OpenMMTaskDocument

class emmet.core.openmm.tasks.OpenMMTaskDocument(**data)

Bases: MDTaskDocument

Definition of the OpenMM task document.

Parameters:

• tags (list[str] | None)

• dir_name (str | None)

• state (TaskState | None)

• job_uuids (list[str] | None)

• calcs_reversed (list[Calculation] | None)

• interchange (Annotated[str, PlainValidator(func=~emmet.core.openff.tasks.compressed_str_validator, json_schema_input_type=~typing.Any), PlainSerializer(func=~emmet.core.openff.tasks.compressed_str_serializer, return_type=PydanticUndefined, when_used=always), WithJsonSchema(json_schema={'type': 'string'}, mode=None)] | None)

• mol_specs (list[MoleculeSpec] | None)

• structure (Structure | None)

• force_field (str | None)

• task_type (str | None)

• last_updated (datetime)

• extra_data (Any)

model_config: ClassVar[ConfigDict] = {'extra': 'allow'}

Configuration for the model, should be a dictionary conforming to [ConfigDict][pydantic.config.ConfigDict].