Transformer

class atomate2.common.jobs.transform.Transformer(transformation, name='pymatgen transformation maker')[source]

Bases: Maker

Apply a pymatgen transformation, as a job.

For many of the standard and advanced transformations, this should “just work” by supplying the transformation.

Parameters:

  • transformation (AbstractTransformation)

  • name (str)

make(structure, **kwargs)[source]

Evaluate the transformation.

Parameters:

  • structure (Structure to transform)

  • **kwargs (to pass to the apply_transformation method)

Returns:

  • list of TransformTask, if self.transformation.is_one_to_many

  • (many structures are produced from a single transformation)

  • TransformTask, otherwise

Return type:

TransformTask | list[TransformTask]