numpy
scipy
scikit-learn
pymatgen
ase
networkx

[dev]
notebook
pytest==7.2.0
sphinx
furo
nbsphinx
sphinx-autobuild
pytest-cov
build
bumpver
twine
ruff
sphinx_autodoc_typehints
sphinx-design
sphinx_copybutton
sphinx-codeautolink
sphinxext-opengraph
