atomistics.calculators.lammps.helpers.lammps_shutdown

atomistics.calculators.lammps.helpers.lammps_shutdown#

atomistics.calculators.lammps.helpers.lammps_shutdown(lmp_instance: LammpsASELibrary, close_instance: bool = True) → None[source]#

Issue a clear command to the LAMMPS instance and optionally close it.

Parameters:

  • lmp_instance (LammpsASELibrary) – The active LAMMPS library instance to shut down.

  • close_instance (bool) – Whether to call lmp_instance.close() after clearing. Set to False when the caller manages the instance lifetime. Defaults to True.