FermiQC / Molecules.jl

Library that handles atom structures as XYZ files and properties derived from it.
MIT License
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Molecules now has `Molecules`s #21

Closed gustavojra closed 2 years ago

gustavojra commented 2 years ago

A Molecule object is implemented. It contains basic electronic information: charge and multiplicity

The alias Molecule = Vector{Atom} has been removed.

codecov[bot] commented 2 years ago

Codecov Report

Merging #21 (c930a83) into main (1274b54) will increase coverage by 2.33%. The diff coverage is 79.16%.

@@            Coverage Diff             @@
##             main      #21      +/-   ##
==========================================
+ Coverage   88.35%   90.69%   +2.33%     
==========================================
  Files          16       16              
  Lines        1322     1332      +10     
==========================================
+ Hits         1168     1208      +40     
+ Misses        154      124      -30     
Impacted Files Coverage Δ
src/Misc.jl 0.00% <0.00%> (ø)
src/Molecules.jl 100.00% <100.00%> (ø)
src/Parse.jl 95.91% <100.00%> (+7.82%) :arrow_up:
src/Properties.jl 100.00% <100.00%> (+29.62%) :arrow_up:
src/Symmetry/flowchart.jl 86.07% <100.00%> (ø)
src/Symmetry/sea.jl 98.00% <100.00%> (ø)
src/Symmetry/symmetry_finding.jl 90.55% <100.00%> (ø)
src/Transformations.jl 100.00% <100.00%> (ø)

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sgoodlett commented 2 years ago

Write more tests! Not one step back in Codecov!

Other than that, everything looks good.

gustavojra commented 2 years ago

bruh