calc_isolated_atom.py

Calculation script functions

isolated_atom(lammps_command, potential, mpi_command=None)

Evaluates the isolated atom energy for each elemental model of a potential.

Parameters

• lammps_command (str) – Command for running LAMMPS.

• potential (atomman.lammps.Potential) – The LAMMPS implemented potential to use.

• mpi_command (str, optional) – The MPI command for running LAMMPS in parallel. If not given, LAMMPS will run serially.

Returns

Dictionary of results consisting of keys:

• ’energy’ (dict) - The computed potential energies for each symbol.

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.)