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CP2K use calcs_reversed[0] instead of calcs_reversed[-1] to not reverse again #534

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merged 3 commits into from
Sep 27, 2023

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@janosh janosh commented Sep 27, 2023

Closes #533.

@janosh janosh marked this pull request as ready for review September 27, 2023 20:40
@janosh janosh enabled auto-merge September 27, 2023 20:40
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codecov bot commented Sep 27, 2023

Codecov Report

Merging #534 (4daec30) into main (ecf80af) will not change coverage.
Report is 3 commits behind head on main.
The diff coverage is 0.00%.

❗ Current head 4daec30 differs from pull request most recent head 7010032. Consider uploading reports for the commit 7010032 to get more accurate results

Additional details and impacted files
@@           Coverage Diff           @@
##             main     #534   +/-   ##
=======================================
  Coverage   75.26%   75.26%           
=======================================
  Files          74       74           
  Lines        6577     6577           
  Branches      953      953           
=======================================
  Hits         4950     4950           
  Misses       1327     1327           
  Partials      300      300           
Files Coverage Δ
src/atomate2/forcefields/jobs.py 92.43% <ø> (ø)
src/atomate2/forcefields/schemas.py 91.66% <ø> (ø)
src/atomate2/cp2k/schemas/task.py 82.72% <0.00%> (ø)

@janosh janosh merged commit 8c15179 into main Sep 27, 2023
@utf utf added the fix Bug fix PR label Sep 29, 2023
@janosh janosh deleted the fix-gh-533 branch October 18, 2023 17:50
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BUG: calcs_reversed in the cp2k TaskDocument schema is actually not in reverse order
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