kavanase / ThermoPlotter

A simple tool for making plotting scripts for thermoelectrics codes used in computational materials science.

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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.

Installation

ThermoPlotter can easily be installed with git and pip:

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

Usage

ThermoPlotter is designed to have four main stages:

1. Axes: Pick an axis layout from tp.plot.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 plt.subplots or ax.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 full set of example scripts is provided in the tp/examples folder.

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, for example adding a new axes layout should be as simple as copying another function in tp.plt.axes and altering the numbers; and adding support for a new code should only require adding a function in the tp.data.load module.

License

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

Requirements

ThermoPlotter requires the following open-source packages:

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