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Merged
jan-janssen merged 4 commits into from
Apr 10, 2026
Merged

Extend unit tests for get_primitive_cell() #485

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b7a7c6e
Extend unit tests for get_primitive_cell()
google-labs-jules[bot] Apr 10, 2026
7286861
Merge branch 'standardize' into extend-primitive-cell-tests-178249123…
jan-janssen Apr 10, 2026
f03b22e
fixes
jan-janssen Apr 10, 2026
ba311dd
another fix
jan-janssen Apr 10, 2026
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21 changes: 21 additions & 0 deletions tests/test_analyse_symmetry.py
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Original file line number Diff line number Diff line change
Expand Up @@ -425,6 +425,27 @@ def test_arg_equivalent_vectors(self):
dx_round = np.round(np.absolute(dx), decimals=3)
self.assertEqual(len(np.unique(dx_round + arg_v)), len(np.unique(arg_v)))

def test_get_primitive_cell_pbc_error(self):
structure = bulk("Al", cubic=True)
structure.pbc = [True, True, False]
sym = stk.analyse.get_symmetry(structure=structure)
with self.assertRaisesRegex(ValueError, "Can only symmetrize periodic structures."):
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Copilot AI Apr 10, 2026

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assertRaisesRegex treats the pattern as a regular expression; the trailing . in the message currently matches any character. If the intent is to assert the exact message (including the period), consider escaping/anchoring the pattern (e.g., escape the dot and use ^...$) so the test can’t pass on slightly different messages.

Suggested change
with self.assertRaisesRegex(ValueError, "Can only symmetrize periodic structures."):
with self.assertRaisesRegex(
ValueError, r"^Can only symmetrize periodic structures\.$"
):

Copilot uses AI. Check for mistakes.
sym.get_primitive_cell()

def test_get_primitive_cell_arrays_warning(self):
structure = bulk("Al", cubic=True)
structure.set_array("test_array", np.zeros(len(structure)))
sym = stk.analyse.get_symmetry(structure=structure)
with self.assertLogs(level="WARNING") as cm:
sym.get_primitive_cell()
self.assertTrue(
any(
"Custom arrays {'test_array'} do not carry over to new structure!"
in output
for output in cm.output
)
)

def test_error(self):
"""spglib errors should be wrapped in a SymmetryError."""

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