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import unittest
import numpy as np
from spglib import get_magnetic_symmetry, get_symmetry
class TestGetSymmetry(unittest.TestCase):
def setUp(self):
lattice = [[4, 0, 0], [0, 4, 0], [0, 0, 4]]
positions = [[0, 0, 0], [0.5, 0.5, 0.5]]
numbers = [1, 1]
magmoms = [0, 0]
self._cell = (lattice, positions, numbers, magmoms)
def tearDown(self):
pass
def test_deprecation_warning(self):
self._cell[3][0] = 1
self._cell[3][1] = 1
with self.assertWarns(DeprecationWarning):
sym = get_symmetry(self._cell)
self.assertEqual(96, len(sym["rotations"]))
np.testing.assert_equal(sym["equivalent_atoms"], [0, 0])
def test_get_symmetry_ferro(self):
self._cell[3][0] = 1
self._cell[3][1] = 1
sym = get_magnetic_symmetry(self._cell)
self.assertEqual(96, len(sym["rotations"]))
np.testing.assert_equal(sym["equivalent_atoms"], [0, 0])
def test_get_symmetry_anti_ferro(self):
self._cell[3][0] = 1
self._cell[3][1] = -1
sym = get_magnetic_symmetry(self._cell)
self.assertEqual(96, len(sym["rotations"]))
np.testing.assert_equal(sym["equivalent_atoms"], [0, 0])
def test_get_symmetry_broken_magmoms(self):
self._cell[3][0] = 1
self._cell[3][1] = 2
sym = get_magnetic_symmetry(self._cell)
self.assertEqual(48, len(sym["rotations"]))
np.testing.assert_equal(sym["equivalent_atoms"], [0, 1])
if __name__ == "__main__":
suite = unittest.TestLoader().loadTestsFromTestCase(TestGetSymmetry)
unittest.TextTestRunner(verbosity=2).run(suite)
# unittest.main()
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