openmm
moleculekit>=1.9.35
pyyaml
natsort
requests

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

[cu13]
OpenMM[cuda13]
OpenMM-CUDA-13

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

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

[nnp-cu13]
openmmtorch[cuda13]
OpenMM-Torch-CUDA-13
torchmd-net
torch<2.10,>=2.8
torchani
nvidia-cudnn-cu13
nvidia-cusparse-cu13
nvidia-cusparselt-cu13
nvidia-cublas-cu13

[openff]
acellera-openff-toolkit
acellera-openff-interchange
acellera-openff-utilities
acellera-openff-units
acellera-openforcefields
acellera-openmmforcefields
cachetools
python-constraint
xmltodict
lxml
pydantic
