diff --git a/src/lammpsparser/compatibility/file.py b/src/lammpsparser/compatibility/file.py index d743a98..6ad36dc 100644 --- a/src/lammpsparser/compatibility/file.py +++ b/src/lammpsparser/compatibility/file.py @@ -24,7 +24,7 @@ def lammps_file_interface_function( calc_mode: str = "static", calc_kwargs: Optional[dict] = None, units: str = "metal", - lmp_command: str = "mpiexec -n 1 --oversubscribe lmp_mpi -in lmp.in", + lmp_command: Optional[str] = None, resource_path: Optional[str] = None, input_control_file: Optional[dict] = None, write_restart_file: bool = False, @@ -93,6 +93,12 @@ def lammps_file_interface_function( else: calc_kwargs = calc_kwargs.copy() + if lmp_command is None: + lmp_command = ( + os.getenv("ASE_LAMMPSRUN_COMMAND", "mpiexec -n 1 --oversubscribe lmp_mpi") + + " -in lmp.in" + ) + os.makedirs(working_directory, exist_ok=True) potential_lst, potential_replace, species = _get_potential( potential=potential, resource_path=resource_path