CalculationsDoc

class emmet.core.openmm.calculations.CalculationsDoc(**data)

Bases: BaseModel

A document for storing metadata from a list of OpenMM calculations.

In each field, calculations are listed sequentially, in the order they were run.

Parameters:

• task_names (list[str] | None)

• calc_types (list[str] | None)

• elapsed_times (list[float | None] | None)

• steps (list[float | None] | None)

• step_sizes (list[float | None] | None)

• temperatures (list[float | None] | None)

• pressures (list[float | None] | None)

• friction_coefficients (list[float | None] | None)

• completed_at (datetime | None)

• job_uuid (str | None)

• flow_uuid (str | None)

model_config: ClassVar[ConfigDict] = {}

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