Catch error if fit doesn't find equilibrium volume

pyiron · Oct 28, 2023 · 0a3839d · 0a3839d
1 parent 1c43480
commit 0a3839d
Showing 1 changed file with 11 additions and 4 deletions.
diff --git a/pyiron_atomistics/atomistics/master/quasi.py b/pyiron_atomistics/atomistics/master/quasi.py
@@ -183,10 +183,17 @@ def optimise_volume(self, bulk_eng):
                 fit_funct=fit, x=v, save_range=0.0, return_ind=True
             )
 
-            v0_lst.append(v0)
-            free_eng_lst.append(fit([v0]))
-            entropy_lst.append(entropy[ind])
-            cv_lst.append(cv[ind])
+            if v0 is not None:
+                v0_lst.append(v0)
+                free_eng_lst.append(fit(v0))
+                entropy_lst.append(entropy[ind])
+                cv_lst.append(cv[ind])
+            else:
+                v0_lst.append(np.nan)
+                free_eng_lst.append(np.nan)
+                entropy_lst.append(np.nan)
+                cv_lst.append(np.nan)
+
         return v0_lst, free_eng_lst, entropy_lst, cv_lst
 
     def plot_free_energy_volume_temperature(