Support keywords of pair_style for LmpTemplateTaskGroup

Signed-off-by: zjgemi <liuxin_zijian@163.com>
zjgemi · Aug 22, 2024 · 925108b · 925108b
1 parent 4967951
commit 925108b
Showing 1 changed file with 5 additions and 1 deletion.
diff --git a/dpgen2/exploration/task/lmp_template_task_group.py b/dpgen2/exploration/task/lmp_template_task_group.py
@@ -140,10 +140,14 @@ def find_only_one_key(lmp_lines, key):
 
 def revise_lmp_input_model(lmp_lines, task_model_list, trj_freq, deepmd_version="1"):
  idx = find_only_one_key(lmp_lines, ["pair_style", "deepmd"])
+ keywords = ""
+ for arg in lmp_lines[idx].split()[2:]:
+ keywords += " " + arg
  graph_list = " ".join(task_model_list)
- lmp_lines[idx] = "pair_style deepmd %s out_freq %d out_file model_devi.out" % (
+ lmp_lines[idx] = "pair_style deepmd %s out_freq %d out_file model_devi.out%s" % (
  graph_list,
  trj_freq,
+ keywords,
  )
  return lmp_lines