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fixed freysoldt plotting #116

Merged
merged 3 commits into from
Apr 5, 2023
Merged

fixed freysoldt plotting #116

merged 3 commits into from
Apr 5, 2023

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jmmshn
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@jmmshn jmmshn commented Apr 5, 2023

  • Due to the previous fix on the sign of the Freysoldt correction, the plotting was shifted in the wrong direction.
  • All of the shifts have been removed in the plotting function to match the output of running Freysoldt correction with C=0. This makes checking and debugging easier.

@jmmshn jmmshn marked this pull request as ready for review April 5, 2023 17:44
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codecov bot commented Apr 5, 2023

Codecov Report

Patch coverage: 100.00% and project coverage change: +0.21 🎉

Comparison is base (51ff48f) 91.68% compared to head (c3a9eb0) 91.90%.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #116      +/-   ##
==========================================
+ Coverage   91.68%   91.90%   +0.21%     
==========================================
  Files          11       11              
  Lines        1804     1803       -1     
  Branches      321      318       -3     
==========================================
+ Hits         1654     1657       +3     
+ Misses         83       81       -2     
+ Partials       67       65       -2     
Impacted Files Coverage Δ
pymatgen/analysis/defects/generators.py 98.24% <ø> (+2.24%) ⬆️
pymatgen/analysis/defects/corrections/freysoldt.py 88.60% <100.00%> (+0.22%) ⬆️

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@jmmshn jmmshn merged commit fec83bb into main Apr 5, 2023
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