Describe the bug
The SpacegroupAnalyzer class returns a list of symmetry operations, where each unique symop appears twice.
This seems to be related to the upgrade of spglib, since the issue occurs with spglib >= 2, but not with earlier versions.
To Reproduce
Steps to reproduce the behavior:
from pymatgen.core import Structure, Lattice
from pymatgen.symmetry.analyzer import SpacegroupAnalyzer
lattice = Lattice([[3, 3, 0], [0, 3, 3], [3, 0, 3]])
species = 3 * ["A"] + ["D"]
coords = (
(0.25, 0.25, 0.25), (0.75, 0.75, 0.75), (0.5, 0.5, 0.5), (0, 0, 0)
)
structure = Structure(lattice, species, coords)
sga = SpacegroupAnalyzer(structure)
symops = sga.get_symmetry_operations()
# each symop appears twice!
for i in range(0, len(symops) - 1, 2):
assert symops[i] == symops[i + 1]Expected behavior
The list of symmetry operations should not contain duplicates.
Desktop (please complete the following information):
- OS: Linux
- Version: 2022.11.1
Describe the bug
The
SpacegroupAnalyzerclass returns a list of symmetry operations, where each unique symop appears twice.This seems to be related to the upgrade of spglib, since the issue occurs with spglib >= 2, but not with earlier versions.
To Reproduce
Steps to reproduce the behavior:
Expected behavior
The list of symmetry operations should not contain duplicates.
Desktop (please complete the following information):