ToolkitValidator

class openff.qcsubmit.workflow_components.ToolkitValidator[source]

A pydantic mixin class that adds toolkit settings and validation along with provenance information.

Note

The provenance information and toolkit settings are handled by the [ToolkitValidator][qcsubmit.workflow_components.base_component.ToolkitValidator] mixin.

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.

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)

is_available()

Check if any of the requested backend toolkits can be used.

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, ...])

provenance(toolkit_registry)

This component calls the OFFTK to perform the task and logs information on the backend toolkit used.

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)

provenance(toolkit_registry)[source]

This component calls the OFFTK to perform the task and logs information on the backend toolkit used.

Parameters

toolkit_registry (openff.toolkit.utils.toolkit_registry.ToolkitRegistry) – The openff.toolkit.utils.ToolkitRegistry which declares the available toolkits for the component.

Returns

A dictionary containing the version information about the backend toolkit called to perform the task.

Return type

Dict

classmethod is_available()[source]

Check if any of the requested backend toolkits can be used.

Return type

bool