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dftd3 / simple-dftd3

reimplementation of the DFT-D3 program
https://dftd3.readthedocs.io
GNU Lesser General Public License v3.0
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Add PySCF B3LYP variant names and DM21 functionals #42

Closed awvwgk closed 1 year ago

awvwgk commented 1 year ago
codecov[bot] commented 1 year ago

Codecov Report

Merging #42 (c7628bd) into main (dd59132) will increase coverage by 0.06%. The diff coverage is 100.00%.

@@            Coverage Diff             @@
##             main      #42      +/-   ##
==========================================
+ Coverage   50.35%   50.42%   +0.06%     
==========================================
  Files          34       34              
  Lines        3753     3758       +5     
  Branches     1595     1595              
==========================================
+ Hits         1890     1895       +5     
  Misses       1192     1192              
  Partials      671      671
Impacted Files Coverage Δ
test/unit/test_param.f90 48.41% <ø> (ø)
src/dftd3/param.f90 94.11% <100.00%> (+0.07%) :arrow_up:

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