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