improve/expand tests for FeaturizedAtoms, encoding

Chemellia / ChemistryFeaturization.jl

Interface package for featurizing atomic structures

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

MIT License

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improve/expand tests for FeaturizedAtoms, encoding #94

Open rkurchin opened 3 years ago

rkurchin commented 3 years ago

They also probably need to be reorganized a bit in light of the addition of the FeaturizedAtoms type...

thazhemadam commented 3 years ago

On a slightly related note, the documentation may also need some reorganization.

rkurchin commented 3 years ago

renamed issue because realized we also need tests in the AtomGraph tests that the keyword arguments work. Currently those are only tested in the utils tests for graph-building, but then when a semicolon got lost in the AtomGraph constructor such that all keyword arguments accidentally became positional, it didn't break anything...