friendzone.nwx2qcelemental.chemical_system_conversions

Functions

chemical_system2qc_mol(chem_sys)	Converts a chemist.ChemicalSystem object into a QCElemental.Molecule
qc_mol2molecule(qc_mol)	Converts a QCElemental.Molecule object to a Chemist.Molecule object.

Module Contents

friendzone.nwx2qcelemental.chemical_system_conversions.chemical_system2qc_mol(chem_sys)

Converts a chemist.ChemicalSystem object into a QCElemental.Molecule

At present there is far more information in the input chemical system then in the output object. In particular, our implementation only worries about:

• Chemical symbols

• Cartesian coordinates (including the Bohr to angstrom conversion)

Parameters:

chem_sys (chemist.ChemicalSystem) – The NWChemEx description of the chemical system we want to convert.

Returns:

The QCElemental representation of chem_sys

Return type:

qcelemental.models.Molecule

friendzone.nwx2qcelemental.chemical_system_conversions.qc_mol2molecule(qc_mol)

Converts a QCElemental.Molecule object to a Chemist.Molecule object.

Note

QCElemental’s Molecule class contains extra information that Chemist’s Molecule class does not. At present this function ignores all extra information.