MRChemSoft / mrchem

MultiResolution Chemistry
GNU Lesser General Public License v3.0
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add reaction energy to GroundStateSolver printout #423

Closed Gabrielgerez closed 2 years ago

stigrj commented 2 years ago

Hmm, what's up with the failing tests?

Gabrielgerez commented 2 years ago

Hmm, what's up with the failing tests?

Whatever this might be?

terminate called after throwing an instance of 'std::length_error'
  what():  basic_string::_M_create
stigrj commented 2 years ago

I get the same errors locally. Investigating :mag_right:

codecov[bot] commented 2 years ago

Codecov Report

Merging #423 (255d5ed) into master (7f79626) will increase coverage by 0.02%. The diff coverage is 84.00%.

@@            Coverage Diff             @@
##           master     #423      +/-   ##
==========================================
+ Coverage   68.37%   68.40%   +0.02%     
==========================================
  Files         183      183              
  Lines       15450    15477      +27     
==========================================
+ Hits        10564    10587      +23     
- Misses       4886     4890       +4     
Impacted Files Coverage Δ
src/scf_solver/GroundStateSolver.cpp 88.84% <81.81%> (-0.71%) :arrow_down:
src/properties/SCFEnergy.h 100.00% <100.00%> (ø)
src/scf_solver/SCFSolver.cpp 95.20% <100.00%> (ø)

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