import os
if __package__:
from .init_tests import TestCase, patch_package
else:
from init_tests import TestCase, patch_package
__package__, __name__ = patch_package(__package__, __name__)
[docs]
class test(TestCase):
[docs]
def test(self):
from ase import io
from ase2sprkkr.sprkkr.sprkkr_atoms import SPRKKRAtoms
ciffile='test.cif'
atoms = io.read(os.path.join(
os.path.dirname(__file__),
ciffile
))
SPRKKRAtoms.promote_ase_atoms(atoms)
self.assertEqual(atoms.sites[0].occupation['Hf'], 0.7025)
self.assertEqual(atoms.sites[0].occupation['Ti'], 0.2975)
self.assertEqual(atoms.sites[7].occupation['H'], 0.233)
self.assertEqual(atoms.sites[7].occupation['H'], 0.233)