QCSpec

class openff.qcsubmit.common_structures.QCSpec(method='B3LYP-D3BJ', basis='DZVP', program='psi4', spec_name='default', spec_description='Standard OpenFF optimization quantum chemistry specification.', store_wavefunction=WavefunctionProtocolEnum.none, implicit_solvent=None, maxiter=200, scf_properties=(<SCFProperties.Dipole: 'dipole'>, <SCFProperties.Quadrupole: 'quadrupole'>, <SCFProperties.WibergLowdinIndices: 'wiberg_lowdin_indices'>, <SCFProperties.MayerIndices: 'mayer_indices'>), keywords=None)[source]
Parameters:

  • method (ConstrainedStrValue) –

  • basis (ConstrainedStrValue | None) –

  • program (ConstrainedStrValue) –

  • spec_name (ConstrainedStrValue) –

  • spec_description (str) –

  • store_wavefunction (WavefunctionProtocolEnum) –

  • implicit_solvent (PCMSettings | DDXSettings | None) –

  • maxiter (PositiveInt) –

  • scf_properties (List[SCFProperties] | None) –

  • keywords (Dict[str, StrictStr | StrictInt | StrictFloat | StrictBool | List[StrictFloat]]) –

__init__(method='B3LYP-D3BJ', basis='DZVP', program='psi4', spec_name='default', spec_description='Standard OpenFF optimization quantum chemistry specification.', store_wavefunction=WavefunctionProtocolEnum.none, implicit_solvent=None, maxiter=200, scf_properties=(<SCFProperties.Dipole: 'dipole'>, <SCFProperties.Quadrupole: 'quadrupole'>, <SCFProperties.WibergLowdinIndices: 'wiberg_lowdin_indices'>, <SCFProperties.MayerIndices: 'mayer_indices'>), keywords=None)[source]

Validate the combination of method, basis and program.

Parameters:

  • method (ConstrainedStrValue) –

  • basis (ConstrainedStrValue | None) –

  • program (ConstrainedStrValue) –

  • spec_name (ConstrainedStrValue) –

  • spec_description (str) –

  • store_wavefunction (WavefunctionProtocolEnum) –

  • implicit_solvent (PCMSettings | None) –

  • maxiter (PositiveInt) –

  • scf_properties (List[SCFProperties]) –

  • keywords (Dict[str, StrictStr | StrictInt | StrictFloat | StrictBool | List[StrictFloat]] | None) –

Methods

__init__([method, basis, program, ...])

Validate the combination of method, basis and program.

construct([_fields_set])

Creates a new model setting __dict__ and __fields_set__ from trusted or pre-validated data.

copy(*[, include, exclude, update, deep])

Duplicate a model, optionally choose which fields to include, exclude and change.

dict(*[, include, exclude, by_alias, ...])

Generate a dictionary representation of the model, optionally specifying which fields to include or exclude.

from_orm(obj)

json(*[, include, exclude, by_alias, ...])

Generate a JSON representation of the model, include and exclude arguments as per dict().

parse_file(path, *[, content_type, ...])

parse_obj(obj)

parse_raw(b, *[, content_type, encoding, ...])

qc_keywords([properties])

Return the formatted keywords for this calculation.

schema([by_alias, ref_template])

schema_json(*[, by_alias, ref_template])

update_forward_refs(**localns)

Try to update ForwardRefs on fields based on this Model, globalns and localns.

validate(value)

Attributes

qc_model

Return the qcelmental schema for this method and basis.

method

basis

program

spec_name

spec_description

store_wavefunction

implicit_solvent

maxiter

scf_properties

keywords

dict(*, include=None, exclude=None, by_alias=False, skip_defaults=None, exclude_unset=False, exclude_defaults=False, exclude_none=False)[source]

Generate a dictionary representation of the model, optionally specifying which fields to include or exclude.

Parameters:

  • include (AbstractSetIntStr | MappingIntStrAny) –

  • exclude (AbstractSetIntStr | MappingIntStrAny) –

  • by_alias (bool) –

  • skip_defaults (bool) –

  • exclude_unset (bool) –

  • exclude_defaults (bool) –

  • exclude_none (bool) –

Return type:

DictStrAny

property qc_model: Model

Return the qcelmental schema for this method and basis.

qc_keywords(properties=False)[source]

Return the formatted keywords for this calculation.

Parameters:

properties (bool) – If the properties driver has been selected which will change how the keywords are formatted, see https://github.com/psi4/psi4/issues/3129 for more.

Return type:

Dict[str, Any]