Bugfix

ClaudioZeni · May 10, 2021 · 3b231d5 · 3b231d5
1 parent e5e759b
commit 3b231d5
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/raffy/linear_potential.py b/raffy/linear_potential.py
@@ -65,7 +65,7 @@ def add_square_g(self, g, dg, X, compute_forces):
 
     def adjust_g(self, g, dg, X, compute_forces=True, train_pca=False):
         dg_reshape = []
-        if len(g.shape) == 3:
+        if len(g[0].shape) == 2:
             g = np.array([x.sum(axis=0) for x in g])
         for i in np.arange(len(g)):
             if compute_forces and dg[i].shape == 4: