file and add it to the ``../data``
directory (``f`` in ``get-data.sh``).

.. _tutorials: https://smtg-bham.github.io/ThermoParser/tutorials.html
.. _average-rates: https://github.com/smtg-bham/ThermoParser/tree/master/examples/avg-rates
.. _ztdiff: https://github.com/smtg-bham/ThermoParser/tree/master/examples/heatmaps
Expand All @@ -48,7 +58,7 @@ At its simplest, ``ThermoParser`` 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
.. image:: ../../examples/heatmaps/ztmap.png
:alt: A heatmap of ZT against carrier concentration and temperature
:target: https://smtg-bham.github.io/ThermoParser/heatmaps.html

Expand All @@ -62,7 +72,7 @@ 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
.. image:: ../../examples/heatmaps/kappa-target.png
:alt: A heatmap of target lattice thermal conductivity against carrier concentration and temperature
:target: https://smtg-bham.github.io/ThermoParser/heatmaps.html

Expand All @@ -72,7 +82,7 @@ ZT, in this case 2.
Or on the analytical end of the process, ``zdiff`` and ``pfdiff`` allow
comparison among different datasets.

.. image:: figures/ztdiff.png
.. image:: ../../examples/heatmaps/ztdiff.png
:alt: A heatmap of differentce in ZT against carrier concentration and temperature
:target: https://smtg-bham.github.io/ThermoParser/heatmaps.html

Expand All @@ -82,14 +92,14 @@ comparison among different datasets.
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
.. image:: ../../examples/phonons/multiphon.png
:alt: A plot converging phonon dispersions against supercell size
:target: https://smtg-bham.github.io/ThermoParser/phonons.html

.. literalinclude:: ../../examples/phonons/plot-multiphon.sh
:language: bash

.. image:: figures/phonons.png
.. image:: ../../examples/phonons/phonons.png
:alt: A phonon dispersion and DoS
:target: https://smtg-bham.github.io/ThermoParser/phonons.html

Expand All @@ -102,7 +112,7 @@ simplicity of compound axes in the latter. Another example is 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
.. image:: ../../examples/dos/dos.png
:alt: A DoS plot without and with gaussian smearing (sigma=0.2)
:target: https://smtg-bham.github.io/ThermoParser/dos.html

Expand All @@ -120,13 +130,13 @@ There are 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...

.. image:: figures/cumkappa.png
.. image:: ../../examples/cumkappa/cumkappa.png
:alt: Cumulative kappa against frequency and mean free path, broken down by direction
:target: https://smtg-bham.github.io/ThermoParser/cumkappa.html

\...and multi-plot axes, to highlight particular interactions.

.. image:: figures/waterfall.png
.. image:: ../../examples/waterfall/waterfall.png
:alt: A plot of mean free path and lattice thermal conductivity against frequency overlaid on a DoS
:target: https://smtg-bham.github.io/ThermoParser/waterfall.html

Expand All @@ -136,14 +146,14 @@ projecting these properties onto phonon dispersions. The former is an
oft plotted widening of the bands due to scattering,\ :sup:`2` and the
latter shows the same data, but in a more quantitative way.

.. image:: figures/wideband.png
.. image:: ../../examples/projected-phonons/wideband.png
:alt: A phonon dispersion where widened bands show phonon scattering
:target: https://smtg-bham.github.io/ThermoParser/prophon.html

.. literalinclude:: ../../examples/projected-phonons/plot-wideband.sh
:language: bash

.. image:: figures/prophon.png
.. image:: ../../examples/projected-phonons/prophon.png
:alt: A phonon dispersion where dark colours show phonn scattering
:target: https://smtg-bham.github.io/ThermoParser/prophon.html

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2 changes: 1 addition & 1 deletion docs/_sources/tutorial-0X.rst.txt
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@@ -1 +1 @@
.. include:: ../../examples/0X-vasp-assists/README.rst
.. include:: ../../examples/0X-miscellaneous-assists/README.rst
4 changes: 2 additions & 2 deletions docs/_sources/tutorials.rst.txt
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Expand Up @@ -15,7 +15,7 @@ Tutorials
Tutorial-04: Layered Plots <tutorial-04>
Tutorial-05: Helper Functions <tutorial-05>
Tutorial-06: Package Customaisation <tutorial-06>
Tutorial-0X: VASP Assists <tutorial-0X>
Tutorial-0X: Miscellaneous Assists <tutorial-0X>

