kjappelbaum / oximachinerunner

An easy API for using oximachine.
MIT License
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detect symmetry equivalent site and avoid duplicating the featurization #42

Closed kjappelbaum closed 3 years ago

kjappelbaum commented 3 years ago

probably better to implement on the featurizer level ...

kjappelbaum commented 3 years ago

in principle we should be able to do it base on find_equivalent_sites of the symmetrized structure in pymatgen. if we write it in serial it is trivial, we just look up in a dictionary if we already have the result for one of the equivalent sites, otherwise we compute it and add it to the dictionary.

kjappelbaum commented 3 years ago

initial version implemented in https://github.com/kjappelbaum/oximachine_featurizer/tree/v0.2.12