NNPOps icon indicating copy to clipboard operation
NNPOps copied to clipboard

Allow passing the box vectors in CFConvNeighbors

Open RaulPPelaez opened this issue 1 year ago • 1 comments

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.

RaulPPelaez avatar Oct 03 '23 11:10 RaulPPelaez

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

raimis avatar Oct 09 '23 08:10 raimis