torchmd-net
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torchmd
Cell list Distance module does not support triclinic domains
Current implementation of the cell list will fail if the provided box vectors do not represent a rectangular domain: https://github.com/torchmd/torchmd-net/blob/e20876ff79fe952db25e5fc55cc051a919ef218f/torchmdnet/neighbors/neighbors_cuda_cell.cuh#L351-L354
Supporting triclinic requires modifying the cell traversal code: https://github.com/torchmd/torchmd-net/blob/e20876ff79fe952db25e5fc55cc051a919ef218f/torchmdnet/neighbors/neighbors_cuda_cell.cuh#L331-L332
similarly as how it is done here: https://github.com/openmm/openmm/blob/master/platforms/reference/src/SimTKReference/ReferenceNeighborList.cpp#L154-L183 This would probably make the current traversal much slower, so maybe it is a good idea to have different kernels for rectangular and triclinic.
