Make neighbor list building for graphs consistent

Chemellia / ChemistryFeaturization.jl

Interface package for featurizing atomic structures

https://chemistryfeaturization.chemellia.org/dev/

MIT License

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Make neighbor list building for graphs consistent #20

Closed rkurchin closed 3 years ago

rkurchin commented 3 years ago

Currently the pymatgen version borks if you pass it a nonperiodic structure (e.g. molecule)...I think switching over to the ASE version may work better, then we can just feed that into the weight-calculating function. Probably the voronoi option will just have to only work with pymatgen structures for awhile...

rkurchin commented 3 years ago

forgot to link PR to the issue but this is fixed