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fix AssertionError in test_CifWriter() from spglib update
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            for l1, l2 in zip(str(writer).split("\n"), answer.split("\n")):
>               self.assertEqual(l1.strip(), l2.strip())
E               AssertionError: "2  'x, y, z'" != "2  '-x, -y, -z'"
E               - 2  'x, y, z'
E               + 2  '-x, -y, -z'
E               ?     +   +   +

pymatgen/io/tests/test_cif.py:518: AssertionError
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janosh committed Oct 20, 2022
1 parent 3a24354 commit c3e038b
Showing 1 changed file with 15 additions and 7 deletions.
22 changes: 15 additions & 7 deletions pymatgen/io/tests/test_cif.py
Expand Up @@ -494,13 +494,21 @@ def test_CifWriter(self):
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
2 'x, y, z'
3 '-x, -y, -z'
4 '-x, -y, -z'
5 '-x+1/2, -y, z+1/2'
6 '-x+1/2, -y, z+1/2'
7 'x+1/2, y, -z+1/2'
8 'x+1/2, y, -z+1/2'
9 'x+1/2, -y+1/2, -z+1/2'
10 'x+1/2, -y+1/2, -z+1/2'
11 '-x+1/2, y+1/2, z+1/2'
12 '-x+1/2, y+1/2, z+1/2'
13 '-x, y+1/2, -z'
14 '-x, y+1/2, -z'
15 'x, -y+1/2, z'
16 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
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