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src/aiida_quantumespresso/calculations/functions/seekpath_structure_analysis.py

@@ -41,9 +41,11 @@ def seekpath_structure_analysis(structure, **kwargs):
 
 def update_structure_with_hubbard(structure, orig_structure):
     """Update the structure based on Hubbard parameters if the input structure is a HubbardStructureData."""
+    from aiida_quantumespresso.utils.hubbard import is_intersite_hubbard
+
     hubbard_structure = HubbardStructureData.from_structure(structure)
 
-    if any(parameter.hubbard_type == 'V' for parameter in orig_structure.hubbard.parameters):
+    if is_intersite_hubbard(orig_structure.hubbard):
         raise NotImplementedError('Intersite Hubbard parameters are not yet supported.')
 
     for parameter in orig_structure.hubbard.parameters:

tests/calculations/functions/test_seekpath_analysis.py

@@ -56,3 +56,14 @@ def test_seekpath_analysis(data_regression):
             'hubbard': conv_structure.hubbard.to_list(),
         }
     })
+
+
+# pylint: disable=W0621
+@pytest.mark.usefixtures('aiida_profile')
+def test_seekpath_analysis_intersite(generate_structure):
+    """Test that the `seekpath_structure_analysis` with intersite hubbard corrections fails."""
+    orig_structure = HubbardStructureData.from_structure(generate_structure('silicon-kinds'))
+    orig_structure.initialize_intersites_hubbard('Si0', '2p', 'Si1', '2p', 4.0, 'V', True)
+
+    with pytest.raises(NotImplementedError, match='Intersite Hubbard parameters are not yet supported.'):
+        seekpath_structure_analysis(orig_structure)