Source code for ase2sprkkr.sprkkr.test.test_occupation

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)