From 16a3751c384311d5a1c7483ef0a8fd898975cf7a Mon Sep 17 00:00:00 2001
From: superstar54 <xingwang1991@gmail.com>
Date: Sat, 14 Dec 2024 07:29:13 +0100
Subject: [PATCH] remove the calculator as it may not be JSON serializable

---
 src/aiida_pythonjob/data/atoms.py | 3 +++
 1 file changed, 3 insertions(+)

diff --git a/src/aiida_pythonjob/data/atoms.py b/src/aiida_pythonjob/data/atoms.py
index 262794d..946cde2 100644
--- 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())