ash results: write_to_disk, added try statement if problem

Author: RagnarB83

ash/interfaces/interface_xtb.py

@@ -1049,6 +1049,8 @@ def grab_bondorder_matrix(numatoms):
 # periodic
 # PCs
 
+# TODO : file-restart capability via npz
+
 # Interface to tbliteTheory
 class tbliteTheory(Theory):
     def __init__(self, method=None, printlevel=2, numcores=1, spinpol=False, solvation_method=None, solvent_name=None, solvent_eps=None,

ash/modules/module_results.py

@@ -119,7 +119,12 @@ def write_to_disk(self,filename="ASH.result"):
                     print(f"{k} : {v}")
                 #print(f"{k} : {v}")
         # Dump new dict
-        f.write(json.dumps(newdict, allow_nan=True))
+        try:
+            f.write(json.dumps(newdict, allow_nan=True))
+        except TypeError as e:
+            print("Error writing ASH_Results to disk:", e)
+            print("Skipping writing to disk")
+            return
         f.close()
 
 # Read ASH-Results data from disk