torch>=1.12
e3nn==0.4.4
numpy
opt_einsum
ase
torch-ema
prettytable
matscipy
h5py
torchmetrics
python-hostlist
configargparse
GitPython
pyYAML
tqdm
lmdb
orjson
matplotlib
pandas

[cueq]
cuequivariance-torch>=0.2.0

[cueq-cuda-11]
cuequivariance-ops-torch-cu11>=0.2.0

[cueq-cuda-12]
cuequivariance-ops-torch-cu12>=0.2.0

[dev]
black
isort
mypy
pre-commit
pytest
pytest-benchmark
pylint

[fpsample]
fpsample

[schedulefree]
schedulefree

[wandb]
wandb
