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Enforce magmom precedence in INCAR creation #506

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merged 4 commits into from
Sep 4, 2023

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mattmcdermott
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@mattmcdermott mattmcdermott commented Sep 2, 2023

Summary

TODO (if any)

  • Code is in the standard Python style.
    The easiest way to handle this is to run the following in the correct sequence on
    your local machine. Start with running black on your new code. This will
    automatically reformat your code to PEP8 conventions and removes most issues. Then run
    ruff.
  • Docstrings have been added in the Numpy docstring format.
    Run ruff on your code.
  • Type annotations are highly encouraged. Run mypy to
    type check your code.
  • Tests have been added for any new functionality or bug fixes.
  • All linting and tests pass.

fixes problem where job config dict was overriding magmoms before those defined in the structure
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codecov bot commented Sep 2, 2023

Codecov Report

Merging #506 (53f8584) into main (0978f5d) will decrease coverage by 0.08%.
The diff coverage is n/a.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #506      +/-   ##
==========================================
- Coverage   75.11%   75.03%   -0.08%     
==========================================
  Files          74       74              
  Lines        6570     6570              
  Branches      952      952              
==========================================
- Hits         4935     4930       -5     
- Misses       1330     1340      +10     
+ Partials      305      300       -5     
Files Changed Coverage Δ
src/atomate2/vasp/sets/base.py 71.05% <ø> (+1.57%) ⬆️

... and 1 file with indirect coverage changes

@utf
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utf commented Sep 4, 2023

Great, thanks!

@utf utf added the fix Bug fix PR label Sep 4, 2023
@utf utf merged commit f8cfd03 into materialsproject:main Sep 4, 2023
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@mattmcdermott mattmcdermott mentioned this pull request Sep 4, 2023
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2 participants