SQS

class atomate2.common.jobs.transform.SQS(transformation=<factory>, name='SQS')

Bases: Transformer

Generate special quasi-random structures (SQSs).

Parameters:

• transformation (SQSTransformation)

• name (str)

static check_structure(structure, scaling)

Ensure that a disordered structure and scaling factor(s) are sensible.

Parameters:

• structure (Structure)

• scaling (Sequence[int])

Return type:

Structure

make(structure, return_ranked_list=False, archive_instances=False)

Perform a parallelized SQS search.

For Monte Carlo methods, mcsqs and icet-monte_carlo, this executes parallel SQS searches from the same starting structure.

For the icet-enumeration method, this divides the labor of searching through a list of structures.

Parameters:

• structure (Structure) – Disordered structure to order.

• return_ranked_list (bool | int = False) – Whether to return a list of SQS structures ranked by objective function (bool), or how many to return (int). False returns only the best.

• archive_instances (bool)

Returns:

A dict of the best SQS structure, its objective (if saved), and the ranked SQS structures (if saved).

Return type:

dict