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Kumagai EFNV correction #83

Merged
merged 6 commits into from
Dec 30, 2022
Merged

Kumagai EFNV correction #83

merged 6 commits into from
Dec 30, 2022

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jmmshn
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@jmmshn jmmshn commented Dec 29, 2022

Added Kumagain/Oba EFNV correction using pydefect

  • Refactored the way correction results are handled to allow different correction schemes.

Addresses #47

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codecov bot commented Dec 29, 2022

Codecov Report

Base: 91.00% // Head: 91.10% // Increases project coverage by +0.09% 🎉

Coverage data is based on head (368476c) compared to base (37ec7d8).
Patch coverage: 95.91% of modified lines in pull request are covered.

Additional details and impacted files
@@            Coverage Diff             @@
##             main      #83      +/-   ##
==========================================
+ Coverage   91.00%   91.10%   +0.09%     
==========================================
  Files          10       11       +1     
  Lines        1624     1663      +39     
  Branches      276      280       +4     
==========================================
+ Hits         1478     1515      +37     
- Misses         82       84       +2     
  Partials       64       64              
Impacted Files Coverage Δ
pymatgen/analysis/defects/corrections/kumagai.py 94.59% <94.59%> (ø)
pymatgen/analysis/defects/corrections/freysoldt.py 86.00% <100.00%> (-0.19%) ⬇️
pymatgen/analysis/defects/thermo.py 92.30% <100.00%> (-0.04%) ⬇️
pymatgen/analysis/defects/utils.py 91.75% <100.00%> (+0.11%) ⬆️

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@jmmshn jmmshn merged commit 72ec88a into main Dec 30, 2022
@jmmshn jmmshn deleted the kumaga branch March 27, 2023 21:10
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