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
21 stars 7 forks source link

Box analytical #35

Closed gayverjr closed 2 years ago

gayverjr commented 2 years ago

New features:

codecov[bot] commented 2 years ago

Codecov Report

Merging #35 (1242e0f) into main (b481c88) will decrease coverage by 1.21%. The diff coverage is 71.93%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main      #35      +/-   ##
==========================================
- Coverage   80.84%   79.63%   -1.22%     
==========================================
  Files          30       34       +4     
  Lines        2637     2887     +250     
==========================================
+ Hits         2132     2299     +167     
- Misses        505      588      +83     
Impacted Files Coverage Δ
opencap/include/Shell.h 100.00% <ø> (ø)
opencap/src/keywords.cpp 100.00% <ø> (ø)
opencap/src/CAP.cpp 32.38% <12.24%> (-1.97%) :arrow_down:
opencap/src/AOCAP.cpp 75.67% <66.21%> (-16.00%) :arrow_down:
opencap/src/boxcap.cpp 77.77% <77.77%> (ø)
pyopencap/analysis/CAPTrajectory.py 88.86% <90.76%> (+0.39%) :arrow_up:
opencap/src/cap_types.cpp 97.95% <97.95%> (ø)
opencap/include/AOCAP.h 100.00% <100.00%> (ø)
opencap/include/cap_types.h 100.00% <100.00%> (ø)
opencap/src/molcas_interface.cpp 94.71% <100.00%> (-0.11%) :arrow_down:
... and 2 more

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gayverjr commented 2 years ago

Closes #34 #24 #25