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

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

structuretoolkit/analyse/__init__.py

@@ -31,10 +31,14 @@
 
 try:
     from structuretoolkit.analyse.fitsnap import (
-        get_snap_descriptor_derivatives as get_snap_descriptor_derivatives_fitsnap,
-        get_ace_descriptor_derivatives as get_ace_descriptor_derivatives_fitsnap,
         get_ace_descriptor_derivatives,
     )
+    from structuretoolkit.analyse.fitsnap import (
+        get_ace_descriptor_derivatives as get_ace_descriptor_derivatives_fitsnap,
+    )
+    from structuretoolkit.analyse.fitsnap import (
+        get_snap_descriptor_derivatives as get_snap_descriptor_derivatives_fitsnap,
+    )
 except ImportError:
     pass
 

structuretoolkit/analyse/fitsnap.py

@@ -1,8 +1,10 @@
-from ase.atoms import Atoms
-from typing import Optional, Union
 import random
+from typing import Optional, Union
+
 import numpy as np
+from ase.atoms import Atoms
 from fitsnap3lib.fitsnap import FitSnap
+
 from structuretoolkit.analyse.snap import _get_lammps_compatible_cell
 
 

tests/test_fitsnap.py

@@ -29,13 +29,11 @@ def setUpClass(cls):
         cls.bzeroflag = False
         cls.quadraticflag = False
         cls.radelem = [4.0]
-        cls.type = ['Cu']
+        cls.type = ["Cu"]
         cls.wj = [1.0]
 
     def test_get_snap_descriptor_derivatives(self):
-        n_coeff = len(stk.analyse.get_snap_descriptor_names(
-            twojmax=self.twojmax
-        ))
+        n_coeff = len(stk.analyse.get_snap_descriptor_names(twojmax=self.twojmax))
         mat_a = get_snap_descriptor_derivatives(
             structure=self.structure,
             atom_types=self.type,