CalculationOutput

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

Bases: BaseModel

OpenMM calculation output files and extracted data.

Parameters:

• dir_name (str | None)

• traj_file (str | None)

• traj_blob (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)

• state_file (str | None)

• steps_reported (list[int] | None)

• time (list[float] | None)

• potential_energy (list[float] | None)

• kinetic_energy (list[float] | None)

• total_energy (list[float] | None)

• temperature (list[float] | None)

• volume (list[float] | None)

• density (list[float] | None)

• elapsed_time (float | None)

classmethod from_directory(dir_name, state_file_name, traj_file_name, elapsed_time=None, embed_traj=False)

Extract data from the output files in the directory.

Return type:

CalculationOutput

Parameters:

• dir_name (Path | str)

• state_file_name (str)

• traj_file_name (str)

• elapsed_time (float | None)

• embed_traj (bool)

model_config: ClassVar[ConfigDict] = {}

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