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Emphasize where strain needs to be in inputs #673

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merged 1 commit into from
Nov 14, 2024
Merged

Emphasize where strain needs to be in inputs #673

merged 1 commit into from
Nov 14, 2024

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WardLT
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@WardLT WardLT commented Nov 13, 2024

Took me a long time to figure out why the strain was not being used when computing forces. Felt stupid afterwards, but also that it could be an easy mistake others would make.

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Emphasize where strain needs to be in inputs
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Took me a long time to figure out why the strain was not being used when computing forces. Felt stupid afterwards, but also that it could be an easy mistake others would make.
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WardLT commented Nov 13, 2024

For clarity, I was getting a RuntimeError: One of the differentiated Tensors appears to not have been used in the graph. Set allow_unused=True if this is the desired behavior. when using calc_stress=True for the Forces output module.

@jnsLs jnsLs merged commit 47cfa5e into atomistic-machine-learning:master Nov 14, 2024
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jnsLs commented Nov 14, 2024

Thank you for your contribution!

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