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Allow passing the box vectors in CFConvNeighbors #114

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RaulPPelaez opened this issue Oct 3, 2023 · 1 comment
Open

Allow passing the box vectors in CFConvNeighbors #114

RaulPPelaez opened this issue Oct 3, 2023 · 1 comment

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@RaulPPelaez
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The underlying CFConv implementation supports PBC, but CFConvNeighbors just hardcodes the box vectors as null.

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.

@raimis
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raimis commented Oct 9, 2023

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

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