compute bond angle cosines inside ALIGNNAtomWise.forward to ensure al…#114
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bdecost wants to merge 4 commits intodevelop_2023from
Open
compute bond angle cosines inside ALIGNNAtomWise.forward to ensure al…#114bdecost wants to merge 4 commits intodevelop_2023from
bdecost wants to merge 4 commits intodevelop_2023from
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…l interactions are included in the autograd trace.
…l interactions are included in the autograd trace.
Merge branch 'angle-forces' of github.com:usnistgov/alignn into angle-forces
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Hi @bdecost Currently, I am testing the on the fly line graph option. We can make it as default soon if it works out. |
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this PR addresses autograd forces in ALIGNNAtomWise, in light of discussion at #113