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Add support for PySCF#156

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awvwgk merged 1 commit intodftd4:mainfrom
awvwgk:pyscf
May 1, 2022
Merged

Add support for PySCF#156
awvwgk merged 1 commit intodftd4:mainfrom
awvwgk:pyscf

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@awvwgk awvwgk commented May 1, 2022

@awvwgk awvwgk added the Python Affects the Python side of this project label May 1, 2022
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codecov bot commented May 1, 2022

Codecov Report

Merging #156 (56f989b) into main (7eae7fb) will increase coverage by 1.08%.
The diff coverage is 88.23%.

@@            Coverage Diff             @@
##             main     #156      +/-   ##
==========================================
+ Coverage   59.04%   60.12%   +1.08%     
==========================================
  Files          42       44       +2     
  Lines        3013     3130     +117     
  Branches     1019     1019              
==========================================
+ Hits         1779     1882     +103     
- Misses        653      667      +14     
  Partials      581      581              
Impacted Files Coverage Δ
python/dftd4/pyscf.py 86.04% <86.04%> (ø)
python/dftd4/test_pyscf.py 93.54% <93.54%> (ø)
python/dftd4/interface.py 96.87% <100.00%> (ø)

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lgtm-com bot commented May 1, 2022

This pull request introduces 1 alert when merging b48fdf9 into 7eae7fb - view on LGTM.com

new alerts:

  • 1 for Unused import

@awvwgk awvwgk force-pushed the pyscf branch 3 times, most recently from 35bc104 to 29ec52a Compare May 1, 2022 11:07
@awvwgk awvwgk marked this pull request as ready for review May 1, 2022 11:14
@awvwgk awvwgk merged commit 5deac3d into dftd4:main May 1, 2022
@awvwgk awvwgk deleted the pyscf branch May 1, 2022 11:25
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Provide native support for pyscf

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