import unittest import numpy as np from spglib import get_symmetry from vasp import read_vasp_from_strings Al222 = """Al 1.0 8.0786564361761641 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.0786564361761641 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.0786564361761641 32 Direct 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.0000000000000000 0.2500000000000000 0.2500000000000000 0.5000000000000000 0.2500000000000000 0.2500000000000000 0.0000000000000000 0.7500000000000000 0.2500000000000000 0.5000000000000000 0.7500000000000000 0.2500000000000000 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0.2500000 0 -1 0 1 0 0 0 0 -1 0.7500000 0.5000000 0.2500000 0 -1 0 0 0 -1 1 0 0 0.7500000 0.5000000 0.2500000 0 1 0 0 0 1 -1 0 0 0.7500000 0.5000000 0.2500000 0 -1 0 -1 0 0 0 0 -1 0.7500000 0.5000000 0.2500000 0 1 0 1 0 0 0 0 1 0.7500000 0.5000000 0.2500000 0 -1 0 0 0 1 -1 0 0 0.7500000 0.5000000 0.2500000 0 1 0 0 0 -1 1 0 0 0.7500000 0.5000000 0.2500000 0 -1 0 1 0 0 0 0 1 0.7500000 0.5000000 0.2500000 0 1 0 -1 0 0 0 0 -1 0.7500000 0.5000000 0.2500000 0 0 1 1 0 0 0 1 0 0.7500000 0.5000000 0.2500000 0 0 -1 -1 0 0 0 -1 0 0.7500000 0.5000000 0.2500000 1 0 0 0 0 -1 0 1 0 0.7500000 0.5000000 0.2500000 -1 0 0 0 0 1 0 -1 0 0.7500000 0.5000000 0.2500000 0 0 -1 -1 0 0 0 1 0 0.7500000 0.5000000 0.2500000 0 0 1 1 0 0 0 -1 0 0.7500000 0.5000000 0.2500000 -1 0 0 0 0 1 0 1 0 0.7500000 0.5000000 0.2500000 1 0 0 0 0 -1 0 -1 0 0.7500000 0.5000000 0.2500000 0 0 -1 1 0 0 0 -1 0 0.7500000 0.5000000 0.2500000 0 0 1 -1 0 0 0 1 0 0.7500000 0.5000000 0.2500000 -1 0 0 0 0 -1 0 -1 0 0.7500000 0.5000000 0.2500000 1 0 0 0 0 1 0 1 0 0.7500000 0.5000000 0.2500000 0 0 1 -1 0 0 0 -1 0 0.7500000 0.5000000 0.2500000 0 0 -1 1 0 0 0 1 0 0.7500000 0.5000000 0.2500000 1 0 0 0 0 1 0 -1 0 0.7500000 0.5000000 0.2500000 -1 0 0 0 0 -1 0 1 0 0.7500000 0.5000000 0.2500000""" class TestPureTrans(unittest.TestCase): """This is a test for new implentation of search_pure_translations in symmetry.c (ee97ad17) againt a previous version. The order of symmetry oprations found by this new implementation may be different from that obtaiend by the older version but the set must be the same in rotations and very close in translations. """ def setUp(self): cell = read_vasp_from_strings(Al222) self._sym_ops = get_symmetry(cell) rot = [] trans = [] for i, line in enumerate(sym_ops_str.split('\n')): arr = line.split() rot += [int(x) for x in arr[:9]] trans += [float(x) for x in arr[9:]] self._rot_ref = np.reshape(rot, (-1, 3, 3)) self._trans_ref = np.reshape(trans, (-1, 3)) def tearDown(self): pass def test_pure_trans(self): nums = [] for i, (r, t) in enumerate(zip(self._sym_ops['rotations'], self._sym_ops['translations'])): for j, (rr, tr) in enumerate(zip(self._rot_ref, self._trans_ref)): if (r == rr).all() and (np.abs(t - tr) < 1e-5).all(): nums.append(j) break np.testing.assert_array_equal(np.sort(nums), np.arange(len(self._rot_ref))) if __name__ == '__main__': suite = unittest.TestLoader().loadTestsFromTestCase(TestPureTrans) unittest.TextTestRunner(verbosity=2).run(suite) # unittest.main()