Add magnetic_moments field to `InputDoc`

materialsproject / emmet

Be a master builder of databases of material properties. Avoid the Kragle.

https://materialsproject.github.io/emmet/

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Add magnetic_moments field to `InputDoc` #945

Closed mattmcdermott closed 7 months ago

mattmcdermott commented 7 months ago

Added a magnetic_moments field to the InputDoc class.

This is instantiated from parameters["MAGMOM"].

This is a necessary change to support a common magnetic orderings workflow in atomate2. See discussion in the open PR: https://github.com/materialsproject/atomate2/pull/432

Tagging @utf

Contributor Checklist

[x] I have run the tests locally and they passed.
[x] I have added tests, or extended existing tests, to cover any new features or bugs fixed in this PR ^ (no tests needed here)

codecov-commenter commented 7 months ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 90.22%. Comparing base (7735bb1) to head (56250c5).

Additional details and impacted files

```diff @@ Coverage Diff @@ ## main #945 +/- ## ======================================= Coverage 90.22% 90.22% ======================================= Files 138 138 Lines 13159 13160 +1 ======================================= + Hits 11873 11874 +1 Misses 1286 1286 ```

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