numpy>=1.23
pandas>=2.0
numba>=0.66
sortedcontainers
sympy
pymatgen
typing_extensions
ordered-set
attrs
cattrs
joblib
PyYAML

[doc]
sphinx-rtd-theme
sphinxcontrib.bibtex
ase
pyscf

[test]
pytest
pytest-cov
mypy
ruff
pylint
types-simplejson
pandas-stubs
pyscf

[test:python_version < "3.12"]
ase-stubs
