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

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Author: pre-commit-ci[bot]

dpdata/abacus/scf.py

@@ -257,34 +257,34 @@ def parse_stru_pos(pos_line):
 
     return pos, move, velocity, magmom, angle1, angle2, constrain, lambda1
 
-def get_atom_mag_cartesian(atommag,angle1, angle2):
-    '''Transform atommag, angle1, angle2 to magmom in cartesian coordinates.
-    
+
+def get_atom_mag_cartesian(atommag, angle1, angle2):
+    """Transform atommag, angle1, angle2 to magmom in cartesian coordinates.
+
     Parameters
     ----------
     atommag : float/list of float/None
         Atom magnetic moment.
     angle1 : float/None
         value of angle1.
     angle2 : float/None
-        value of angle2.   
-    
+        value of angle2.
     ABACUS support defining mag, angle1, angle2 at the same time.
     angle1 is the angle between z-axis and real spin (in degrees).
-    angle2 is the angle between x-axis and real spin projection in xy-plane (in degrees). 
+    angle2 is the angle between x-axis and real spin projection in xy-plane (in degrees).
     If only mag is defined, then transfer it to magmom directly.
     And if mag, angle1, angle2 are defined, then mag is only the norm of magmom, and the direction is defined by angle1 and angle2.
-    '''
+    """
     if atommag is None:
         return None
     if not (isinstance(atommag, list) or isinstance(atommag, float)):
         raise RuntimeError(f"Invalid atommag: {atommag}")
-    
+
     if angle1 is None and angle2 is None:
         if isinstance(atommag, list):
             return atommag
         else:
-            return [0,0,atommag]
+            return [0, 0, atommag]
     else:
         a1 = 0
         a2 = 0
@@ -296,10 +296,12 @@ def get_atom_mag_cartesian(atommag,angle1, angle2):
             mag_norm = np.linalg.norm(atommag)
         else:
             mag_norm = atommag
-        return [mag_norm*np.sin(np.radians(a1))*np.cos(np.radians(a2)),
-                    mag_norm*np.sin(np.radians(a1))*np.sin(np.radians(a2)),
-                    mag_norm*np.cos(np.radians(a1))]
-    
+        return [
+            mag_norm * np.sin(np.radians(a1)) * np.cos(np.radians(a2)),
+            mag_norm * np.sin(np.radians(a1)) * np.sin(np.radians(a2)),
+            mag_norm * np.cos(np.radians(a1)),
+        ]
+
 
 def get_coords(celldm, cell, geometry_inlines, inlines=None):
     coords_lines = get_stru_block(geometry_inlines, "ATOMIC_POSITIONS")
@@ -319,7 +321,7 @@ def get_coords(celldm, cell, geometry_inlines, inlines=None):
     line_idx = 1  # starting line of first element
     for it in range(ntype):
         atom_names.append(coords_lines[line_idx].split()[0])
-        atom_type_mag = float(coords_lines[line_idx+1].split()[0])
+        atom_type_mag = float(coords_lines[line_idx + 1].split()[0])
         line_idx += 2
         atom_numbs.append(int(coords_lines[line_idx].split()[0]))
         line_idx += 1
@@ -346,11 +348,11 @@ def get_coords(celldm, cell, geometry_inlines, inlines=None):
             velocity.append(ivelocity)
             sc.append(iconstrain)
             lambda_.append(ilambda1)
-            
+
             # calculate the magnetic moment in cartesian coordinates
             mag = get_atom_mag_cartesian(imagmom, iangle1, iangle2)
             if mag is None:
-                mag = [0,0,atom_type_mag]
+                mag = [0, 0, atom_type_mag]
             mags.append(mag)
 
             line_idx += 1
@@ -524,11 +526,12 @@ def get_frame(fname):
         outlines = fp.read().split("\n")
 
     celldm, cell = get_cell(geometry_inlines)
-    atom_names, natoms, types, coords, move, magmom = get_coords( # here the magmom is the initial magnetic moment in STRU
-        celldm, cell, geometry_inlines, inlines
+    atom_names, natoms, types, coords, move, magmom = (
+        get_coords(  # here the magmom is the initial magnetic moment in STRU
+            celldm, cell, geometry_inlines, inlines
+        )
     )
-    
-    
+
     magmom, magforce = get_mag_force(outlines)
     if len(magmom) > 0:
         magmom = magmom[-1:]

tests/test_abacus_spin.py

@@ -155,23 +155,19 @@ def test_md(self):
         np.testing.assert_almost_equal(
             data["mag_forces"], sys2.data["mag_forces"], decimal=8
         )
-        
+
     def test_read_stru_spin(self):
         mysys = dpdata.System("abacus.spin/STRU.spin", fmt="abacus/stru")
         self.assertTrue("spins" in mysys.data)
         print(mysys.data["spins"])
-        
+
         """
     0.0000000000     0.000000000     0.000000000 mag 0 0 2
     0.1000000000     0.1000000000     0.1000000000 mag 3
     0.2000000000     0.2000000000     0.2000000000 mag 3 angle1 90
     0.3000000000     0.3000000000     0.3000000000 mag 3 4 0 angle1 90 angle2 90
         """
-        np.testing.assert_almost_equal(mysys.data["spins"][0][0],[0,0,2],decimal=8)
-        np.testing.assert_almost_equal(mysys.data["spins"][0][1],[0,0,3],decimal=8)
-        np.testing.assert_almost_equal(mysys.data["spins"][0][2],[3,0,0],decimal=8)
-        np.testing.assert_almost_equal(mysys.data["spins"][0][3],[0,5,0],decimal=8)
-        
-        
-        
-        
+        np.testing.assert_almost_equal(mysys.data["spins"][0][0], [0, 0, 2], decimal=8)
+        np.testing.assert_almost_equal(mysys.data["spins"][0][1], [0, 0, 3], decimal=8)
+        np.testing.assert_almost_equal(mysys.data["spins"][0][2], [3, 0, 0], decimal=8)
+        np.testing.assert_almost_equal(mysys.data["spins"][0][3], [0, 5, 0], decimal=8)