from_schema

qcelemental.molparse.from_schema(molschema, *, nonphysical=False, verbose=1)[source]

Construct molecule dictionary representation from non-Psi4 schema.

Parameters
  • molschema (Dict) – Dictionary form of Molecule following known schema.

  • nonphysical (bool) – Do allow masses outside an element’s natural range to pass validation?

  • verbose (int) – Amount of printing.

Returns

molrec – Dictionary representation of instance.

Return type

dict