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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

Bug fixes, effective Hamiltonian fix, and better handling of densities #33

Closed gayverjr closed 3 years ago

gayverjr commented 3 years ago

This should close the following issues:

29, #30 , #31 , #32

A test still needs to be written for #32

codecov[bot] commented 3 years ago

Codecov Report

Merging #33 (6246988) into main (22a7e58) will decrease coverage by 0.90%. The diff coverage is 68.58%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main      #33      +/-   ##
==========================================
- Coverage   81.75%   80.84%   -0.91%     
==========================================
  Files          30       30              
  Lines        2499     2637     +138     
==========================================
+ Hits         2043     2132      +89     
- Misses        456      505      +49
Impacted Files Coverage Δ
opencap/src/gto_ordering.cpp 73.55% <0.00%> (-3.51%) :arrow_down:
opencap/src/CAP.cpp 34.34% <26.41%> (-4.17%) :arrow_down:
pyopencap/analysis/CAPTrajectory.py 88.47% <90.19%> (+0.09%) :arrow_up:
opencap/src/molcas_interface.cpp 94.82% <92.15%> (-0.60%) :arrow_down:
opencap/src/AOCAP.cpp 91.66% <95.00%> (+1.31%) :arrow_up:
opencap/src/qchem_interface.cpp 91.86% <100.00%> (+0.04%) :arrow_up:
opencap/include/opencap_exception.h 66.66% <0.00%> (+66.66%) :arrow_up:

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