atomistics.calculators.lammps.libcalculator.evaluate_with_lammpslib

atomistics.calculators.lammps.libcalculator.evaluate_with_lammpslib#

atomistics.calculators.lammps.libcalculator.evaluate_with_lammpslib(task_dict: dict[str, dict[str, Atoms]], potential_dataframe: DataFrame, working_directory: str | None = None, cores: int = 1, comm: object | None = None, logger: object | None = None, log_file: str | None = None, library: object | None = None, disable_log_file: bool = True, lmp_optimizer_kwargs: dict | None = None) → dict[source]#

Evaluate a task dictionary using the LAMMPS library interface, managing the instance lifecycle.

Creates a LammpsASELibrary instance, delegates to evaluate_with_lammpslib_library_interface, then closes the instance.

Parameters:

  • task_dict (dict[str, dict[str, Atoms]]) – Task dictionary mapping task names to structure dicts.

  • potential_dataframe (DataFrame) – DataFrame with "Species" and "Config" columns.

  • working_directory (str | None) – Working directory for LAMMPS. Defaults to None.

  • cores (int) – Number of MPI cores to use. Defaults to 1.

  • comm – MPI communicator object. Defaults to None.

  • logger – Logger object. Defaults to None.

  • log_file (str | None) – Path to the LAMMPS log file. Defaults to None.

  • library – Pre-loaded LAMMPS shared library object. Defaults to None.

  • disable_log_file (bool) – Whether to suppress the LAMMPS log file. Defaults to True.

  • lmp_optimizer_kwargs (dict | None) – Extra keyword arguments forwarded to the underlying calculation functions.

Returns:

Results keyed by output quantity name.

Return type:

dict