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Adapt potential lightning module to include optional site wise #127

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shyuep merged 4 commits into materialsvirtuallab:main from lbluque:main

Aug 8, 2023

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lbluque commented Aug 8, 2023

Similar to #125 in the PotentialLightningModule

added an explicit calc_site_wise kwarg in Potential to match other predictions.
the returned dictionary now has more entries, I don't think that should break backwards compat but let me know.
calculation of site-wise is inferred based on whether site_wise_weight is passed. The same could be done for stress.

Please let me know any suggestions

lbluque added 4 commits

August 8, 2023 14:37


          ENH: explicit calc_site_wise kwarg in PES

0986fe5


          ENH: allow potentials with site wise in lightning module

9cfe738


          STY: lint

86c4c9b


          STY: make mypy happy

a4aae21

shyuep merged commit a44a834 into materialsvirtuallab:main

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