ase
huggingface_hub
numpy
metatensor-learn<0.5,>=0.4.0
metatensor-operations<0.5,>=0.4.0
metatensor-torch<0.9,>=0.8.2
metatomic-torch<0.2,>=0.1.8
jsonschema
pydantic>=2.12
typing_extensions
omegaconf>=2.3.0
python-hostlist
tqdm
vesin>=0.5.2

[classifier]

[flashmd]

[gap]
featomic-torch<0.8,>=0.7
skmatter
scipy

[llpr]

[mace]
mace-torch<0.3.15,>=0.3.14
e3nn

[pet]

[soap-bpnn]
torch-spex<0.2,>=0.1
wigners
