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

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

src/aiida/orm/nodes/data/array/kpoints.py

@@ -226,19 +226,21 @@ def set_cell_from_structure(self, structuredata):
         from aiida.orm.nodes.data.structure import StructureData, has_atomistic
 
         if not isinstance(structuredata, StructureData):
-            error_message  = 'An instance of StructureData or aiida-atomistic StructureData should be passed to ' 'the KpointsData, found instead {}'.format(
-                            structuredata.__class__
-                        )
+            error_message = (
+                'An instance of StructureData or aiida-atomistic StructureData should be passed to '
+                'the KpointsData, found instead {}'.format(structuredata.__class__)
+            )
             if has_atomistic:
                 from aiida_atomistic import StructureData as AtomisticStructureData
+
                 if not isinstance(structuredata, AtomisticStructureData):
                     raise ValueError(error_message)
                 else:
                     cell = structuredata.cell
                     self.set_cell(cell, structuredata.pbc)
             else:
                 raise ValueError(error_message)
-        else:        
+        else:
             cell = structuredata.cell
             self.set_cell(cell, structuredata.pbc)
 

src/aiida/orm/nodes/data/structure.py

@@ -101,6 +101,7 @@ def has_pymatgen():
         return False
     return True
 
+
 def has_atomistic():
     """:return: True if the StructureData and StructureDataMutable from aiida-atomistic module can be imported, False otherwise."""
     try:
@@ -1889,28 +1890,31 @@ def to_atomistic(self):
         Returns the atomistic StructureData version of the orm.StructureData one.
         """
         if not has_atomistic:
-            raise ImportError('aiida-atomistic plugin is not installed, \
-                please install it to have full support for atomistic structures')
+            raise ImportError(
+                'aiida-atomistic plugin is not installed, \
+                please install it to have full support for atomistic structures'
+            )
         else:
             from aiida_atomistic import StructureData as AtomisticStructureData
             from aiida_atomistic import StructureDataMutable as AtomisticStructureDataMutable
-            
+
         atomistic = AtomisticStructureDataMutable()
         atomistic.set_pbc(self.pbc)
         atomistic.set_cell(self.cell)
-        
+
         for site in self.sites:
             atomistic.add_atom(
                 **{
                     'symbols': self.get_kind(site.kind_name).symbol,
                     'masses': self.get_kind(site.kind_name).mass,
                     'positions': site.position,
                     'kinds': site.kind_name,
-                    }
+                }
             )
-            
+
         return AtomisticStructureData.from_mutable(atomistic)
 
+
 class Kind:
     """This class contains the information about the species (kinds) of the system.
 

tests/orm/nodes/data/test_kpoints.py

@@ -15,6 +15,7 @@
 
 skip_atomistic = pytest.mark.skipif(not has_atomistic(), reason='Unable to import aiida-atomistic')
 
+
 class TestKpoints:
     """Test for the `Kpointsdata` class."""
 
@@ -84,17 +85,18 @@ def test_get_kpoints(self):
         assert np.abs(kpt2.get_kpoints() - np.array(kpoints)).sum() == 0.0
         assert np.abs(kpt2.get_kpoints(cartesian=True) - np.array(cartesian_kpoints)).sum() == 0.0
 
+
 @skip_atomistic
 class TestKpointsAtomisticStructureData:
     """Test for the `Kpointsdata` class using the new atomistic StructureData."""
 
     @pytest.fixture(autouse=True)
     def init_profile(self):
         """Initialize the profile."""
-
-        from aiida_atomistic import StructureDataMutable
+
         from aiida_atomistic import StructureData as AtomisticStructureData
-
+        from aiida_atomistic import StructureDataMutable
+
         alat = 5.430  # angstrom
         cell = [
             [
@@ -157,4 +159,4 @@ def test_get_kpoints(self):
         kpt.store()
         kpt2 = load_node(kpt.pk)
         assert np.abs(kpt2.get_kpoints() - np.array(kpoints)).sum() == 0.0
-        assert np.abs(kpt2.get_kpoints(cartesian=True) - np.array(cartesian_kpoints)).sum() == 0.0
+        assert np.abs(kpt2.get_kpoints(cartesian=True) - np.array(cartesian_kpoints)).sum() == 0.0

tests/test_dataclasses.py

@@ -26,9 +26,9 @@
     get_formula,
     get_pymatgen_version,
     has_ase,
+    has_atomistic,
     has_pymatgen,
     has_spglib,
-    has_atomistic,
 )
 
 
@@ -1852,6 +1852,7 @@ def test_clone(self):
         for i in range(3):
             assert round(abs(c.sites[1].position[i] - 1.0), 7) == 0
 
+
 @skip_atomistic
 class TestAtomisticStructureData:
     """Tests the creation of StructureData objects (cell and pbc), and its conversion to the new atomistic StructureData."""
@@ -1874,6 +1875,7 @@ def test_to_atomistic(self):
         assert structure.properties.sites[0].positions == list(legacy.sites[0].position)
         assert structure.properties.cell == legacy.cell
 
+
 class TestStructureDataFromAse:
     """Tests the creation of Sites from/to a ASE object."""