moleculekit>=1.9.35
pyyaml
natsort
requests

[cpu]
openmm

[cu11]
openmm-unofficial-cu11

[cu12]
OpenMM[cuda12]
OpenMM-CUDA-12

[nnp-cpu]
openmm-unofficial-cpu
openmm-torch-unofficial-cpu
torchmd-net
torch>=2.8
torchani
huggingface_hub

[nnp-cu11]
openmm-unofficial-cu11
openmm-torch-unofficial-cu11
torchmd-net
torch
torchani
huggingface_hub

[nnp-cu12]
OpenMM[cuda12]
OpenMM-CUDA-12
openmmtorch[cuda12]
OpenMM-Torch-CUDA-12
torchmd-net
torch<2.10,>=2.8
torchani
huggingface_hub
nvidia-cudnn-cu12
nvidia-cusparse-cu12
nvidia-cusparselt-cu12
nvidia-cublas-cu12
