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

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

pylammpsmpi/mpi/lmpmpi.py

@@ -207,7 +207,7 @@ def gather_atoms(job, funct_args):
     # number of atoms - first dimension
     val = list(val)
     dim = atom_properties[name]["dim"]
-    data = [val[x:x + dim] for x in range(0, len(val), dim)] if dim > 1 else list(val)
+    data = [val[x : x + dim] for x in range(0, len(val), dim)] if dim > 1 else list(val)
     return np.array(data)
 
 
@@ -230,7 +230,7 @@ def gather_atoms_concat(job, funct_args):
     # number of atoms - first dimension
     val = list(val)
     dim = atom_properties[name]["dim"]
-    data = [val[x:x + dim] for x in range(0, len(val), dim)] if dim > 1 else list(val)
+    data = [val[x : x + dim] for x in range(0, len(val), dim)] if dim > 1 else list(val)
     return np.array(data)
 
 
@@ -264,7 +264,7 @@ def gather_atoms_subset(job, funct_args):
     # number of atoms - first dimension
     val = list(val)
     dim = atom_properties[name]["dim"]
-    data = [val[x:x + dim] for x in range(0, len(val), dim)] if dim > 1 else list(val)
+    data = [val[x : x + dim] for x in range(0, len(val), dim)] if dim > 1 else list(val)
     return np.array(data)
 
 

pylammpsmpi/wrapper/ase.py

@@ -142,7 +142,8 @@ def interactive_cells_setter(self, cell: np.ndarray) -> None:
         lx, ly, lz, xy, xz, yz = self._prism.get_lammps_prism()
         if not _check_ortho_prism(prism=self._prism):
             warnings.warn(
-                "Warning: setting upper trangular matrix might slow down the calculation", stacklevel=2
+                "Warning: setting upper trangular matrix might slow down the calculation",
+                stacklevel=2,
             )
 
         is_skewed = cell_is_skewed(cell=cell, tolerance=1.0e-8)
@@ -221,7 +222,8 @@ def interactive_structure_setter(
         self._prism = Prism(structure.cell)
         if not _check_ortho_prism(prism=self._prism):
             warnings.warn(
-                "Warning: setting upper trangular matrix might slow down the calculation", stacklevel=2
+                "Warning: setting upper trangular matrix might slow down the calculation",
+                stacklevel=2,
             )
         xhi, yhi, zhi, xy, xz, yz = self._prism.get_lammps_prism()
         if self._prism.is_skewed():