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Added bulk entry to DefectEntry #100

Merged
merged 5 commits into from
Feb 9, 2023
Merged

Added bulk entry to DefectEntry #100

merged 5 commits into from
Feb 9, 2023

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jmmshn
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@jmmshn jmmshn commented Feb 8, 2023

We usually want to take the difference between E[DEFECT] - E[BULK] if the simualation cell of the defect changes, we can still compute this difference.

We can use very strict task-level matching to make sure each DEFECT is matched with the exact right bulk. Then use the best DefectEntry to create the formation energy diagram.

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codecov bot commented Feb 9, 2023

Codecov Report

Base: 91.26% // Head: 91.11% // Decreases project coverage by -0.16% ⚠️

Coverage data is based on head (5f7db36) compared to base (a34fa19).
Patch coverage: 78.94% of modified lines in pull request are covered.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #100      +/-   ##
==========================================
- Coverage   91.26%   91.11%   -0.16%     
==========================================
  Files          11       11              
  Lines        1752     1767      +15     
  Branches      305      310       +5     
==========================================
+ Hits         1599     1610      +11     
- Misses         87       89       +2     
- Partials       66       68       +2     
Impacted Files Coverage Δ
pymatgen/analysis/defects/thermo.py 91.86% <78.94%> (-0.88%) ⬇️
pymatgen/analysis/defects/generators.py 95.54% <0.00%> (ø)

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@jmmshn jmmshn marked this pull request as ready for review February 9, 2023 01:57
@jmmshn jmmshn merged commit a6f2191 into main Feb 9, 2023
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