Merge pull request #90 from ikowalec/WIP_FHI-aims_compatibility

fhi-aims compatibility
SUNCAT-Center · Mar 25, 2020 · bd7735d · bd7735d
2 parents 28c253b + 463775e
commit bd7735d
Showing 1 changed file with 4 additions and 1 deletion.
diff --git a/catlearn/optimize/mlneb.py b/catlearn/optimize/mlneb.py
@@ -915,7 +915,10 @@ def eval_and_append(self, interesting_point):
 
     self.list_train = np.append(self.list_train,
                                 interesting_point, axis=0)
-
+
+    # Remove old calculation information 
+    self.ase_calc.results = {}
+
     energy = get_energy_catlearn(self)
 
     self.list_targets = np.append(self.list_targets, energy)