beartype
chex
matplotlib>=3.5
numpy
nvidia-ml-py
omegaconf>=2.0
optax
pyarrow
scikit-learn
scipy
hydra-core==1.3.2
hydra-colorlog==1.2.0
hydra-submitit-launcher>=1.2.0
rootutils
tqdm
openpyxl>=3.1.5
mdtraj

[cuda12]
jax[cuda12]>=0.9.0

[cuda12:platform_machine != "aarch64"]
openmm[cuda12]>=8.5.0b0

[cuda13]
jax[cuda13]>=0.9.0

[cuda13:platform_machine != "aarch64"]
openmm[cuda13]>=8.5.0b0

[dev]
pytest

[qc]
deeptime
joblib
hdbscan
rdkit

[training]
wandb
datasets
huggingface_hub
