OpenFF QCSubmit documentation

openff-qcsubmit

ToolkitValidator

pydantic model openff.qcsubmit.workflow_components.ToolkitValidator

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.

Show JSON schema

{
   "title": "ToolkitValidator",
   "description": "A pydantic mixin class that adds toolkit settings and validation along with provenance information.\n\nNote:\n    The provenance information and toolkit settings are handled by the\n    [ToolkitValidator][qcsubmit.workflow_components.base_component.ToolkitValidator] mixin.",
   "type": "object",
   "properties": {}
}

provenance(toolkit_registry)

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()

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

Return type

bool