oqp.export.qcschema

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

`to_qcschema`(mol[, states, driver])
`validate_qcschema`(payload)

Module Contents

to_qcschema(mol, states=None, driver='energy')

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

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

validate_qcschema(payload)

Validate the payload with qcelemental; returns the AtomicResult model.