calc_crystal_space_group.py

Calculation script functions

crystal_space_group(system, symprec=1e-05, to_primitive=False, no_idealize=False)

Uses spglib to evaluate space group information for a given system.

Parameters

• system (atomman.System) – The system to analyze.

• symprec (float) – Absolute length tolerance to use in identifying symmetry of atomic sites and system boundaries.

• to_primitive (bool) – Indicates if the returned unit cell is conventional (False) or primitive (True). Default value is False.

• no_idealize (bool) – Indicates if the atom positions in the returned unit cell are averaged (True) or idealized based on the structure (False). Default value is False.

Returns

Results dictionary containing space group information and an associated unit cell system.

Return type

dict

main(*args)

Main function called when script is executed directly.

process_input(input_dict, UUID=None, build=True)

Processes str input parameters, assigns default values if needed, and generates new, more complex terms as used by the calculation.

Parameters

• input_dict (dict) – Dictionary containing the calculation input parameters with string values. The allowed keys depends on the calculation style.

• UUID (str, optional) – Unique identifier to use for the calculation instance. If not given and a ‘UUID’ key is not in input_dict, then a random UUID4 hash tag will be assigned.

• build (bool, optional) – Indicates if all complex terms are to be built. A value of False allows for default values to be assigned even if some inputs required by the calculation are incomplete. (Default is True.)