Raw score

Methods

ase_ga.set_raw_score	Set the raw_score of an atoms object in the atoms.info['key_value_pairs'] dictionary.
ase_ga.get_raw_score	Gets the raw_score of the supplied atoms object.

Documentation

Functions that are important for the genetic algorithm. Shorthand for setting and getting - the raw_score - the neighbor_list - the parametrization of an atoms object.

ase_ga.__init__.set_raw_score(atoms, raw_score)

Set the raw_score of an atoms object in the atoms.info[‘key_value_pairs’] dictionary.

Parameters:

• atoms (Atoms object) – The atoms object that corresponds to this raw_score

• raw_score (float or int) – Independent calculation of how fit the candidate is.

ase_ga.__init__.get_raw_score(atoms)

Gets the raw_score of the supplied atoms object.

Parameters:

atoms (Atoms object) – The atoms object from which the raw_score will be returned.

Returns:

raw_score – The raw_score set previously.

Return type:

float or int