ElementCollection

class autoplex.data.common.utils.ElementCollection(atoms)

Bases: object

A class to handle different species operations for a collection of atoms.

The Species class provides methods to extract unique chemical elements (species), determine all possible pairs of these species, and retrieve their atomic numbers in a formatted string.

get_species()

Extract a list of unique species (chemical elements) from the atoms.

Return type:

list

find_element_pairs(symb_list=None)

Generate a list of all possible unique pairs of species.

It can operate on an optional list of symbols or default to using the species extracted from the atoms.

Return type:

list

get_number_of_species()

Return the number of unique species present among the atoms.

Return type:

int

get_species_Z()

Return a formatted string of atomic numbers of the unique species.

Return type:

str