ase
torch
torchdata
lightning>=2.6.6
pydantic
boto3
numpy
torch-geometric
pymatgen-core>=2026.5.18
huggingface_hub>=0.24

[alchmtk]
nvalchemi-toolkit
nvalchemi-toolkit-ops<0.4.0

[jax]
jax>=0.4.30

[ops]
nvalchemi-toolkit-ops
