Fix neighbourlist gradient calculation on CPU #91
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@sef43 is this ready for review? |
yes thanks |
raimis
approved these changes
Mar 8, 2023
peastman
approved these changes
Mar 8, 2023
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This aims to fix #84
Adding
distances.clone()(copying the existingdeltas.clone()) stops autograd complaining about the in-place operation when using pytorch==1.13.Also changed the
test_neighbor_gradtest so that it runs on CPU and GPU separately (so it can run on Github Actions CI) and compares the NNPOps gradients with reference gradients calculated using pytorch autograd.