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

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deepmodeling · Oct 26, 2024 · 9eb7227 · 9eb7227
1 parent e0e6ae2
commit 9eb7227
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Showing 5 changed files with 13 additions and 16 deletions.
diff --git a/dpdata/abacus/scf.py b/dpdata/abacus/scf.py
@@ -669,7 +669,7 @@ def ndarray2list(i):
 
     if mag is None and data.get("spins") is not None and len(data["spins"]) > 0:
         mag = data["spins"][frame_idx]
-    
+
     if move is None and data.get("move", None) is not None and len(data["move"]) > 0:
         move = data["move"]
 

diff --git a/dpdata/vasp/poscar.py b/dpdata/vasp/poscar.py
@@ -113,10 +113,7 @@ def from_system_data(system, f_idx=0, skip_zeros=True):
         line = f"{ii_posi[0]:15.10f} {ii_posi[1]:15.10f} {ii_posi[2]:15.10f}"
         if len(move) > 0:
             move_flags = move[idx]
-            if (
-                isinstance(move_flags, list)
-                and len(move_flags) == 3
-            ):
+            if isinstance(move_flags, list) and len(move_flags) == 3:
                 line += " " + " ".join(["T" if flag else "F" for flag in move_flags])
             elif isinstance(move_flags, (int, float, bool)):
                 line += " " + " ".join(["T" if move_flags else "F"] * 3)

diff --git a/tests/test_abacus_stru_dump.py b/tests/test_abacus_stru_dump.py
@@ -102,15 +102,15 @@ def test_dump_spin(self):
 5.499851012568 4.003388899277 5.342621842622 0 0 0 mag 3.000000000000 3.000000000000 3.000000000000
 """
         self.assertTrue(stru_ref in c)
-    
+
     def test_dump_move_from_vasp(self):
         self.system = dpdata.System()
         self.system.from_vasp_poscar(os.path.join("poscars", "POSCAR.oh.c"))
         self.system.to("abacus/stru", "STRU_tmp")
         assert os.path.isfile("STRU_tmp")
         with open("STRU_tmp") as f:
             c = f.read()
-        
+
         stru_ref = """O
 0.0
 1
@@ -121,12 +121,14 @@ def test_dump_move_from_vasp(self):
 1.262185604418 0.701802783513 0.551388341420 0 0 0
 """
         self.assertTrue(stru_ref in c)
-
-        self.system.to("abacus/stru", "STRU_tmp", move=[[True, False, True], [False, True, False]])
+
+        self.system.to(
+            "abacus/stru", "STRU_tmp", move=[[True, False, True], [False, True, False]]
+        )
         assert os.path.isfile("STRU_tmp")
         with open("STRU_tmp") as f:
             c = f.read()
-        
+
         stru_ref = """O
 0.0
 1
@@ -137,9 +139,7 @@ def test_dump_move_from_vasp(self):
 1.262185604418 0.701802783513 0.551388341420 0 1 0
 """
         self.assertTrue(stru_ref in c)
-
-
-
+
 
 class TestABACUSParseStru(unittest.TestCase):
     def test_parse_stru_post(self):

diff --git a/tests/test_vasp_poscar_dump.py b/tests/test_vasp_poscar_dump.py
@@ -40,10 +40,10 @@ def test_dump_move_flags(self):
         tmp_system.to_vasp_poscar("tmp.POSCAR")
         self.system = dpdata.System()
         self.system.from_vasp_poscar("tmp.POSCAR")
-        with open("tmp.POSCAR", "r") as f:
+        with open("tmp.POSCAR") as f:
             content = f.read()
 
-        stru_ref = f"""Cartesian
+        stru_ref = """Cartesian
    0.0000000000    0.0000000000    0.0000000000 T T F
    1.2621856044    0.7018027835    0.5513883414 F F F
 """

diff --git a/tests/test_vasp_poscar_to_system.py b/tests/test_vasp_poscar_to_system.py
@@ -13,7 +13,7 @@ class TestPOSCARCart(unittest.TestCase, TestPOSCARoh):
     def setUp(self):
         self.system = dpdata.System()
         self.system.from_vasp_poscar(os.path.join("poscars", "POSCAR.oh.c"))
-    
+
     def test_move_flags(self):
         expected = np.array([[True, True, False], [False, False, False]])
         self.assertTrue(np.array_equal(self.system["move"], expected))