diff --git a/source/lmp/fix_dplr.cpp b/source/lmp/fix_dplr.cpp index 2149b11b0a..3e59c6b2db 100644 --- a/source/lmp/fix_dplr.cpp +++ b/source/lmp/fix_dplr.cpp @@ -1,3 +1,4 @@ +// SPDX-License-Identifier: LGPL-3.0-or-later #include "fix_dplr.h" #include diff --git a/source/lmp/tests/test_dplr.py b/source/lmp/tests/test_dplr.py index 24f39d755b..8da142436b 100644 --- a/source/lmp/tests/test_dplr.py +++ b/source/lmp/tests/test_dplr.py @@ -387,7 +387,9 @@ def test_pair_deepmd_lr(lammps): lammps.special_bonds("lj/coul 1 1 1 angle no") lammps.kspace_style("pppm/dplr 1e-5") lammps.kspace_modify(f"gewald {beta:.2f} diff ik mesh {mesh:d} {mesh:d} {mesh:d}") - lammps.fix(f"0 all dplr model {pb_file.resolve()} type_associate 1 3 bond_type 1 pair_deepmd_index 0") + lammps.fix( + f"0 all dplr model {pb_file.resolve()} type_associate 1 3 bond_type 1 pair_deepmd_index 0" + ) lammps.fix_modify("0 virial yes") lammps.run(0) for ii in range(8): @@ -484,7 +486,9 @@ def test_min_dplr(lammps): lammps.special_bonds("lj/coul 1 1 1 angle no") lammps.kspace_style("pppm/dplr 1e-5") lammps.kspace_modify(f"gewald {beta:.2f} diff ik mesh {mesh:d} {mesh:d} {mesh:d}") - lammps.fix(f"0 all dplr model {pb_file.resolve()} type_associate 1 3 bond_type 1 pair_deepmd_index 0") + lammps.fix( + f"0 all dplr model {pb_file.resolve()} type_associate 1 3 bond_type 1 pair_deepmd_index 0" + ) lammps.fix_modify("0 virial yes") lammps.min_style("cg") lammps.minimize("0 1.0e-6 2 2")