torch>=2.0
numpy<2
prody
biopython
absl-py
ml-collections
dm-tree
openmm

[cpu]
openmm[cpu]

[cuda11]
openmm[cuda11]

[cuda12]
openmm[cuda12]

[dev]
pytest
pytest-cov

[test]
pytest>=7.0
pytest-cov>=4.1
