aiida_chemshell.periodic_table module

Utilities based on determining atomistic properties.

class aiida_chemshell.periodic_table.PeriodicTable

Bases: object

Defines methods for determining atomistic properties.

classmethod atom_symbol_to_z(at_symb: str) → int

Get the corresponding nuclear charge for a given atom.

Parameters:

at_symb (str) – The atom label.

Returns:

Z – The nuclear charge for the given atom.

Return type:

int

classmethod atom_z_to_symbol(z: int) → str

Get the corresponding atomic symbol for a given nuclear charge.

Parameters:

Z (int) – The nuclear charge for the given atom.

Returns:

at_symb – The atom label.

Return type:

str