search

FermiQC / Molecules.jl

Library that handles atom structures as XYZ files and properties derived from it.
MIT License
13 stars 10 forks source link

Added point group recognition #10

Closed sgoodlett closed 3 years ago

sgoodlett commented 3 years ago

Can recognize all point groups (except O and T because we don't have test cases for those yet) in test cases which samples all point groups. There are some inefficiencies as identifying a D100h group takes a very long time. I will look into that at some point and work it out.

codecov[bot] commented 3 years ago

Codecov Report

Merging #10 (08a5a94) into main (df522cc) will increase coverage by 6.63%. The diff coverage is 90.19%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main      #10      +/-   ##
==========================================
+ Coverage   79.31%   85.94%   +6.63%     
==========================================
  Files           8       10       +2     
  Lines         232      626     +394     
==========================================
+ Hits          184      538     +354     
- Misses         48       88      +40
Impacted Files Coverage Δ
src/Molecules.jl 100.00% <ø> (ø)
src/PointGroup/PointGroup.jl 100.00% <ø> (ø)
src/PointGroup/flowchart.jl 86.07% <86.07%> (ø)
src/PointGroup/symmetry_finding.jl 90.52% <90.52%> (ø)
src/PointGroup/moit.jl 100.00% <100.00%> (ø)
src/PointGroup/sea.jl 97.95% <100.00%> (+0.08%) :arrow_up:
src/Transformations.jl 100.00% <100.00%> (ø)

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update df522cc...08a5a94. Read the comment docs.