ase
braceexpand
pyyaml
e3nn>=0.5.0
tqdm
scikit-learn
torch_geometric>=2.5.0
numpy
matscipy
pandas
requests
setuptools>=61.0

[cueq11]

[cueq11:python_version >= "3.10"]
cuequivariance>=0.4.0
cuequivariance-torch>=0.4.0
cuequivariance-ops-torch-cu11

[cueq12]

[cueq12:python_version >= "3.10"]
cuequivariance>=0.4.0
cuequivariance-torch>=0.4.0
cuequivariance-ops-torch-cu12

[test]
pytest
pytest-cov>=5
