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Chemellia / ChemistryFeaturization.jl

Interface package for featurizing atomic structures
https://chemistryfeaturization.chemellia.org/dev/
MIT License
41 stars 14 forks source link

modulify #80

Closed rkurchin closed 3 years ago

rkurchin commented 3 years ago

Actually organizing things into modules, which has helped us realize some other streamlining things that will make the package overall better! :)

In particular, main change apart from "modulification" is to "merge" the AtomGraph and WeaveMol types and make the encoded_features field more generic.

codecov-commenter commented 3 years ago

Codecov Report

Merging #80 (9f8087f) into main (9ab55f1) will increase coverage by 3.90%. The diff coverage is 50.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main      #80      +/-   ##
==========================================
+ Coverage   76.66%   80.57%   +3.90%     
==========================================
  Files           8       11       +3     
  Lines         330      314      -16     
==========================================
  Hits          253      253              
+ Misses         77       61      -16
Impacted Files Coverage Δ
src/ChemistryFeaturization.jl 0.00% <0.00%> (ø)
src/atoms/atomgraph.jl 60.75% <ø> (ø)
src/features/features.jl 0.00% <0.00%> (ø)
src/features/speciesfeature.jl 0.00% <ø> (ø)
src/featurizations/featurizations.jl 0.00% <0.00%> (ø)
src/featurizations/weavefeaturization.jl 0.00% <ø> (ø)
src/features/elementfeature.jl 82.35% <75.00%> (+1.79%) :arrow_up:
src/codecs/OneHotOneCold.jl 100.00% <100.00%> (ø)
src/featurizations/graphnodefeaturization.jl 92.00% <100.00%> (ø)
... and 2 more

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