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Don't call a subprocess with Q-Chem Custodian #1851

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merged 15 commits into from
Mar 12, 2024

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Andrew-S-Rosen
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@Andrew-S-Rosen Andrew-S-Rosen commented Mar 6, 2024

Summary of Changes

Call Custodian directly rather than via a subprocess for Q-Chem.

Requires:

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 marked this pull request as draft March 6, 2024 18:40
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codecov bot commented Mar 6, 2024

Codecov Report

Attention: Patch coverage is 50.00000% with 1 lines in your changes are missing coverage. Please review.

Project coverage is 99.39%. Comparing base (d95086e) to head (02f124e).
Report is 1 commits behind head on main.

❗ Current head 02f124e differs from pull request most recent head 916df9d. Consider uploading reports for the commit 916df9d to get more accurate results

Files Patch % Lines
src/quacc/calculators/qchem/qchem.py 50.00% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1851      +/-   ##
==========================================
- Coverage   99.40%   99.39%   -0.01%     
==========================================
  Files          81       81              
  Lines        3190     3166      -24     
==========================================
- Hits         3171     3147      -24     
  Misses         19       19              

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@Andrew-S-Rosen Andrew-S-Rosen marked this pull request as ready for review March 12, 2024 19:15
@Andrew-S-Rosen Andrew-S-Rosen merged commit ce61d8a into main Mar 12, 2024
17 of 18 checks passed
@Andrew-S-Rosen Andrew-S-Rosen deleted the Andrew-S-Rosen-patch-2 branch March 12, 2024 19:20
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