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getNeighborPairs
compute the displacement vector
#61
Conversation
raimis
commented
Jul 7, 2022
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edited
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edited
- Compute the vector
- CPU
- Forward pass
- CUDA
- Forward pass
- Backward pass
- CPU
- Update tests
- Update documentation
@peastman can you review? |
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@davkovacs I have built a conda package from the latest commit (32eeae5).
Let me know if it works as you wished and I'll finish the PR. |
Would it work with PyTorch 1.12? We want to compile our models with torchscript to create the TorchForce object, but have some operations that can only be compiled with the latest PyTorch. |
At the moment, If you want PyTorch 1.12, you have to build from the source. |
I am going on holiday now, so I will not be able to test this thoroughly for the next couple of weeks. But will be one of the first things when I am back. |
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For CUDA, I write the backward pass explicitly. For CPU, the backward pass is implicit and relies on the autograd. So, two independent implementation of gradients agree. This should be enough to prove correctness. |
Ok, that makes sense. |
@davkovacs |