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Complete rework of how SRH is calculated #73

Merged
merged 8 commits into from
Dec 20, 2022
Merged

Complete rework of how SRH is calculated #73

merged 8 commits into from
Dec 20, 2022

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jmmshn
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@jmmshn jmmshn commented Dec 20, 2022

The WSWQ is only associated with the initial state so that should just be included as an optional attr.
Then you can call a function on the initial and defect HarmonicDefect objects to compute the SRH coefficient.

Now you can parse an additional folder that contains WSWQ.i files which will allow electron-phonon matrix elements to be calculated for the initial state.

@jmmshn jmmshn changed the title updated notebooks Complete rework of how SRH is calculated Dec 20, 2022
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codecov bot commented Dec 20, 2022

Codecov Report

Base: 90.57% // Head: 88.97% // Decreases project coverage by -1.59% ⚠️

Coverage data is based on head (115a8a6) compared to base (3f0782a).
Patch coverage: 56.00% of modified lines in pull request are covered.

❗ Current head 115a8a6 differs from pull request most recent head 32dd868. Consider uploading reports for the commit 32dd868 to get more accurate results

Additional details and impacted files
@@            Coverage Diff             @@
##             main      #73      +/-   ##
==========================================
- Coverage   90.57%   88.97%   -1.60%     
==========================================
  Files          10       10              
  Lines        1454     1470      +16     
  Branches      233      234       +1     
==========================================
- Hits         1317     1308       -9     
- Misses         78      104      +26     
+ Partials       59       58       -1     
Impacted Files Coverage Δ
pymatgen/analysis/defects/ccd.py 73.01% <56.00%> (-10.71%) ⬇️
pymatgen/analysis/defects/utils.py 89.95% <0.00%> (-0.84%) ⬇️
pymatgen/analysis/defects/thermo.py 92.36% <0.00%> (-0.04%) ⬇️

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@jmmshn jmmshn merged commit e3a01ea into main Dec 20, 2022
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