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BUGFIX auto_lreal #297

Merged
merged 9 commits into from
Apr 5, 2023
Merged

BUGFIX auto_lreal #297

merged 9 commits into from
Apr 5, 2023

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jmmshn
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@jmmshn jmmshn commented Apr 3, 2023

  • Current implementation returns None in some cases. This can result in LREAL=None in the INCAR
  • Also added a new keyword for copy_vasp_outputs to allow force kwarg to be activated in copy_files.

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codecov bot commented Apr 3, 2023

Codecov Report

Merging #297 (14617e2) into main (c6bd6d6) will decrease coverage by 0.15%.
The diff coverage is 0.00%.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #297      +/-   ##
==========================================
- Coverage   65.90%   65.75%   -0.15%     
==========================================
  Files          73       73              
  Lines        7044     7043       -1     
  Branches      898      897       -1     
==========================================
- Hits         4642     4631      -11     
- Misses       2138     2149      +11     
+ Partials      264      263       -1     
Impacted Files Coverage Δ
src/atomate2/vasp/files.py 92.85% <ø> (ø)
src/atomate2/vasp/sets/base.py 67.74% <0.00%> (+0.18%) ⬆️

... and 1 file with indirect coverage changes

@utf
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utf commented Apr 5, 2023

Thanks!

@utf utf merged commit 4a9dc11 into materialsproject:main Apr 5, 2023
@utf utf added the fix Bug fix PR label Sep 1, 2023
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2 participants