numpy
scipy
pandas
torch
ml-collections
pytorch-lightning>=2.1
biotite
rdkit<2026
pdbeccdutils
kalign-python
requests
awscli
awscrt
boto3
PyYAML
ijson
memory_profiler
wandb
func_timeout
tqdm
typing-extensions
lmdb

[cuequivariance]
cuequivariance>=0.8
cuequivariance-ops-torch-cu12>=0.8
cuequivariance-torch>=0.8
torch>=2.7

[deepspeed]
deepspeed>=0.18.7

[dev]
pytest
pytest-xdist
pytest-cov
pytest-benchmark
pytest-regressions
pytest-vcr
ruff
pre-commit
sphinx
myst-parser
furo
