def test_as_dict(self): slabs = generate_all_slabs( self.ti, 1, 10, 10, bonds=None, tol=1e-3, max_broken_bonds=0, lll_reduce=False, center_slab=False, primitive=True, ) slab = slabs[0] s = json.dumps(slab.as_dict()) d = json.loads(s) self.assertEqual(slab, Slab.from_dict(d)) # test initialising with a list scale_factor slab = Slab( self.zno55.lattice, self.zno55.species, self.zno55.frac_coords, self.zno55.miller_index, self.zno55.oriented_unit_cell, 0, self.zno55.scale_factor.tolist(), ) s = json.dumps(slab.as_dict()) d = json.loads(s) self.assertEqual(slab, Slab.from_dict(d))
def test_as_dict(self): slabs = generate_all_slabs(self.ti, 1, 10, 10, bonds=None, tol=1e-3, max_broken_bonds=0, lll_reduce=False, center_slab=False, primitive=True) slab = slabs[0] s = json.dumps(slab.as_dict()) d = json.loads(s) self.assertEqual(slab, Slab.from_dict(d))
def test_as_from_dict(self): d = self.zno55.as_dict() obj = Slab.from_dict(d) self.assertEqual(obj.miller_index, (1, 0, 0))
def set_slab(self): """ set the slab on to which the ligand is adsorbed""" self.slab = Slab.from_dict(super(Interface, self).as_dict())