bugfix

samwaseda · Jan 10, 2022 · 4d21315 · 4d21315
1 parent 6780fc0
commit 4d21315
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/tds/metadynamics_3d.py b/tds/metadynamics_3d.py
@@ -98,8 +98,8 @@ def _get_neighbors(self, x):
 
     def append_positions(self, x, symmetrize=True):
         if symmetrize:
-            x_sym = self._get_symmetric_x(x)
-        dist, dx, unraveled_indices = self._get_neighbors(x_sym)
+            x = self._get_symmetric_x(x)
+        dist, dx, unraveled_indices = self._get_neighbors(x)
         B = self.increment * np.exp(-dist**2 / (2 * self.sigma**2))
         np.add.at(self.dBds, unraveled_indices, dx * B[:, np.newaxis] / self.sigma**2)
         np.add.at(self.B, unraveled_indices, B)

diff --git a/tests/test_metadynamics.py b/tests/test_metadynamics.py
@@ -3,7 +3,7 @@
 import numpy as np
 import unittest
 from pyiron_atomistics.atomistics.structure.factories.ase import AseFactory
-from tds.metadynamics import UnitCell
+from tds.metadynamics_3d import UnitCell
 
 
 class TestUnitCell(unittest.TestCase):