Update test_water_with_calc

tests/test_znframe.py

@@ -72,4 +72,13 @@ def test_to_json(ammonia):
 
 def test_water_with_calc(waterWithCalc):
     frame = Frame.from_atoms(waterWithCalc)
-    assert frame.to_atoms().calc == waterWithCalc.calc
+    duplicates = list(set(frame.calc.results.keys()) & set(frame.arrays.keys()))
+    if duplicates:
+        raise ValueError(f"Duplicate keys: {duplicates}")
+
+    atoms = frame.to_atoms()
+    for key in atoms.calc.results.keys():
+        if isinstance(atoms.calc.results[key], np.ndarray):
+            np.testing.assert_array_equal(atoms.calc.results[key], waterWithCalc.calc.results[key])
+        else:
+            assert atoms.calc.results[key] == waterWithCalc.calc.results[key]