Merge pull request #180 from Setchatuan/patch-1

Fixed a Bug in molecule.py -> reoriented_molecule
MaterSim · Dec 20, 2021 · 4565940 · 4565940
2 parents 37db4d9 + ba5d11d
commit 4565940
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/pyxtal/molecule.py b/pyxtal/molecule.py
@@ -1413,7 +1413,7 @@ def reoriented_molecule(mol): #, nested=False):
     A = get_inertia_tensor(coords)
     # Store the eigenvectors of the inertia tensor
     P = np.linalg.eigh(A)[1]
-    if np.linalg.det(P) < 0: P[0] *= -1
+    if np.linalg.det(P) < 0: P[:,0] *= -1
     coords = np.dot(coords, P)
     return Molecule(numbers, coords), P