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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

Use GitHub Actions for CompatHelper and CI #11

Closed DhairyaLGandhi closed 3 years ago

DhairyaLGandhi commented 4 years ago

Note that setting up the environment needs rdkit which could be done via a deps/build.jl file, but best done with JLLs, when those can be produced.

rkurchin commented 3 years ago

it needs some other Python packages too, e.g. pymatgen

rkurchin commented 3 years ago

Since a lot of these seem to be working now, I'm just going to merge this in so I can troubleshoot on the latest versions of things...