LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
setup.py
.github/workflows/build-docs.yml
.github/workflows/build-n-publish.yml
.github/workflows/lint-code.yml
.github/workflows/run-tests.yml
docs/api.md
docs/background.md
docs/contributing.md
docs/index.md
docs/installation.md
docs/tutorial.ipynb
docs/data/BaS/BaS_Fm-3m.dat
docs/data/BaS/aims.out
docs/data/BaZrS3/BaZrS3_Pnma.dat
docs/data/BaZrS3/aims.out
docs/data/ZrS2/ZrS2_P-3m1.dat
docs/data/ZrS2/aims.out
docs/images/.gitkeep
docs/images/1FAD6_color.png
tests/.gitkeep
tests/conftest.py
tests/test_calculations.py
tests/data/BaS_Fm-3m.dat
tests/data/BaS_hse06_outfile
tests/data/BaS_pbesol_relax_outfile
tests/regression/CZTS.ipynb
tests/regression/data/CZTS.dat
tests/regression/data/CZTS_out.dat
tests/regression/data/Cu.dat
tests/regression/data/Cu_out.dat
tests/regression/data/S.dat
tests/regression/data/S2.dat
tests/regression/data/S_out.dat
tests/regression/data/Sn.dat
tests/regression/data/Sn_out.dat
tests/regression/data/Zn.dat
tests/regression/data/Zn_out.dat
thermopot/__init__.py
thermopot/calculations.py
thermopot/interpolate.py
thermopot/materials.py
thermopot/potential.py
thermopot/potentials.py
thermopot/reactions.py