calc_phonon.py

Calculation script functions

main(*args)

Main function called when script is executed directly.

phonon(lammps_command, ucell, potential, mpi_command=None, a_mult=5, b_mult=5, c_mult=5, distance=0.01, symprec=1e-05)

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.)