torch>=2.1
numpy
e3nn
torch_geometric
ase
huggingface_hub
safetensors

[all]
rdkit
pymatgen

[cu12]
cuequivariance<0.13,>=0.10
cuequivariance-torch<0.13,>=0.10
cuequivariance-ops-cu12<0.13,>=0.10
cuequivariance-ops-torch-cu12<0.13,>=0.10

[cu13]
cuequivariance<0.13,>=0.10
cuequivariance-torch<0.13,>=0.10
cuequivariance-ops-cu13<0.13,>=0.10
cuequivariance-ops-torch-cu13<0.13,>=0.10

[pymatgen]
pymatgen

[rdkit]
rdkit
