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

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dpgen2/exploration/task/lmp/lmp_input.py

@@ -101,10 +101,17 @@ def make_lmp_input(
     graph_list = ""
     for ii in graphs:
         graph_list += ii + " "
-    model_devi_file_name = lmp_pimd_model_devi_name % pimd_bead if pimd_bead is not None else lmp_model_devi_name
+    model_devi_file_name = (
+        lmp_pimd_model_devi_name % pimd_bead
+        if pimd_bead is not None
+        else lmp_model_devi_name
+    )
     if Version(deepmd_version) < Version("1"):
         # 0.x
-        ret += "pair_style      deepmd %s ${THERMO_FREQ} %s\n" % (graph_list, model_devi_file_name)
+        ret += "pair_style      deepmd %s ${THERMO_FREQ} %s\n" % (
+            graph_list,
+            model_devi_file_name,
+        )
     else:
         # 1.x
         keywords = ""
@@ -118,9 +125,10 @@ def make_lmp_input(
             keywords += "fparam ${ELE_TEMP}"
         if ele_temp_a is not None:
             keywords += "aparam ${ELE_TEMP}"
-        ret += (
-            "pair_style      deepmd %s out_freq ${THERMO_FREQ} out_file %s %s\n"
-            % (graph_list, model_devi_file_name, keywords)
+        ret += "pair_style      deepmd %s out_freq ${THERMO_FREQ} out_file %s %s\n" % (
+            graph_list,
+            model_devi_file_name,
+            keywords,
         )
     ret += "pair_coeff      * *\n"
     ret += "\n"
@@ -129,7 +137,9 @@ def make_lmp_input(
     if trj_seperate_files:
         ret += "dump            1 all custom ${DUMP_FREQ} traj/*.lammpstrj id type x y z fx fy fz\n"
     else:
-        lmp_traj_file_name = lmp_pimd_traj_name % pimd_bead if pimd_bead is not None else lmp_traj_name
+        lmp_traj_file_name = (
+            lmp_pimd_traj_name % pimd_bead if pimd_bead is not None else lmp_traj_name
+        )
         ret += (
             "dump            1 all custom ${DUMP_FREQ} %s id type x y z fx fy fz\n"
             % lmp_traj_file_name

dpgen2/exploration/task/lmp_template_task_group.py

@@ -63,7 +63,9 @@ def set_lmp(
             self.extra_pair_style_args,
             self.pimd_bead,
         )
-        self.lmp_template = revise_lmp_input_dump(self.lmp_template, self.traj_freq, self.pimd_bead)
+        self.lmp_template = revise_lmp_input_dump(
+            self.lmp_template, self.traj_freq, self.pimd_bead
+        )
         if plm_template_fname is not None:
             self.plm_template = Path(plm_template_fname).read_text().split("\n")
             self.plm_set = True
@@ -150,28 +152,36 @@ def find_only_one_key(lmp_lines, key):
 
 
 def revise_lmp_input_model(
-    lmp_lines, task_model_list, trj_freq, extra_pair_style_args="", pimd_bead=None, deepmd_version="1"
+    lmp_lines,
+    task_model_list,
+    trj_freq,
+    extra_pair_style_args="",
+    pimd_bead=None,
+    deepmd_version="1",
 ):
     idx = find_only_one_key(lmp_lines, ["pair_style", "deepmd"])
     if extra_pair_style_args:
         extra_pair_style_args = " " + extra_pair_style_args
     graph_list = " ".join(task_model_list)
-    model_devi_file_name = lmp_pimd_model_devi_name % pimd_bead if pimd_bead is not None else lmp_model_devi_name
-    lmp_lines[idx] = (
-        "pair_style      deepmd %s out_freq %d out_file %s%s"
-        % (
-            graph_list,
-            trj_freq,
-            model_devi_file_name,
-            extra_pair_style_args,
-        )
+    model_devi_file_name = (
+        lmp_pimd_model_devi_name % pimd_bead
+        if pimd_bead is not None
+        else lmp_model_devi_name
+    )
+    lmp_lines[idx] = "pair_style      deepmd %s out_freq %d out_file %s%s" % (
+        graph_list,
+        trj_freq,
+        model_devi_file_name,
+        extra_pair_style_args,
     )
     return lmp_lines
 
 
 def revise_lmp_input_dump(lmp_lines, trj_freq, pimd_bead=None):
     idx = find_only_one_key(lmp_lines, ["dump", "dpgen_dump"])
-    lmp_traj_file_name = lmp_pimd_traj_name % pimd_bead if pimd_bead is not None else lmp_traj_name
+    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

tests/op/test_run_lmp.py

@@ -294,7 +294,8 @@ class TestMergePIMDFiles(unittest.TestCase):
     def test_merge_pimd_files(self):
         for i in range(1, 3):
             with open("traj.%s.dump" % i, "w") as f:
-                f.write("""ITEM: TIMESTEP
+                f.write(
+                    """ITEM: TIMESTEP
 0
 ITEM: NUMBER OF ATOMS
 3
@@ -318,13 +319,16 @@ def test_merge_pimd_files(self):
 1 8 7.23103 0.814939 4.59892
 2 1 7.96453 0.61699 5.19158
 3 1 6.43661 0.370311 5.09854
-""")
+"""
+                )
         for i in range(1, 3):
             with open("model_devi.%s.out" % i, "w") as f:
-                f.write("""#       step         max_devi_v         min_devi_v         avg_devi_v         max_devi_f         min_devi_f         avg_devi_f
+                f.write(
+                    """#       step         max_devi_v         min_devi_v         avg_devi_v         max_devi_f         min_devi_f         avg_devi_f
            0       9.023897e-17       3.548771e-17       5.237314e-17       8.196123e-16       1.225653e-16       3.941002e-16
           10       1.081667e-16       4.141596e-17       7.534462e-17       9.070597e-16       1.067947e-16       4.153524e-16
-""")
+"""
+                )
 
         merge_pimd_files()
         self.assertTrue(os.path.exists(lmp_traj_name))
@@ -335,6 +339,13 @@ def test_merge_pimd_files(self):
         assert model_devi.shape[0] == 4
 
     def tearDown(self):
-        for f in [lmp_traj_name, "traj.1.dump", "traj.2.dump", lmp_model_devi_name, "model_devi.1.out", "model_devi.2.out"]:
+        for f in [
+            lmp_traj_name,
+            "traj.1.dump",
+            "traj.2.dump",
+            lmp_model_devi_name,
+            "model_devi.1.out",
+            "model_devi.2.out",
+        ]:
             if os.path.exists(f):
                 os.remove(f)