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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

Set up Basic Documentation + fix a couple of minor issues #46

Closed thazhemadam closed 3 years ago

thazhemadam commented 3 years ago

Addresses #17 (or at least begins to).

Basic Documentation has been set up, and content from the wiki has been mostly migrated. Whatever seems missing from the wiki has most probably been left out because I felt it might be more useful to provide a working example that users can run and get a better understanding of things.

Commits 213931f and 582e864 fix a couple of minor things I noticed as well.

thazhemadam commented 3 years ago

Looks like I forgot to revert the change that caused a build error. I'll do that, and force push it. Sorry about that.

codecov-io commented 3 years ago

Codecov Report

Merging #46 (f259cb9) into master (cd90538) will increase coverage by 1.05%. The diff coverage is 66.66%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #46      +/-   ##
==========================================
+ Coverage   86.59%   87.65%   +1.05%     
==========================================
  Files           6        6              
  Lines         373      405      +32     
==========================================
+ Hits          323      355      +32     
  Misses         50       50
Impacted Files Coverage Δ
src/atomgraph.jl 65.59% <ø> (+4.61%) :arrow_up:
src/atomfeat.jl 92.80% <50.00%> (+0.62%) :arrow_up:
src/pmg_graphs.jl 96.51% <100.00%> (+0.26%) :arrow_up:
src/featurize.jl 100.00% <0.00%> (ø)
src/weave_fcns.jl 91.17% <0.00%> (+0.55%) :arrow_up:

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