sfp

Calculate structure fingerprints.

API Reference

class aenet.commandline.aenet_sfp.SFP(subparsers=None)

Compute structure fingerprints

_man()

The return value of this private method is the manual entry to be added to the tool’s help message (i.e., shown when the --help flag is passed).

_set_arguments()

Use this method to add command line argument parsers to self.parser.

Example:

self.parser.add_argument(

“–path”, help=”Path to somewhere (default: .).”, default=”.”)

analyze(training_set_file, moment, output_file, atom_types)

run(args)

Parameters:

args – object returned from an ‘argparse’ parser