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gayverjr / opencap

An open source program for the description of metastable electronic states in molecules.
https://gayverjropencap.readthedocs.io/en/latest/index.html
MIT License
19 stars 7 forks source link

1.2.5 #46

Closed gayverjr closed 2 years ago

gayverjr commented 2 years ago

Pull request for 1.2.5 update.

codecov[bot] commented 2 years ago

Codecov Report

Merging #46 (a734902) into main (3389585) will decrease coverage by 1.19%. The diff coverage is 29.72%.

@@            Coverage Diff             @@
##             main      #46      +/-   ##
==========================================
- Coverage   80.05%   78.86%   -1.20%     
==========================================
  Files          35       35              
  Lines        3104     3170      +66     
==========================================
+ Hits         2485     2500      +15     
- Misses        619      670      +51
Impacted Files Coverage Δ
opencap/include/AOCAP.h 100.00% <ø> (ø)
opencap/include/BasisSet.h 100.00% <ø> (ø)
opencap/src/CAP.cpp 30.64% <0.00%> (-1.20%) :arrow_down:
opencap/src/System.cpp 47.56% <0.00%> (-0.52%) :arrow_down:
opencap/src/gto_ordering.cpp 64.25% <0.00%> (-9.30%) :arrow_down:
opencap/src/keywords.cpp 100.00% <ø> (ø)
opencap/src/AOCAP.cpp 76.15% <100.00%> (+0.48%) :arrow_up:
opencap/src/BasisSet.cpp 96.77% <100.00%> (+0.03%) :arrow_up:
opencap/src/boxcap.cpp 77.95% <100.00%> (+0.17%) :arrow_up:
pyopencap/analysis/ColumbusParser.py 96.17% <100.00%> (+0.22%) :arrow_up:

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