kliff.transforms.configuration_transforms.configuration_transform

class kliff.transforms.configuration_transforms.configuration_transform.ConfigurationTransform(copy_to_config=False)

A configuration transform is a function that maps a configuration to a “fingerprint”. The fingerprint can be any object that represents the configuration, and restriction or checks on the fingerprint is not imposed. For example, current configuration transforms include graph representations of the configuration,and descriptors.

forward(configuration)

Map a configuration to a fingerprint. Also handle the implicit copying of the fingerprint to the configuration.

Parameters:

configuration (Configuration) – Instance of ~:class:kliff.dataset.Configuration. For which the fingerprint is to be generated.

Return type:

Any

Returns:

Fingerprint of the configuration.

inverse(*args, **kargs)

Inverse mapping of the transform. This is not implemented for any of the transforms, but is there for future use.

Return type:

Configuration

transform(configuration)

Return type:

Any

property copy_to_config: bool

collate_fn(config_list)

Collate a list of configurations into a list of transforms. This is useful for batch processing.

Parameters:

config_list (List[Configuration]) – List of configurations.

Return type:

List[Any]

export_kim_model(filename, modelname)

Save the configuration transform to a file.

Parameters:

• filename (Path) – Name of the file to save the transform to.

• modelname (str) – Name of the model to save.