Source code for ase2sprkkr.sprkkr.test.test_spacegroup_info

from ase.build import bulk
import numpy as np

if __package__:
   from .init_tests import TestCase, patch_package
else:
   from init_tests import TestCase, patch_package
__package__, __name__ = patch_package(__package__, __name__)

from ...sprkkr.sprkkr_atoms import SPRKKRAtoms, SpacegroupInfo  # NOQA: E402


[docs] class Test(TestCase):
[docs] def test_spacegroup_info(self): def ssert(mapping, out): self.assertEqual(out, np.asarray(mapping)) atoms = bulk('NaCl', "rocksalt", a=5.64) sgi = SpacegroupInfo(atoms) ssert([0,1], sgi.equivalent_sites) self.assertEqual(225, sgi.spacegroup_number()) self.assertEqual(225, sgi.dataset.number) atoms = SPRKKRAtoms('ION') atoms.set_positions(np.arange(9).reshape((3,3))) sgi = SpacegroupInfo(atoms) assert sgi.dataset is False ssert([0,1,2], sgi.equivalent_sites)