atomistics.calculators.lammps.filecalculator.calc_static_with_lammpsfile

atomistics.calculators.lammps.filecalculator.calc_static_with_lammpsfile#

atomistics.calculators.lammps.filecalculator.calc_static_with_lammpsfile(structure: Atoms, potential_dataframe: DataFrame, working_directory: str, executable_function: Callable[[str], Any], output_keys=('forces', 'energy', 'stress', 'volume')) → dict[str, Any][source]#

Run a static LAMMPS calculation using file-based I/O and return the requested output.

Parameters:

  • structure (Atoms) – The input structure.

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

  • working_directory (str) – Directory for LAMMPS input/output files.

  • executable_function (Callable[[str], Any]) – Callable that runs LAMMPS in the given directory.

  • output_keys – Which output quantities to return. Defaults to all OutputStatic keys.

Returns:

Requested output quantities keyed by name.

Return type:

dict[str, Any]