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Store failed calculations with a dedicated naming scheme #2151

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merged 24 commits into from
May 16, 2024

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@Andrew-S-Rosen Andrew-S-Rosen commented May 15, 2024

Summary of Changes

Closes #2016 by storing failed calculations in a renamed failed-quacc-... directory. The only user-facing change here is the tmp-quacc-12345 becomes failed-quacc-12345 upon failure.

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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 changed the title Clean terminate Store failed calculations with a dedicated name May 15, 2024
@Andrew-S-Rosen Andrew-S-Rosen changed the title Store failed calculations with a dedicated name Store failed calculations with a dedicated naming scheme May 15, 2024
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codecov bot commented May 15, 2024

Codecov Report

Attention: Patch coverage is 95.12195% with 2 lines in your changes are missing coverage. Please review.

Project coverage is 99.04%. Comparing base (7c9dba5) to head (4bb4302).

❗ Current head 4bb4302 differs from pull request most recent head 672ad6c. Consider uploading reports for the commit 672ad6c to get more accurate results

Files Patch % Lines
src/quacc/runners/ase.py 90.90% 2 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main    #2151      +/-   ##
==========================================
- Coverage   99.09%   99.04%   -0.06%     
==========================================
  Files          81       81              
  Lines        3319     3339      +20     
==========================================
+ Hits         3289     3307      +18     
- Misses         30       32       +2     

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@Andrew-S-Rosen Andrew-S-Rosen merged commit 6f1c19e into main May 16, 2024
16 of 17 checks passed
@Andrew-S-Rosen Andrew-S-Rosen deleted the clean_terminate branch May 16, 2024 01:42
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Rename the tmp-quacc folder to failed-quacc if a failure occurs
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