davpoolechem / JuliaChem.jl

A research-grade quantum chemistry program written in Julia
MIT License
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Dipole Moments #29

Closed davpoolechem closed 3 years ago

davpoolechem commented 3 years ago

Add computation of dipole moments to the code.

codecov-io commented 3 years ago

Codecov Report

Merging #29 into development will decrease coverage by 14.47%. The diff coverage is 30.42%.

Impacted file tree graph

@@               Coverage Diff                @@
##           development      #29       +/-   ##
================================================
- Coverage        77.94%   63.47%   -14.48%     
================================================
  Files               13       15        +2     
  Lines              798     1117      +319     
================================================
+ Hits               622      709       +87     
- Misses             176      408      +232     
Impacted Files Coverage Δ
src/rhf/energy/EnergyHelpers.jl 83.73% <ø> (ø)
src/rhf/gradient/GradHelpers.jl 0.00% <0.00%> (ø)
src/rhf/gradient/Gradient.jl 2.38% <2.38%> (ø)
src/properties/PropHelpers.jl 75.51% <75.51%> (ø)
src/rhf/energy/Energy.jl 94.11% <94.11%> (ø)
src/rhf/energy/SCF.jl 76.15% <94.11%> (ø)
src/properties/JCProperties.jl 96.77% <96.77%> (+96.77%) :arrow_up:
src/basis/BasisHelpers.jl 100.00% <100.00%> (ø)
src/basis/JCBasis.jl 100.00% <100.00%> (ø)
src/io/JCInput.jl 100.00% <100.00%> (ø)
... and 6 more