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openmm / NNPOps

High-performance operations for neural network potentials
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Allow passing the box vectors in CFConvNeighbors #114

Open RaulPPelaez opened 9 months ago

RaulPPelaez commented 9 months ago

The underlying CFConv implementation supports PBC, but CFConvNeighbors just hardcodes the box vectors as null. https://github.com/openmm/NNPOps/blob/d15cb9196e283b6b55f88a93d85232458f64fa18/src/pytorch/CFConvNeighbors.cpp#L74 @raimis I believe you wrote this, do you remember why it was decided not to include the box vectors here? I am trying to add PBC to TorchMD-Net and stumbled upon this while trying to port the optimized GN there, which uses NNPOps components.

raimis commented 9 months ago

Because I didn't need PBC, so I cut some corners.