From 573ecb54ab36b98aeba43e727e4ac16763b96a5c Mon Sep 17 00:00:00 2001 From: kiwi <46419582+wankiwi@users.noreply.github.com> Date: Sun, 8 Jan 2023 19:07:48 +0800 Subject: [PATCH 1/2] Update lammps.py Signed-off-by: kiwi <46419582+wankiwi@users.noreply.github.com> --- dpgen/generator/lib/lammps.py | 1 + 1 file changed, 1 insertion(+) diff --git a/dpgen/generator/lib/lammps.py b/dpgen/generator/lib/lammps.py index 62cdbe291..da8f3aeb8 100644 --- a/dpgen/generator/lib/lammps.py +++ b/dpgen/generator/lib/lammps.py @@ -92,6 +92,7 @@ def make_lammps_input(ensemble, model_devi_merge_traj = jdata.get('model_devi_merge_traj', False) if(model_devi_merge_traj is True): ret+= "dump 1 all custom ${DUMP_FREQ} all.lammpstrj id type x y z fx fy fz\n" + ret+= "if \"${restart} > 0\" then \"dump_modify 1 append yes\"\n" else: ret+= "dump 1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z fx fy fz\n" ret+= "restart 10000 dpgen.restart\n" From 8ad40b2a5cece46d8c7fd1802a9ae1dd084808a8 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 27 Jan 2023 17:51:17 +0000 Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- dpgen/generator/lib/lammps.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/dpgen/generator/lib/lammps.py b/dpgen/generator/lib/lammps.py index 96ef9ab55..a640af4e8 100644 --- a/dpgen/generator/lib/lammps.py +++ b/dpgen/generator/lib/lammps.py @@ -108,7 +108,7 @@ def make_lammps_input( model_devi_merge_traj = jdata.get("model_devi_merge_traj", False) if model_devi_merge_traj is True: ret += "dump 1 all custom ${DUMP_FREQ} all.lammpstrj id type x y z fx fy fz\n" - ret+= "if \"${restart} > 0\" then \"dump_modify 1 append yes\"\n" + ret += 'if "${restart} > 0" then "dump_modify 1 append yes"\n' else: ret += "dump 1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z fx fy fz\n" ret += "restart 10000 dpgen.restart\n"