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Refactor runners into classes #2020

Merged
merged 72 commits into from
Jun 11, 2024
Merged

Refactor runners into classes #2020

merged 72 commits into from
Jun 11, 2024

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Andrew-S-Rosen
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@Andrew-S-Rosen Andrew-S-Rosen commented Apr 21, 2024

Summary of Changes

Partially addresses #1833. This should not affect anything user-facing, although it does close #2230.

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.

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codecov bot commented Apr 21, 2024

Codecov Report

Attention: Patch coverage is 96.13260% with 7 lines in your changes missing coverage. Please review.

Project coverage is 99.02%. Comparing base (ebd32d6) to head (4b70938).

Current head 4b70938 differs from pull request most recent head 81713e5

Please upload reports for the commit 81713e5 to get more accurate results.

Files Patch % Lines
src/quacc/runners/ase.py 92.68% 6 Missing ⚠️
src/quacc/runners/thermo.py 96.55% 1 Missing ⚠️
Additional details and impacted files
@@           Coverage Diff           @@
##             main    #2020   +/-   ##
=======================================
  Coverage   99.02%   99.02%           
=======================================
  Files          81       81           
  Lines        3369     3374    +5     
=======================================
+ Hits         3336     3341    +5     
  Misses         33       33           

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@Andrew-S-Rosen Andrew-S-Rosen merged commit 5122a93 into main Jun 11, 2024
16 of 17 checks passed
@Andrew-S-Rosen Andrew-S-Rosen deleted the refactor_runners branch June 11, 2024 22:48
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housekeeping Things to tidy up that are otherwise kind of boring
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Successfully merging this pull request may close these issues.

Atoms object can have a stray calculator attached between runs
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