atomistics.calculators.lammps.libcalculator.calc_static_with_lammpslib

atomistics.calculators.lammps.libcalculator.calc_static_with_lammpslib#

atomistics.calculators.lammps.libcalculator.calc_static_with_lammpslib(structure: Atoms, potential_dataframe: pandas.DataFrame, lmp=None, output_keys=('forces', 'energy', 'stress', 'volume'), **kwargs) → dict[source]#

Run a static calculation using the LAMMPS library interface.

Parameters:

  • structure (Atoms) – The input structure.

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

  • lmp – Existing LAMMPS library instance to reuse. A new instance is created if None.

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

  • **kwargs – Additional keyword arguments forwarded to lammps_run.

Returns:

Requested output quantities keyed by name.

Return type:

dict