comparator

class kmcpy.structure.comparator.SupercellComparator

A Comparator that matches sites, given some overlap in the element composition.

are_equal(sp1, sp2)

True if sp1 and sp2 are considered equivalent according to site_specie_mapping.

Parameters:

• sp1 – First species. A dict of {specie/element: amt} as per the definition in Site and PeriodicSite.

• sp2 – Second species. A dict of {specie/element: amt} as per the definition in Site and PeriodicSite.

Return type:

bool

Returns:

True if sp1 and sp2 are allowed to be on the same site according to mapping.

as_dict()

MSONable dict.

classmethod from_dict(dct)

Parameters:

dct (dict) – Dict representation.

Return type:

Self

Returns:

Comparator.

get_hash(composition)

Get the fractional composition.

classmethod load(file_path)

Loads a class from a provided json file.

Parameters:

file_path (os.PathLike) – The json file to load from.

Returns:

An instance of the class being reloaded.

Return type:

MSONable

save(json_path, mkdir=True, json_kwargs=None, pickle_kwargs=None, strict=True)

Utility that uses the standard tools of MSONable to convert the class to json format, but also save it to disk. In addition, this method intelligently uses pickle to individually pickle class objects that are not serializable, saving them separately. This maximizes the readability of the saved class information while allowing _any_ class to be at least partially serializable to disk.

For a fully MSONable class, only a class.json file will be saved to the location {save_dir}/class.json. For a partially MSONable class, additional information will be saved to the save directory at {save_dir}. This includes a pickled object for each attribute that e serialized.

Parameters:

• file_path (os.PathLike) – The file to which to save the json object. A pickled object of the same name but different extension might also be saved if the class is not entirely MSONable.

• mkdir (bool) – If True, makes the provided directory, including all parent directories.

• json_kwargs (dict) – Keyword arguments to pass to the serializer.

• pickle_kwargs (dict) – Keyword arguments to pass to pickle.dump.

• strict (bool) – If True, will not allow you to overwrite existing files.

to_json()

Returns a json string representation of the MSONable object.

Return type:

str

unsafe_hash()

Returns an hash of the current object. This uses a generic but low performance method of converting the object to a dictionary, flattening any nested keys, and then performing a hash on the resulting object

classmethod validate_monty_v1(_MSONable__input_value)

Pydantic validator with correct signature for pydantic v1.x

classmethod validate_monty_v2(_MSONable__input_value, _)

Pydantic validator with correct signature for pydantic v2.x