ENH: Do not optimize the geometry for the fast-bulkiness workflow

nlesc-nano / nano-CAT

A collection of tools for the analysis of nanocrystals.

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Closed BvB93 closed 3 years ago

BvB93 commented 3 years ago

Skip the UFF optimization used by scm.plams.from_smiles; speed ups of almost an order of magnitude are achieved in this manner.