matcalc.backend._lammps module

run_lammps(structure: Structure | Atoms, calculator: Calculator, *, relax_atoms: bool = False, relax_cell: bool = False, optimizer: str = 'FIRE', max_steps: int = 500, traj_file: str | None = None, interval: int = 1, fmax: float = 0.1, cell_filter: str | None = None) → SimulationResult[source]

Run LAMMPS calculation using the given structure and calculator.

Parameters: structure (Structure|Atoms): The input structure to calculate potential energy, forces, and stress. calculator (Calculator): The calculator object to use for the calculation.

Returns: PESResult: Object containing potential energy, forces, and stress of the input structure.