oqp.export.qcschema
===================

.. py:module:: oqp.export.qcschema

.. autoapi-nested-parse::

   .. code-block:: text

      QCSchema AtomicResult export for an OQP (MRSF) calculation.

      Produces a payload that validates with ``qcelemental.models.AtomicResult`` and
      round-trips OQP's own energies to machine precision.  Excited-state data
      (excitation energies, oscillator strengths, transition dipoles) are carried in
      ``extras`` since they are not first-class AtomicResultProperties fields.



Functions
---------

.. autoapisummary::

   oqp.export.qcschema.to_qcschema
   oqp.export.qcschema.validate_qcschema


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

.. py:function:: to_qcschema(mol, states=None, driver='energy')

   .. code-block:: text

      Build a QCSchema AtomicResult payload (dict) from a finished run.

      ``states`` is an optional :class:`MRSFExcitedStates` to attach excited-state
      properties.


.. py:function:: validate_qcschema(payload)

   .. code-block:: text

      Validate the payload with qcelemental; returns the AtomicResult model.