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)