Propagate site labels in SymmetrizedStructure() (#3423)

materialsproject · Oct 25, 2023 · b4aedf0 · b4aedf0
1 parent 3ec73a7
commit b4aedf0
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diff --git a/pymatgen/symmetry/structure.py b/pymatgen/symmetry/structure.py
@@ -50,6 +50,7 @@ def __init__(
             structure.frac_coords,
             site_properties=structure.site_properties,
             properties=structure.properties,
+            labels=structure.labels,
         )
 
         equivalent_indices: list[list[int]] = [[] for _ in range(len(uniq))]

diff --git a/tests/io/test_cif.py b/tests/io/test_cif.py
@@ -222,6 +222,7 @@ def test_get_symmetrized_structure(self):
         assert isinstance(sym_structure, SymmetrizedStructure)
         assert structure == sym_structure
         assert sym_structure.equivalent_indices == [[0, 1, 2, 3], [4, 5, 6, 7, 8, 9, 10, 11]]
+        assert set(sym_structure.labels) == {"O1", "Li1"}
 
     def test_site_symbol_preference(self):
         parser = CifParser(f"{TEST_FILES_DIR}/site_type_symbol_test.cif")