MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
27 stars 21 forks source link

Excitation energies #395

Closed Gabrielgerez closed 1 year ago

Gabrielgerez commented 2 years ago

Draft pull request for the excitation energies part of the project

codecov[bot] commented 2 years ago

Codecov Report

Merging #395 (1c0d647) into master (7f79626) will increase coverage by 0.14%. The diff coverage is 84.84%.

:exclamation: Current head 1c0d647 differs from pull request most recent head db0720c. Consider uploading reports for the commit db0720c to get more accurate results

@@            Coverage Diff             @@
##           master     #395      +/-   ##
==========================================
+ Coverage   68.37%   68.52%   +0.14%     
==========================================
  Files         183      179       -4     
  Lines       15450    14213    -1237     
==========================================
- Hits        10564     9739     -825     
+ Misses       4886     4474     -412     
Impacted Files Coverage Δ
pilot/mrchem.cpp 0.00% <ø> (ø)
src/analyticfunctions/CUBEfunction.cpp 0.00% <ø> (ø)
src/analyticfunctions/HydrogenFunction.cpp 61.34% <ø> (ø)
src/analyticfunctions/HydrogenFunction.h 66.66% <ø> (ø)
src/analyticfunctions/NuclearFunction.cpp 100.00% <ø> (ø)
src/analyticfunctions/NuclearFunction.h 100.00% <ø> (ø)
src/analyticfunctions/NuclearGradientFunction.cpp 97.36% <ø> (ø)
src/analyticfunctions/NuclearGradientFunction.h 100.00% <ø> (ø)
src/chemistry/Element.h 100.00% <ø> (ø)
src/chemistry/Molecule.cpp 66.91% <ø> (ø)
... and 254 more

Help us with your feedback. Take ten seconds to tell us how you rate us. Have a feature suggestion? Share it here.

robertodr commented 2 years ago

You should split the update of the year into another PR.

Gabrielgerez commented 1 year ago

Closed, moved to #437