snapshot

Represents an entire atomic snapshot (including descriptor/target data).

class Snapshot(input_npy_file, input_npy_directory, output_npy_file, output_npy_directory, snapshot_function, input_units='', output_units='', calculation_output='', snapshot_type='openpmd')[source]

Bases: JSONSerializable

Represents a snapshot on a hard drive.

A snapshot consists of numpy arrays for input/output data and an optional DFT calculation output, needed for post-processing.

Parameters:

  • input_npy_file (string) – File with saved numpy input array.

  • input_npy_directory (string) – Directory containing input_npy_directory.

  • output_npy_file (string) – File with saved numpy output array.

  • output_npy_directory (string) – Directory containing output_npy_file.

  • input_units (string) – Units of input data. See descriptor classes to see which units are supported.

  • output_units (string) – Units of output data. See target classes to see which units are supported.

  • calculation_output (string) – File with the output of the original snapshot calculation. This is only needed when testing multiple snapshots.

  • snapshot_function (string) –

    “Function” of the snapshot in the MALA workflow.

    • te: This snapshot will be a testing snapshot.

    • tr: This snapshot will be a training snapshot.

    • va: This snapshot will be a validation snapshot.

    Replaces the old approach of MALA to have a separate list. Default is None.

classmethod from_json(json_dict)[source]

Read this object from a dictionary saved in a JSON file.

Parameters:

json_dict (dict) – A dictionary containing all attributes, properties, etc. as saved in the json file.

Returns:

deserialized_object – The object as read from the JSON file.

Return type:

JSONSerializable