🐛 FIX: Add __str__ method to Orbital Class

aiida/tools/data/orbital/orbital.py

@@ -112,6 +112,12 @@ def __init__(self, **kwargs):
     def __repr__(self):
         return f'<{self.__class__.__name__}: {str(self)}>'
 
+    def __str__(self) -> str:
+        orb_dict = self.get_orbital_dict()
+
+        position_string = f"{orb_dict['position'][0]:.4f},{orb_dict['position'][1]:.4f},{orb_dict['position'][2]:.4f}"
+        return f'Orbital @ {position_string}'
+
     def _validate_keys(self, input_dict):
         """
         Checks all the input_dict and tries to validate them, to ensure

tests/tools/data/orbital/test_orbitals.py

@@ -20,6 +20,13 @@
 class TestOrbital(AiidaTestCase):
     """Test the Orbital base class"""
 
+    def test_orbital_str(self):
+        """"Test the output of __str__ method"""
+        orbital = Orbital(position=(1, 2, 3))
+        expected_output = 'Orbital @ 1.0000,2.0000,3.0000'
+
+        self.assertEqual(str(orbital), expected_output)
+
     def test_required_fields(self):
         """Verify that required fields are validated."""
         # position is required