atomistics.calculators.lammps.helpers.lammps_calc_md_step

atomistics.calculators.lammps.helpers.lammps_calc_md_step#

atomistics.calculators.lammps.helpers.lammps_calc_md_step(lmp_instance: LammpsASELibrary, run_str: str, run: int, output_keys: Iterable[str] = ('positions', 'cell', 'forces', 'temperature', 'energy_pot', 'energy_tot', 'pressure', 'velocities', 'volume')) → dict[source]#

Execute a single MD run segment and collect output quantities.

Renders run_str with the given run count, sends it to the LAMMPS instance, and queries the instance for all requested output quantities.

Parameters:

  • lmp_instance (LammpsASELibrary) – An active LAMMPS library instance.

  • run_str (str) – Jinja2 template string for the LAMMPS run command (receives run).

  • run (int) – Number of timesteps to advance in this segment.

  • output_keys (Iterable[str]) – Names of the output quantities to collect.

Returns:

Collected output quantities for this MD segment keyed by quantity name.

Return type:

dict