friendzone.nwx2qcelemental.chemical_system_conversions
======================================================

.. py:module:: friendzone.nwx2qcelemental.chemical_system_conversions


Functions
---------

.. autoapisummary::

   friendzone.nwx2qcelemental.chemical_system_conversions.chemical_system2qc_mol
   friendzone.nwx2qcelemental.chemical_system_conversions.qc_mol2molecule


Module Contents
---------------

.. py:function:: 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)

   :param chem_sys: The NWChemEx description of the chemical system we want to
                    convert.
   :type chem_sys: chemist.ChemicalSystem
   :return: The QCElemental representation of ``chem_sys``
   :rtype: qcelemental.models.Molecule


.. py:function:: 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.