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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

update graph-building to support nonperiodic systems #21

Closed rkurchin closed 3 years ago

rkurchin commented 3 years ago

Converting over to using ASE's neighbor_list rather than the pymatgen version, which ends up much cleaner anyway.

rkurchin commented 3 years ago

@SeanXiaoyuSun presuming this CI passes, could you review this when you have a minute? I need it for testing the package on QM9...

codecov-io commented 3 years ago

Codecov Report

Merging #21 into master will decrease coverage by 1.25%. The diff coverage is 100.00%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #21      +/-   ##
==========================================
- Coverage   84.03%   82.77%   -1.26%     
==========================================
  Files           6        6              
  Lines         357      360       +3     
==========================================
- Hits          300      298       -2     
- Misses         57       62       +5
Impacted Files Coverage Δ
src/ChemistryFeaturization.jl 100.00% <ø> (ø)
src/atomfeat.jl 92.17% <100.00%> (ø)
src/pmg_graphs.jl 83.54% <100.00%> (-5.93%) :arrow_down:

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