Calculation

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

Bases: BaseModel

All input and output data for an OpenMM calculation.

Parameters:

• dir_name (str | None)

• has_openmm_completed (TaskState | bool | None)

• input (CalculationInput | None)

• output (CalculationOutput | None)

• completed_at (str | None)

• task_name (str | None)

• calc_type (str | None)

model_config: ClassVar[ConfigDict] = {}

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