Fix to ASE function

ElliottKasoar · Nov 28, 2024 · 0d7a352 · 0d7a352
1 parent 27f44af
commit 0d7a352
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/abcd/model.py b/abcd/model.py
@@ -241,6 +241,7 @@ def to_ase(self):
             # atoms.calc = get_calculator(data['results']['calculator_name'])(**params)
 
             params = self.pop("calculator_parameters", {})
+            info_keys -= {"calculator_parameters"}
 
             atoms.calc = SinglePointCalculator(atoms, **params)
             atoms.calc.results.update((key, self[key]) for key in results_keys)