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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

graph building and file I/O with Xtals.jl #112

Closed rkurchin closed 3 years ago

rkurchin commented 3 years ago

Prerequisite for #10 but won't resolve it on its own. Will also help #111 go more smoothly.

Need to actually implement the neighbor list function, which will be the most intensive part of this. Not really started yet, but I have a clear picture of how it will go and it's sketched out in some comments...

codecov-commenter commented 3 years ago

Codecov Report

Merging #112 (8b6d05e) into main (4565893) will increase coverage by 0.44%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##             main     #112      +/-   ##
==========================================
+ Coverage   86.97%   87.42%   +0.44%     
==========================================
  Files          17       17              
  Lines         476      493      +17     
==========================================
+ Hits          414      431      +17     
  Misses         62       62
Impacted Files Coverage Δ
src/atoms/atomgraph.jl 77.27% <100.00%> (+1.08%) :arrow_up:
src/utils/graph_building.jl 98.36% <100.00%> (+0.48%) :arrow_up:

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