remove the calculator as it may not be JSON serializable

aiidateam · Dec 14, 2024 · 16a3751 · 16a3751
1 parent 273ac12
commit 16a3751
Showing 1 changed file with 3 additions and 0 deletions.
diff --git a/src/aiida_pythonjob/data/atoms.py b/src/aiida_pythonjob/data/atoms.py
@@ -24,6 +24,9 @@ def __init__(self, value=None, **kwargs):
 
     @classmethod
     def atoms2dict(cls, atoms):
+        """Convert ASE Atoms to a dictionary."""
+        # we remove the calculator as it may not be JSON serializable
+        atoms.calc = None
         data = atoms2dict(atoms)
         data.pop("unique_id")
         keys = list(data.keys())