def test_boundary(self):
cell = 2.2 * np.identity(3)
NaCl = Atoms('NaCl',
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
cell=cell)
NaCl.set_repeat([3, 3, 3])
# NaCl.plot3d()
NaCl_bound = NaCl.get_boundary_region(0.2)
def test_get_neighbors(self):
cell = 2.2 * np.identity(3)
NaCl = Atoms('NaCl',
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
cell=cell)
# NaCl.repeat([3, 3, 3])
# NaCl.positions = [(1,1,1)]
boundary = NaCl.get_boundary_region(3.5)
extended_cell = NaCl + boundary
# extended_cell.plot3d()
nbr_dict = NaCl.get_neighbors(num_neighbors=12, t_vec=True)