oqp.interop.parsers

Parsers that normalize external-code excited-state results for comparison.

* :func:`parse_output` wraps cclib to read Gaussian/ORCA/Q-Chem/... output files.
* :func:`parse_pyscf_tddft` reads a PySCF TDDFT object's native attributes.
* :func:`parse_oqp` reads an OQP run (in-process molecule or results dict).

All return a normalized dict::

    {'scf_energy_ha', 'excitation_energies_ev', 'oscillator_strengths',
     'mo_energies_ev'}

Functions

`parse_output`(path[, program])
`parse_pyscf_tddft`(td[, mf])
`parse_oqp`(mol[, states])

Module Contents

parse_output(path, program=None)

Parse a quantum-chemistry output file with cclib (Gaussian/ORCA/Q-Chem...).

``program`` (e.g. "gaussian") forces a specific cclib parser, bypassing
cclib's file-type auto-detection (useful for partial/synthetic logs).

parse_pyscf_tddft(td, mf=None)

Read excitation energies / oscillator strengths from a PySCF TDDFT object.

parse_oqp(mol, states=None)

Normalize an in-process OQP molecule (and optional MRSFExcitedStates).