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Add magnetic_moments field to InputDoc #945

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merged 1 commit into from
Feb 29, 2024

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mattmcdermott
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@mattmcdermott mattmcdermott commented Feb 24, 2024

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: materialsproject/atomate2#432

Tagging @utf

Contributor Checklist

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

@mattmcdermott mattmcdermott changed the title Add magnetic_moments to InputDoc Add magnetic_moments field to InputDoc Feb 24, 2024
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codecov-commenter commented Feb 24, 2024

Codecov Report

All modified and coverable lines are covered by tests ✅

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

Additional details and impacted files
@@           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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@munrojm munrojm merged commit 3e99348 into materialsproject:main Feb 29, 2024
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3 participants