Remove TorchANI replacement modules and dependency#129
Merged
epretti merged 16 commits intoopenmm:masterfrom Feb 4, 2026
Merged
Remove TorchANI replacement modules and dependency#129epretti merged 16 commits intoopenmm:masterfrom
epretti merged 16 commits intoopenmm:masterfrom
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This all looks good. Go ahead and merge if it's ready. |
This was referenced Feb 4, 2026
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Makes NNPOps no longer dependent on TorchANI, and removes parts meant to replace components of TorchANI. For posterity, we decided to do this because keeping the TorchANI dependency and updating it for newer TorchANI versions would be difficult, make NNPOps reliant on internal implementation details of TorchANI that could change in the future, and have unclear performance benefits.
Also:
ANISymmetryFunctionsthat does not depend on TorchANIdevtoolscudaMemcpyAsyncandcudaMemsetAsyncthat would be enqueued on the default CUDA stream even if a different stream was selected for the kernelscudaPointerGetAttributesdue to a change in behavior when passed host pointers in CUDA 11 and above that could lead to a race conditiongetNeighborPairscaused by passing a NumPy integer type to PyTorchI made some changes to get the CI to work on the latest version of PyTorch but did not try to update the
.github/workflows/self-hosted-gpu-test.yml; I don't know whether or not that's currently in use.