awscli
awscrt
torch
pytorch-lightning>=2.1
numpy
pandas
PyYAML
requests
scipy
tqdm
typing-extensions
wandb
ml-collections
mkl
aria2
biotite
rdkit
boto3
memory_profiler
func_timeout
lmdb
ijson
deepspeed
pdbeccdutils
nvidia-cutlass<4
kalign-python
cuda-python<12.9.1

[cuequivariance]
cuequivariance>=0.6.1
cuequivariance-ops-torch-cu12>=0.6.1
cuequivariance-torch>=0.6.1
torch>=2.7

[dev]
pytest
ruff
sphinx
myst-parser
furo
