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Remove atomate dependence from emmet-cli / charge density analysis improvements

Open esoteric-ephemera opened this issue 7 months ago • 1 comments

Fully removes the atomate dependence from emmet-cli. VaspDrone has been replaced with TaskDoc.from_directory, and the VaspCalcDb has been replaced with a TaskStore object that repurposes only its core internals.

Also adds ability to parse existing bader / ddec6 charge density analysis files during TaskDoc creation / CLI parsing. Should save some time if these are precomputed and stored.

esoteric-ephemera avatar Jul 23 '24 23:07 esoteric-ephemera