The underlying CFConv implementation supports PBC, but CFConvNeighbors just hardcodes the box vectors as null.
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impl->build(positions.data_ptr<float>(), nullptr); |
@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.