SQSTask

pydantic model atomate2.common.schemas.transform.SQSTask

Structure the output of SQS runs.

field sqs_method: SQSMethod | None = None

The SQS protocol used.

field final_objective: float | None = None

The minimum value of the SQS obejective function, corresponding to the structure in final_structure.If None, but found_perfect_match is True, then the ideal SQS structure was found.

field sqs_structures: list[Structure] | None = None

A list of other good SQS candidates.

field sqs_scores: list[float | None] | None = None

The objective function values for the structures in sqs_structures.If any value is None and found_perfect_match is True, then the ideal SQS structure was found.

field found_perfect_match: bool = False

Whether the lowest possible SQS objective was attained.

property all_structures: list[Structure]

Return all structures, not just the most optimal SQS structure.