From 66b1de0eb9309607b56451c028456e4552f04e22 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 5 Nov 2024 09:06:14 +0000 Subject: [PATCH] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- source/lmp/fix_dplr.cpp | 1 + source/lmp/tests/test_dplr.py | 8 ++++++-- 2 files changed, 7 insertions(+), 2 deletions(-) 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")