numpy<2.3,>=1.26
ase
spglib
pandas
rdkit<2026.3.3,>=2024.9
scipy
scikit-learn

[dev]
pytest
pytest-cov
coverage
ruff
mypy
pandas-stubs
scipy-stubs

[docs]
sphinx>=7.0
furo
sphinx-autodoc-typehints
sphinx-copybutton

[mlip]
torch
torch-sim-atomistic>=0.5.2
fairchem-core>=2.7
fairchem-data-oc
setuptools<82,>=65
