i-pi-style with black>=23.1

lab-cosmo · Apr 21, 2024 · 25566e5 · 25566e5
1 parent 403e8ea
commit 25566e5
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Showing 2 changed files with 12 additions and 16 deletions.
diff --git a/ipi/engine/initializer.py b/ipi/engine/initializer.py
@@ -360,13 +360,9 @@ def init_stage1(self, simul):
         """
 
         if simul.beads.nbeads == 0:
-            fpos = (
-                fmom
-            ) = (
-                fmass
-            ) = (
-                flab
-            ) = fcell = False  # we don't have an explicitly defined beads object yet
+            fpos = fmom = fmass = flab = fcell = (
+                False  # we don't have an explicitly defined beads object yet
+            )
         else:
             fpos = fmom = fmass = flab = fcell = True
 

diff --git a/ipi/engine/motion/geop.py b/ipi/engine/motion/geop.py
@@ -481,9 +481,9 @@ def step(self, step=None):
 
             # Restore dimensionality of d and invhessian
             self.d[:, self.gm.fixatoms_mask] = masked_d
-            self.invhessian[
-                np.ix_(self.gm.fixatoms_mask, self.gm.fixatoms_mask)
-            ] = masked_invhessian
+            self.invhessian[np.ix_(self.gm.fixatoms_mask, self.gm.fixatoms_mask)] = (
+                masked_invhessian
+            )
 
         else:
             fdf0 = (self.old_u, -self.old_f)
@@ -576,9 +576,9 @@ def step(self, step=None):
             )
 
             # Restore dimensionality of the hessian
-            self.hessian[
-                np.ix_(self.gm.fixatoms_mask, self.gm.fixatoms_mask)
-            ] = masked_hessian
+            self.hessian[np.ix_(self.gm.fixatoms_mask, self.gm.fixatoms_mask)] = (
+                masked_hessian
+            )
         else:
             # Make one step. ( A step is finished when a movement is accepted)
             BFGSTRM(
@@ -794,9 +794,9 @@ def step(self, step=None):
             )
 
             # Restore dimensionality of the invhessian
-            self.invhessian[
-                np.ix_(self.gm.fixatoms_mask, self.gm.fixatoms_mask)
-            ] = masked_invhessian
+            self.invhessian[np.ix_(self.gm.fixatoms_mask, self.gm.fixatoms_mask)] = (
+                masked_invhessian
+            )
 
         else:
             fdf0 = (self.old_u, -self.old_f)