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())
def set_slab(self):
""" set the slab on to which the ligand is adsorbed"""
self.slab = Slab.from_dict(super(Interface, self).as_dict())
def test_as_from_dict(self):
d = self.zno55.as_dict()
obj = Slab.from_dict(d)
self.assertEqual(obj.miller_index, (1, 0, 0))