Linter

ipi/engine/cell.py

@@ -95,7 +95,7 @@ def array_pbc(self, pos):
            system box.
         """
 
-        s = dstrip(pos).copy().reshape(-1,3)
+        s = dstrip(pos).copy().reshape(-1, 3)
 
         s = np.dot(dstrip(self.ih), s.T)
         s = s - np.round(s)
@@ -145,7 +145,7 @@ def __init__(self, h=None):
 
         Args:
            h: Optional array giving the initial lattice vector matrix. The
-              reference cell matrix is set equal to this. 
+              reference cell matrix is set equal to this.
         """
 
         if h is None:

ipi/engine/forcefields.py

@@ -1422,28 +1422,29 @@ def queue(self, atoms, cell, reqid=-1):
             R_random = np.eye(3)
 
         for R, w in self._rotations:
-            R = R@R_random
+            R = R @ R_random
             rot_atoms = atoms.clone()
             # NB we need generic cell orientation
-            rot_cell = GenericCell(R@dstrip(cell.h).copy())
-            rot_atoms.q[:] = (dstrip(rot_atoms.q).reshape(-1,3)@R.T).flatten()            
+            rot_cell = GenericCell(R @ dstrip(cell.h).copy())
+            rot_atoms.q[:] = (dstrip(rot_atoms.q).reshape(-1, 3) @ R.T).flatten()
             rots.append((R, w))
-            
+
             ffh.append(super(FFRotations, self).queue(rot_atoms, rot_cell, reqid))
 
             if self.inversion:
                 # also add a "flipped cell" to the evaluation list
-                R = R*-1
-                rot_cell = GenericCell(R@dstrip(cell.h).copy())
+                R = R * -1
+                rot_cell = GenericCell(R @ dstrip(cell.h).copy())
                 rot_atoms = atoms.clone()
-                rot_atoms.q[:] = (dstrip(rot_atoms.q).reshape(-1,3)@R.T).flatten()
+                rot_atoms.q[:] = (dstrip(rot_atoms.q).reshape(-1, 3) @ R.T).flatten()
                 ffh.append(super(FFRotations, self).queue(rot_atoms, rot_cell, reqid))
-
 
         # creates the request with the help of the base class,
         # making sure it already contains a handle to the list of FF
         # requests
-        req = ForceField.queue(self, atoms, cell, reqid, template=dict(ff_handles=ffh, rots=rots))
+        req = ForceField.queue(
+            self, atoms, cell, reqid, template=dict(ff_handles=ffh, rots=rots)
+        )
         req["status"] = "Running"
         req["t_dispatched"] = time.time()
         return req
@@ -1479,8 +1480,8 @@ def gather(self, r):
         for ff_r, (R, w) in zip(rot_handles, rots):
             pots.append(ff_r["result"][0])
             # must rotate forces and virial back into the original reference frame
-            frcs.append((ff_r["result"][1].reshape(-1,3)@R).flatten())            
-            virs.append((R.T@ff_r["result"][2]@R))
+            frcs.append((ff_r["result"][1].reshape(-1, 3) @ R).flatten())
+            virs.append((R.T @ ff_r["result"][2] @ R))
             xtrs.append(ff_r["result"][3])
             quad_w.append(w)
 
@@ -1490,15 +1491,19 @@ def gather(self, r):
         virs = np.array(virs).reshape(-1, 3, 3)
 
         # Computes the mean energetics (using the quadrature weights)
-        mean_pot = np.mean(pots*quad_w, axis=0)/quad_w.mean()
-        mean_frc = np.mean(frcs*quad_w[:,np.newaxis], axis=0)/quad_w.mean()
-        mean_vir = np.mean(virs*quad_w[:,np.newaxis,np.newaxis], axis=0)/quad_w.mean()
+        mean_pot = np.mean(pots * quad_w, axis=0) / quad_w.mean()
+        mean_frc = np.mean(frcs * quad_w[:, np.newaxis], axis=0) / quad_w.mean()
+        mean_vir = (
+            np.mean(virs * quad_w[:, np.newaxis, np.newaxis], axis=0) / quad_w.mean()
+        )
 
         # Sets the output of the committee model.
         r["result"][0] = mean_pot
         r["result"][1] = mean_frc
         r["result"][2] = mean_vir
-        r["result"][3] = {"o3grid_pots":pots} # this is the list of potentials on a grid, for monitoring
+        r["result"][3] = {
+            "o3grid_pots": pots
+        }  # this is the list of potentials on a grid, for monitoring
 
         # "dissolve" the extras dictionaries into a list
         for k in xtrs[0].keys():

ipi/utils/mathtools.py

@@ -598,7 +598,7 @@ def roots_legendre(L):
 
 
 def get_rotation_quadrature(L):
-    if L==1:
+    if L == 1:
         # returns the identity (for some reason this algo below generates a different rotation)
         return [(np.eye(3), 2.0)]
     quads = []