Here we have compiled a series of tutorials hoping to introduce the
structure of tp (particularly tutorials 01-04), as well as more
Expand Down Expand Up @@ -50,7 +50,7 @@ types in the `gallery`_.
* Information on the ``tprc.yaml``, which lets you customise default
units, labels and styles; and a note on expanding ThermoParser.

`Tutorial-0X`_: VASP Assists
`Tutorial-0X`_: Miscellaneous Assists
* A selection of scripts to help get the most out of VASP calculations,
and some extras.

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2 changes: 1 addition & 1 deletion docs/avg-rates.html
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Expand Up @@ -44,7 +44,7 @@
<li class="toctree-l2"><a class="reference internal" href="waterfalls.html">Waterfalls</a></li>
<li class="toctree-l2"><a class="reference internal" href="prophon.html">Projected Phonons</a></li>
<li class="toctree-l2 current"><a class="current reference internal" href="#">Average Scattering Rates</a></li>
<li class="toctree-l2"><a class="reference internal" href="gallery.html#reference">Reference</a></li>
<li class="toctree-l2"><a class="reference internal" href="gallery.html#note">Note:</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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5 changes: 4 additions & 1 deletion docs/contents.html
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Expand Up @@ -77,7 +77,10 @@ <h1>ThermoParser<a class="headerlink" href="#thermoparser" title="Permalink to t
<div class="toctree-wrapper compound">
<ul>
<li class="toctree-l1"><a class="reference internal" href="gallery.html">Gallery</a><ul>
<li class="toctree-l2"><a class="reference internal" href="gallery.html#reference">Reference</a></li>
<li class="toctree-l2"><a class="reference internal" href="gallery.html#note">Note:</a><ul>
<li class="toctree-l3"><a class="reference internal" href="gallery.html#reference">Reference</a></li>
</ul>
</li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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2 changes: 1 addition & 1 deletion docs/cumkappa.html
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Expand Up @@ -44,7 +44,7 @@
<li class="toctree-l2"><a class="reference internal" href="waterfalls.html">Waterfalls</a></li>
<li class="toctree-l2"><a class="reference internal" href="prophon.html">Projected Phonons</a></li>
<li class="toctree-l2"><a class="reference internal" href="avg-rates.html">Average Scattering Rates</a></li>
<li class="toctree-l2"><a class="reference internal" href="gallery.html#reference">Reference</a></li>
<li class="toctree-l2"><a class="reference internal" href="gallery.html#note">Note:</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
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4 changes: 2 additions & 2 deletions docs/dos.html
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Expand Up @@ -44,7 +44,7 @@
<li class="toctree-l2"><a class="reference internal" href="waterfalls.html">Waterfalls</a></li>
<li class="toctree-l2"><a class="reference internal" href="prophon.html">Projected Phonons</a></li>
<li class="toctree-l2"><a class="reference internal" href="avg-rates.html">Average Scattering Rates</a></li>
<li class="toctree-l2"><a class="reference internal" href="gallery.html#reference">Reference</a></li>
<li class="toctree-l2"><a class="reference internal" href="gallery.html#note">Note:</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="tutorials.html">Tutorials</a></li>
Expand All @@ -56,7 +56,7 @@
<li class="toctree-l1"><a class="reference internal" href="index.html#contributors">Contributors</a></li>
<li class="toctree-l1"><a class="reference internal" href="index.html#license">License</a></li>
<li class="toctree-l1"><a class="reference internal" href="index.html#requirements">Requirements</a></li>
<li class="toctree-l1"><a class="reference internal" href="modules.html">Python Package</a></li>
<li class="toctree-l1"><a class="reference internal" href="modules.html">Python API</a></li>
</ul>

</div>
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