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.

grid_dimensions

Grid dimension [x,y,z].

Type:: list

grid_size

Number of grid points in total.

Type:: int

input_dimension

Input feature dimension.

Type:: int

output_dimension

Output feature dimension

Type:: int

input_npy_file

File with saved numpy input array.

Type:: string

input_npy_directory

Directory containing input_npy_directory.

Type:: string

output_npy_file

File with saved numpy output array.

Type:: string

output_npy_directory

Directory containing output_npy_file.

Type:: string

input_units

Units of input data. See descriptor classes to see which units are supported.

Type:: string

output_units

Units of output data. See target classes to see which units are supported.

Type:: string

calculation_output

File with the output of the original snapshot calculation. This is only needed when testing multiple snapshots.

Type:: string

snapshot_function

“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.

Type:: string

snapshot_type

Can be either “numpy” or “openpmd” and denotes which type of files this snapshot contains.

Type:: string

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