to_schema

qcelemental.molparse.to_schema(molrec, dtype, units='Bohr', *, np_out=False, copy=True)

Translate molparse internal Molecule spec into dictionary from other schemas.

Parameters:

• molrec (Dict[str, Any]) – Psi4 json Molecule spec.

• dtype (Union[str, int]) – {‘psi4’, 1, 2} Molecule schema format. 1 is https://molssi-qc-schema.readthedocs.io/en/latest/auto_topology.html V1 + #44 + #53 2 is 1 with internal schema_name/version (https://github.com/MolSSI/QCSchema/pull/60)

• units (str) – {‘Bohr’, ‘Angstrom’} Units in which to write string. There is not an option to write in intrinsic/input units. Some dtype may not allow all units.

• np_out (bool) – When True, fields originating from geom, elea, elez, elem, mass, real, elbl will be ndarray. Use False to get a json-able version.

• copy (bool) –

Returns:

qcschema – Dictionary of the dtype repr of molrec.

Return type:

dict