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>=0.6.0
cuequivariance-torch>=0.6.0
cuequivariance-ops-torch-cu12

[mliap]
cython==3.0.11
cupy-cuda12x

[test]
pytest
pytest-cov>=5
ipython

[torchsim]

[torchsim:python_version >= "3.12"]
torch-sim-atomistic>=0.5.2
