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 (pydantic.v1.types.ConstrainedStrValue) –
basis (Optional[pydantic.v1.types.ConstrainedStrValue]) –
program (pydantic.v1.types.ConstrainedStrValue) –
spec_name (pydantic.v1.types.ConstrainedStrValue) –
spec_description (str) –
store_wavefunction (qcelemental.models.results.WavefunctionProtocolEnum) –
implicit_solvent (Optional[openff.qcsubmit.common_structures.PCMSettings]) –
maxiter (pydantic.v1.types.PositiveInt) –
scf_properties (Optional[List[openff.qcsubmit.common_structures.SCFProperties]]) –
keywords (Dict[str, Union[pydantic.v1.types.StrictStr, pydantic.v1.types.StrictInt, pydantic.v1.types.StrictFloat, pydantic.v1.types.StrictBool, List[pydantic.v1.types.StrictFloat]]]) –
- Return type
None
- __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 (pydantic.v1.types.ConstrainedStrValue) –
basis (Optional[pydantic.v1.types.ConstrainedStrValue]) –
program (pydantic.v1.types.ConstrainedStrValue) –
spec_name (pydantic.v1.types.ConstrainedStrValue) –
spec_description (str) –
store_wavefunction (qcelemental.models.results.WavefunctionProtocolEnum) –
implicit_solvent (Optional[openff.qcsubmit.common_structures.PCMSettings]) –
maxiter (pydantic.v1.types.PositiveInt) –
scf_properties (List[openff.qcsubmit.common_structures.SCFProperties]) –
keywords (Optional[Dict[str, Union[pydantic.v1.types.StrictStr, pydantic.v1.types.StrictInt, pydantic.v1.types.StrictFloat, pydantic.v1.types.StrictBool, List[pydantic.v1.types.StrictFloat]]]]) –
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, ...])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
Return the formatted keywords for this calculation.
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.
- property qc_model: qcelemental.models.common_models.Model
Return the qcelmental schema for this method and basis.
- property qc_keywords: Dict[str, Any]
Return the formatted keywords for this calculation.