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Don't call a subprocess with VASP custodian #1850

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merged 12 commits into from
Mar 12, 2024
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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 VASP.

FYI: @zulissimeta, I had to revert this PR due to issues with concurrent calculations in certain workflow engines. Once we solve the upstream issue in Custodian, I can re-merge this PR.

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  • My PR is on a custom branch and is not named main.
  • I have added relevant, comprehensive unit tests.

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@Andrew-S-Rosen Andrew-S-Rosen marked this pull request as draft March 6, 2024 18:02
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codecov bot commented Mar 6, 2024

Codecov Report

Attention: Patch coverage is 90.90909% with 1 lines in your changes are missing coverage. Please review.

Project coverage is 99.37%. Comparing base (d95086e) to head (f69d709).
Report is 1 commits behind head on main.

❗ Current head f69d709 differs from pull request most recent head e3e9936. Consider uploading reports for the commit e3e9936 to get more accurate results

Files Patch % Lines
src/quacc/calculators/vasp/vasp.py 90.90% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #1850      +/-   ##
==========================================
- Coverage   99.40%   99.37%   -0.04%     
==========================================
  Files          81       81              
  Lines        3190     3181       -9     
==========================================
- Hits         3171     3161      -10     
- Misses         19       20       +1     

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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 62bed57 into main Mar 12, 2024
17 of 18 checks passed
@Andrew-S-Rosen Andrew-S-Rosen deleted the vaspcustodian branch March 12, 2024 19:20
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