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davpoolechem / JuliaChem.jl

A research-grade quantum chemistry program written in Julia
MIT License
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d shell support #14

Closed davpoolechem closed 4 years ago

davpoolechem commented 4 years ago

Added support for computations that use basis sets with d shells (to an extent). Pople basis sets are confirmed to work, and tests have been updated to use d shells.

Note that basis sets that use spherical harmonics are still not yet supported.

codecov-commenter commented 4 years ago

Codecov Report

Merging #14 into development will increase coverage by 4.50%. The diff coverage is 90.47%.

Impacted file tree graph

@@               Coverage Diff               @@
##           development      #14      +/-   ##
===============================================
+ Coverage        66.66%   71.17%   +4.50%     
===============================================
  Files               11       11              
  Lines              735      732       -3     
===============================================
+ Hits               490      521      +31     
+ Misses             245      211      -34
Impacted Files Coverage Δ
src/molecule/JCMolecule.jl 100.00% <ø> (+100.00%) :arrow_up:
src/rhf/JCRHF.jl 90.47% <ø> (ø)
src/basis/JCBasis.jl 73.07% <50.00%> (+3.45%) :arrow_up:
src/rhf/RHFSCF.jl 80.45% <95.00%> (+0.94%) :arrow_up:
src/rhf/RHFHelpers.jl 90.67% <100.00%> (+0.09%) :arrow_up:
src/molecule/MoleculeAnalysis.jl 19.23% <0.00%> (+19.23%) :arrow_up: