isolated_atom.py

Calculation functions

isolated_atom(lammps_command: str, potential: Potential, mpi_command: str | None = None) → dict

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