def setUpClass(cls):
cls.canonical = StructureStorage()
cls.grandcanonical = StructureStorage()
bulk = StructureFactory().bulk("Fe")
for n in range(3):
bulk.positions += np.random.normal(scale=.1,
size=bulk.positions.shape)
cls.canonical.add_structure(bulk)
cls.grandcanonical.add_structure(bulk.repeat((n + 1, 1, 1)))
def test_tessellations(self):
bulk = StructureFactory().ase.bulk('Fe', cubic=True)
a_0 = bulk.cell[0, 0]
structure = bulk.repeat(3)
self.assertAlmostEqual(
np.linalg.norm(structure.find_mic(
np.diff(structure.positions[
structure.analyse.get_delaunay_neighbors()],
axis=-2)),
axis=-1).flatten().max(), a_0)
self.assertAlmostEqual(
np.linalg.norm(structure.find_mic(
np.diff(structure.positions[
structure.analyse.get_voronoi_neighbors()],
axis=-2)),
axis=-1).flatten().max(), a_0)