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

[cueq12]

[cueq12:python_version >= "3.10"]
cuequivariance<0.10.0,>=0.6.0
cuequivariance-torch<0.10.0,>=0.6.0
cuequivariance-ops-torch-cu12<0.10.0,>=0.6.0

[cueq13]

[cueq13:python_version >= "3.10"]
cuequivariance<0.10.0,>=0.7.0
cuequivariance-torch<0.10.0,>=0.7.0
cuequivariance-ops-torch-cu13<0.10.0,>=0.7.0

[mliap12]
cython==3.0.11
cupy-cuda12x

[mliap13]
cython==3.0.11
cupy-cuda13x

[oeq]
openequivariance

[test]
pytest
pytest-cov>=5
ipython

[torchsim]

[torchsim:python_version >= "3.12"]
torch-sim-atomistic>=0.6.0
