[pre-commit.ci] auto fixes from pre-commit.com hooks

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deepmodeling · Nov 1, 2024 · 4f9d0e5 · 4f9d0e5
1 parent 27b6087
commit 4f9d0e5
Showing 1 changed file with 19 additions and 17 deletions.
diff --git a/dpgen/generator/run.py b/dpgen/generator/run.py
@@ -1005,7 +1005,9 @@ def find_only_one_key(lmp_lines, key):
     return found[0]
 
 
-def revise_lmp_input_model(lmp_lines, task_model_list, trj_freq, deepmd_version="1", use_ele_temp=0):
+def revise_lmp_input_model(
+    lmp_lines, task_model_list, trj_freq, deepmd_version="1", use_ele_temp=0
+):
     idx = find_only_one_key(lmp_lines, ["pair_style", "deepmd"])
     graph_list = " ".join(task_model_list)
     if Version(deepmd_version) < Version("1"):
@@ -1015,21 +1017,21 @@ def revise_lmp_input_model(lmp_lines, task_model_list, trj_freq, deepmd_version=
         )
     else:
         if use_ele_temp == 0:
-                lmp_lines[idx] = (
-                    "pair_style      deepmd %s out_freq %d out_file model_devi.out\n"
-                    % (
-                        graph_list,
-                        trj_freq,
-                    )
+            lmp_lines[idx] = (
+                "pair_style      deepmd %s out_freq %d out_file model_devi.out\n"
+                % (
+                    graph_list,
+                    trj_freq,
                 )
+            )
         elif use_ele_temp == 1:
-                lmp_lines[idx] = (
-                    "pair_style      deepmd %s out_freq %d out_file model_devi.out fparam ${ELE_TEMP}\n"
-                    % (
-                        graph_list,
-                        trj_freq,
-                    )
-                )                
+            lmp_lines[idx] = (
+                "pair_style      deepmd %s out_freq %d out_file model_devi.out fparam ${ELE_TEMP}\n"
+                % (
+                    graph_list,
+                    trj_freq,
+                )
+            )
     return lmp_lines
 
 
@@ -1405,7 +1407,7 @@ def _make_model_devi_revmat(iter_index, jdata, mdata, conf_systems):
                                 task_model_list,
                                 trj_freq,
                                 deepmd_version=deepmd_version,
-                                use_ele_temp=use_ele_temp
+                                use_ele_temp=use_ele_temp,
                             )
                     else:
                         if len(lmp_lines[template_pair_deepmd_idx].split()) != (
@@ -1426,7 +1428,7 @@ def _make_model_devi_revmat(iter_index, jdata, mdata, conf_systems):
                                 task_model_list,
                                 trj_freq,
                                 deepmd_version=deepmd_version,
-                                use_ele_temp=use_ele_temp
+                                use_ele_temp=use_ele_temp,
                             )
                 # use revise_lmp_input_model to raise error message if "part_style" or "deepmd" not found
                 else:
@@ -1435,7 +1437,7 @@ def _make_model_devi_revmat(iter_index, jdata, mdata, conf_systems):
                         task_model_list,
                         trj_freq,
                         deepmd_version=deepmd_version,
-                        use_ele_temp=use_ele_temp
+                        use_ele_temp=use_ele_temp,
                     )
 
                 lmp_lines = revise_lmp_input_dump(