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Increase robustness of MP settings #2123

Merged
merged 32 commits into from
May 12, 2024
Merged

Increase robustness of MP settings #2123

merged 32 commits into from
May 12, 2024

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Andrew-S-Rosen
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Summary of Changes

This PR overhauls how MP settings are implemented in quacc. Instead of importing from pymatgen, we now import directly from atomate2. This ensures that we are always operating with MP-compatible settings and is much more robust. This PR has a few breaking changes:

  • atomate2 is now a required dependency when using MP workflows
  • The Vasp calculator no longer takes pmg_input_set as a keyword argument
  • The MP-compatible jobs now use all the same settings as MP (i.e. LCHARG and LWAVE are as originally implemented) for the sake of consistency

Checklist

  • I have read the "Guidelines" section of the contributing guide. Don't lie! 😉
  • My PR is on a custom branch and is not named main.
  • I have added relevant, comprehensive unit tests.

Notes

  • Your PR will likely not be merged without proper and thorough tests.
  • If you are an external contributor, you will see a comment from @buildbot-princeton. This is solely for the maintainers.
  • When your code is ready for review, ping one of the active maintainers.

@Andrew-S-Rosen Andrew-S-Rosen enabled auto-merge (squash) May 12, 2024 21:15
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codecov bot commented May 12, 2024

Codecov Report

Attention: Patch coverage is 98.68421% with 1 lines in your changes are missing coverage. Please review.

Project coverage is 99.16%. Comparing base (34f851d) to head (55f32c5).

Files Patch % Lines
src/quacc/calculators/vasp/params.py 97.67% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #2123      +/-   ##
==========================================
+ Coverage   99.09%   99.16%   +0.06%     
==========================================
  Files          81       81              
  Lines        3323     3340      +17     
==========================================
+ Hits         3293     3312      +19     
+ Misses         30       28       -2     

☔ View full report in Codecov by Sentry.
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@Andrew-S-Rosen Andrew-S-Rosen merged commit 1424e3f into main May 12, 2024
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@Andrew-S-Rosen Andrew-S-Rosen deleted the mpupdate branch May 12, 2024 21:21
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