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

for more information, see https://pre-commit.ci

Author: pre-commit-ci[bot]

dpdata/formats/abacus/stru.py

@@ -498,12 +498,24 @@ def get_frame_from_stru(stru):
     for i in atom_names:
         if i not in uniq_name:
             uniq_name.append(i)
-            uniq_atom_num.append(sum([atom_numbs[j] for j in range(len(atom_names)) if atom_names[j] == i]))
+            uniq_atom_num.append(
+                sum(
+                    [
+                        atom_numbs[j]
+                        for j in range(len(atom_names))
+                        if atom_names[j] == i
+                    ]
+                )
+            )
     data = {
         "atom_names": uniq_name,
         "atom_numbs": uniq_atom_num,
         "atom_types": np.array(
-            [uniq_name.index(atom_names[i]) for i in range(len(atom_numbs)) for j in range(atom_numbs[i])]
+            [
+                uniq_name.index(atom_names[i])
+                for i in range(len(atom_numbs))
+                for j in range(atom_numbs[i])
+            ]
         ),
         "masses": np.array([masses[atom_names.index(i)] for i in uniq_name]),
         "pp_files": [pp_files[atom_names.index(i)] for i in uniq_name],

tests/test_abacus_stru_dump.py

@@ -281,7 +281,8 @@ def test_dump_stru_with_repeat_atomtype(self):
         with open("STRU_tmp") as f:
             c = f.read()
         self.assertTrue(
-            "ATOMIC_SPECIES\nC 12.000 C_ONCV_PBE-1.0.upf\nH 1.000 H_ONCV_PBE-1.0.upf" in c
+            "ATOMIC_SPECIES\nC 12.000 C_ONCV_PBE-1.0.upf\nH 1.000 H_ONCV_PBE-1.0.upf"
+            in c
         )
         self.assertTrue("H\n0.0\n4\n" in c)
         os.remove("STRU_tmp")