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Propagate site labels in SymmetrizedStructure() #3423

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merged 1 commit into from
Oct 25, 2023
Merged

Propagate site labels in SymmetrizedStructure() #3423

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1 change: 1 addition & 0 deletions pymatgen/symmetry/structure.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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))]
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1 change: 1 addition & 0 deletions tests/io/test_cif.py
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Expand Up @@ -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")
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