QCSpecificationHandler
- class openff.qcsubmit.common_structures.QCSpecificationHandler(*, qc_specifications={'default': QCSpec(method='B3LYP-D3BJ', basis='DZVP', program='psi4', spec_name='default', spec_description='Standard OpenFF optimization quantum chemistry specification.', store_wavefunction=<WavefunctionProtocolEnum.none: 'none'>, implicit_solvent=None, maxiter=200, scf_properties=[<SCFProperties.Dipole: 'dipole'>, <SCFProperties.Quadrupole: 'quadrupole'>, <SCFProperties.WibergLowdinIndices: 'wiberg_lowdin_indices'>, <SCFProperties.MayerIndices: 'mayer_indices'>], keywords={})})[source]
A mixin class for handling the QCSpecification
- Parameters
qc_specifications (Dict[str, openff.qcsubmit.common_structures.QCSpec]) –
- Return type
None
- __init__(**data)
Create a new model by parsing and validating input data from keyword arguments.
Raises ValidationError if the input data cannot be parsed to form a valid model.
- Parameters
data (Any) –
- Return type
None
Methods
__init__
(**data)Create a new model by parsing and validating input data from keyword arguments.
add_qc_spec
(method, basis, program, ...[, ...])Add a new qcspecification to the factory which will be applied to the dataset.
Clear out any current QCSpecs.
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, ...])remove_qcspec
(spec_name)Remove a QCSpec from the dataset.
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 number of QCSpecs on this dataset.
qc_specifications
- clear_qcspecs()[source]
Clear out any current QCSpecs.
- Return type
None
- remove_qcspec(spec_name)[source]
Remove a QCSpec from the dataset.
- Parameters
spec_name (str) – The name of the spec that should be removed.
- Return type
None
Note
The QCSpec settings are not mutable and so they must be removed and a new one added to ensure they are fully validated.
- property n_qc_specs: int
Return the number of QCSpecs on this dataset.
- add_qc_spec(method, basis, program, spec_name, spec_description, store_wavefunction='none', overwrite=False, implicit_solvent=None, maxiter=200, scf_properties=None, keywords=None)[source]
Add a new qcspecification to the factory which will be applied to the dataset.
- Parameters
method (str) – The name of the method to use eg B3LYP-D3BJ
basis (Optional[str]) – The name of the basis to use can also be None
program (str) – The name of the program to execute the computation
spec_name (str) – The name the spec should be stored under
spec_description (str) – The description of the spec
store_wavefunction (str) – what parts of the wavefunction that should be saved
overwrite (bool) – If there is a spec under this name already overwrite it
implicit_solvent (Optional[Union[openff.qcsubmit.common_structures.PCMSettings, openff.qcsubmit.common_structures.DDXSettings]]) – The implicit solvent settings if it is to be used.
maxiter (pydantic.v1.types.PositiveInt) – The maximum number of SCF iterations that should be done.
scf_properties (Optional[List[openff.qcsubmit.common_structures.SCFProperties]]) – The list of SCF properties that should be extracted from the calculation.
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]]]]) – Program specific computational keywords that should be passed to the program
- Return type
None