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materialsproject / emmet

Be a master builder of databases of material properties. Avoid the Kragle.
https://materialsproject.github.io/emmet/
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Refactor Taskdoc.orig_inputs.potcar and bug fix #1018

Closed esoteric-ephemera closed 1 month ago

esoteric-ephemera commented 1 month ago

As part of the effort in refining the TaskDoc scheme with @tsmathis, we're restricting the TaskDoc.orig_inputs.potcar field to be an emmet.core.tasks.Potcar object. The user can still input a serialized pymatgen Potcar object to TaskDoc.orig_inputs.potcar (no breaking changes), however the OrigInputs class will change this to the emmet-core Potcar representation.

Also a small bug fix for the builder potcar library caching (wrong kwarg).

munrojm commented 1 month ago

I am highly in favor of this. Will let @tsmathis handle merging.