energy_check.py

Calculation functions

energy_check(lammps_command: str, system: System, potential: Potential, mpi_command: str | None = None) → dict

Performs a quick run 0 calculation to evaluate the potential energy of a configuration.

Parameters:

• lammps_command (str) – Command for running LAMMPS.

• system (atomman.System) – The atomic configuration to evaluate.

• 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: - ‘E_pot’ (float) - The per-atom potential energy of the system.

Return type:

dict