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ThermoPlotter is a toolkit for quickly, easily and prettily plotting the outputs of specialised analytical codes. It is focused on computational materials science and particularly thermoelectrics materials. It essentially wraps around matplotlib functions, and is intended to be used as a python package, to build easily customisable plotting scripts. There are also several basic command-line scripts.

ThermoPlotter can easily be installed with git and pip:

git clone https://github.com/smtg-ucl/ThermoPlotter
cd ThermoPlotter
python3 -m pip install --user -e .

The -e or editable option is encouraged so you can add your own defaults in tp.settings and elsewhere. For the same reason, when upgrading you may want to preserve your changes:

git stash
git pull
python3 -m pip install --user -e .
git stash apply

You only need to repeat the pip stage if you want to update the command-line script list.

ThermoPlotter is designed to have four main stages:

1. Axes: Pick an axis layout from tp.axes.

2. Load:

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

3. Add:

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

4. Save:

   Use plt.savefig or equivalent to produce the figure.

As ThermoPlotter is simply a scripting code, each option can be substituted with bespoke code (i.e. using matplotlib.pyplot.subplots or matplotlib.axes.Axes.scatter); but these can still be supplemented with helper functions, such as default labels in tp.settings or colourmap generators in tp.plot.colour.

Currently supported codes are:

• Phononic properties:
  • Phonopy
  • Phono3py
• Electronic properties:
  • AMSET
  • BoltzTraP

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 and "waterfall" 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 there is documentation.

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, as each step is mostly independant of the others, so only one new function should be required. We would of course be happy to discuss, if desired.

Bugs and feature requests can be submitted to the issue tracker, while contributions can be made using the fork and pull approach. Contributions should have comprehensive docstrings, and where appropriate examples, documentation and tests are greatly appreciated.

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

ThermoPlotter uses the following open-source packages:

• h5py
• json
• matplotlib
• numpy
• pymatgen
• scipy
• sphinx
• yaml