Merge branch 'lmp-pimd' of github.com:zjgemi/dpgen2 into lmp-pimd

deepmodeling · Oct 3, 2024 · 13ab3aa · 13ab3aa
2 parents 1ba5fff + 679035f
commit 13ab3aa
Showing 1 changed file with 3 additions and 4 deletions.
diff --git a/dpgen2/exploration/task/lmp_template_task_group.py b/dpgen2/exploration/task/lmp_template_task_group.py
@@ -182,10 +182,9 @@ def revise_lmp_input_dump(lmp_lines, trj_freq, pimd_bead=None):
     lmp_traj_file_name = (
         lmp_pimd_traj_name % pimd_bead if pimd_bead is not None else lmp_traj_name
     )
-    lmp_lines[idx] = (
-        f"dump            dpgen_dump all custom %d {lmp_traj_file_name} id type x y z"
-        % trj_freq
-    )
+    lmp_lines[
+        idx
+    ] = f"dump            dpgen_dump all custom {trj_freq} {lmp_traj_file_name} id type x y z"
     return lmp_lines