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Actinide Update#229

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marvinfriede merged 3 commits intodftd4:mainfrom
marvinfriede:actinide-fix
Dec 22, 2023
Merged

Actinide Update#229
marvinfriede merged 3 commits intodftd4:mainfrom
marvinfriede:actinide-fix

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@marvinfriede
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  • add "refcn" (D3 CN) values for calculation of number of Gaussian weights
  • update reference values in tests to include EEQ parameter update
  • add .EDISP and dftd4.txt files to .gitignore

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codecov bot commented Dec 21, 2023

Codecov Report

Attention: 2 lines in your changes are missing coverage. Please review.

Comparison is base (edc2205) 41.08% compared to head (50b90ce) 41.06%.

Files Patch % Lines
test/unit/test_dftd4.f90 0.00% 0 Missing and 2 partials ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##             main     #229      +/-   ##
==========================================
- Coverage   41.08%   41.06%   -0.03%     
==========================================
  Files          33       33              
  Lines        2918     2920       +2     
  Branches     1316     1318       +2     
==========================================
  Hits         1199     1199              
  Misses       1013     1013              
- Partials      706      708       +2     

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@marvinfriede marvinfriede added the bug Something isn't working label Dec 21, 2023
@lukaswittmann
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Looks good to me! Thanks!

@marvinfriede marvinfriede merged commit 1ae8c6f into dftd4:main Dec 22, 2023
@marvinfriede marvinfriede deleted the actinide-fix branch December 22, 2023 08:14
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2 participants