openmm
moleculekit>=1.9.35
pyyaml
natsort
requests

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

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

[nnp-cpu]
acellera-openmmtorch-cpu>=1.8
torchmd-net
torch>=2.10
torchani

[nnp-cu12]
acellera-openmmtorch-cu12>=1.10
torchmd-net
torch>=2.10
torchani
nvidia-cudnn-cu12
nvidia-cusparse-cu12
nvidia-cusparselt-cu12
nvidia-cublas-cu12

[nnp-cu13]
acellera-openmmtorch-cu13>=1.10
torchmd-net
torch>=2.10
torchani
nvidia-cudnn-cu13
nvidia-cusparse
nvidia-cusparselt-cu13
nvidia-cublas

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