From 18aa5d2f29723acfe6590fbe5f5459f60b44ca34 Mon Sep 17 00:00:00 2001 From: Jan Janssen Date: Fri, 20 Feb 2026 16:29:03 +0100 Subject: [PATCH 1/2] Use ASE_LAMMPSRUN_COMMAND as a fallback option --- src/lammpsparser/compatibility/file.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/lammpsparser/compatibility/file.py b/src/lammpsparser/compatibility/file.py index d743a98..c8c06b3 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 +93,9 @@ 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 From 0f1e6c13d5ae9edb7f8a93988d2276ca5854aa29 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 20 Feb 2026 15:31:06 +0000 Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- src/lammpsparser/compatibility/file.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/src/lammpsparser/compatibility/file.py b/src/lammpsparser/compatibility/file.py index c8c06b3..6ad36dc 100644 --- a/src/lammpsparser/compatibility/file.py +++ b/src/lammpsparser/compatibility/file.py @@ -94,7 +94,10 @@ def lammps_file_interface_function( 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" + 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(