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
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.