pymatgen.transformations.transformation_abc module
Defines an abstract base class contract for Transformation object.
- class AbstractTransformation[source]
Bases:
monty.json.MSONableAbstract transformation class.
- abstract apply_transformation(structure: pymatgen.core.structure.Structure)[source]
Applies the transformation to a structure. Depending on whether a transformation is one-to-many, there may be an option to return a ranked list of structures.
- Parameters
structure – input structure
return_ranked_list – Boolean stating whether or not multiple structures are returned. If return_ranked_list is a number, that number of structures is returned.
- Returns
depending on returned_ranked list, either a transformed structure or a list of dictionaries, where each dictionary is of the form {‘structure’ = …. , ‘other_arguments’} the key ‘transformation’ is reserved for the transformation that was actually applied to the structure. This transformation is parsed by the alchemy classes for generating a more specific transformation history. Any other information will be stored in the transformation_parameters dictionary in the transmuted structure class.
- abstract property inverse: AbstractTransformation | None[source]
Returns the inverse transformation if available. Otherwise, should return None.
- abstract property is_one_to_many: bool[source]
Determines if a Transformation is a one-to-many transformation. If a Transformation is a one-to-many transformation, the apply_transformation method should have a keyword arg “return_ranked_list” which allows for the transformed structures to be returned as a ranked list.