atomistics.calculators.lammps.helpers.lammps_run

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atomistics.calculators.lammps.helpers.lammps_run#

atomistics.calculators.lammps.helpers.lammps_run(structure: Atoms, potential_dataframe: DataFrame, input_template: str | None = None, lmp: LammpsASELibrary | None = None, **kwargs) → LammpsASELibrary[source]#

Initialise a LAMMPS instance, load the structure and potential, and run an input template.

If no lmp instance is provided a new one is created using **kwargs. The structure is written to LAMMPS via the interactive interface, the potential commands are applied, and each line of input_template is sent as a library command.

Parameters:

  • structure (Atoms) – The ASE structure to load into LAMMPS.

  • potential_dataframe (pandas.DataFrame) – DataFrame with "Species" and "Config" columns describing the interatomic potential.

  • input_template (str | None) – Multi-line string of LAMMPS commands to execute after loading the structure and potential. No commands are sent if None.

  • lmp (LammpsASELibrary | None) – An existing LAMMPS library instance to reuse. A new instance is created if None.

  • **kwargs – Additional keyword arguments forwarded to LammpsASELibrary when creating a new instance.

Returns:

The LAMMPS library instance after executing all commands.

Return type:

LammpsASELibrary

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