TDSettings

class openff.qcsubmit.common_structures.TDSettings(*, grid_spacing=None, dihedral_ranges=None, energy_decrease_thresh=None, energy_upper_limit=None, additional_keywords={})[source]

A replacement of the TDKeywords class in the QCFractal which drops the dihedrals field as this is moved up the model. The settings here overwrite the global dataset and allow the user to have control over the individual scans.

Parameters:
__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.

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

grid_spacing

dihedral_ranges

energy_decrease_thresh

energy_upper_limit

additional_keywords