Linting

ipi/engine/forcefields.py

@@ -26,7 +26,11 @@
 from ipi.utils.units import unit_to_internal
 from ipi.utils.distance import vector_separation
 from ipi.pes import __drivers__
-from ipi.utils.mathtools import get_rotation_quadrature_legendre, get_rotation_quadrature_lebedev, random_rotation
+from ipi.utils.mathtools import (
+    get_rotation_quadrature_legendre,
+    get_rotation_quadrature_lebedev,
+    random_rotation,
+)
 
 plumed = None
 
@@ -1463,7 +1467,7 @@ def __init__(
         random=False,
         inversion=False,
         grid_order=1,
-        grid_mode="lebedev"
+        grid_mode="lebedev",
     ):
         super(FFRotations, self).__init__(
             latency,
@@ -1489,10 +1493,13 @@ def __init__(
             self._rotations = get_rotation_quadrature_legendre(self.grid_order)
         else:
             raise ValueError(f"Invalid quadrature {self.grid_mode}")
-        info(f"""
+        info(
+            f"""
 # Generating {self.grid_mode} rotation quadrature of order {self.grid_order}.
 # Grid contains {len(self._rotations)} proper rotations.
-""", verbosity.low)
+""",
+            verbosity.low,
+        )
 
     def queue(self, atoms, cell, reqid=-1):
 

ipi/inputs/forcefields.py

@@ -969,7 +969,6 @@ class InputFFRotations(InputFFSocket):
         },
     )
 
-
     fields["inversion"] = (
         InputValue,
         {

ipi/utils/mathtools.py

@@ -312,6 +312,7 @@ def det_ut3x3(h):
 
 MINSERIES = 1e-8
 
+
 def exp_ut3x3(h):
     """Computes the matrix exponential for a 3x3 upper-triangular matrix.
 
@@ -617,7 +618,8 @@ def get_rotation_quadrature_legendre(L):
 
     return quads
 
-def get_rotation_quadrature_lebedev(L):    
+
+def get_rotation_quadrature_lebedev(L):
     with resources.path("ipi.utils", "lebedev_grids.npy") as file_path:
         lebedev = np.load(file_path, allow_pickle=True).item()
     if not L in lebedev:
@@ -627,10 +629,11 @@ def get_rotation_quadrature_lebedev(L):
     for theta_index in range(0, L):
         theta = 2 * np.pi * theta_index / L
         for w, v, weight in leb_quad:
-            angles = [theta, v, w] # [w, v, theta]
+            angles = [theta, v, w]  # [w, v, theta]
             rotation_matrix = euler_zxz_to_matrix(*angles)
             quads.append((rotation_matrix, weight, angles))
-    return quads   
+    return quads
+
 
 def random_rotation(prng, improper=True):
     """Generates a (uniform) random rotation matrix"""