def _get_voronoi_vertices(self):
cell = 2.2 * np.identity(3)
Al = Atoms('AlAl',
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
cell=cell)
pos, box = Al._get_voronoi_vertices()
self.assertEqual(len(pos), 14)
def get_equivalent_voronoi_vertices(self):
cell = 2.2 * np.identity(3)
Al = Atoms('AlAl', positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
cell=cell).repeat(2)
pos, box = Al._get_voronoi_vertices()
self.assertEqual(len(Al), 69)
self.assertEqual(len(len(Al.get_species_symbols())), 2)
Al = Atoms('AlAl',
scaled_positions=[(0, 0, 0), (0.5, 0.5, 0.5)],
cell=cell).repeat(2)
pos = Al.get_equivalent_voronoi_vertices()
self.assertEqual(len(pos), 1)