def test_chemical_potential(self):
if not available:
self.skipTest(avail_msg)
bc = get_ternary_BC()
ecis = {"c1_0": 0.0, "c1_1": 0.0}
atoms = bc.atoms.copy()
bf = bc.basis_functions
calc = CE(atoms, bc, eci=ecis)
groups = [{"Al": 2}, {"Mg": 1, "Si": 1}]
symbs = ["Al", "Mg", "Si"]
T = 400
chem_pots = [-0.2, -0.1, 0.0, 0.1, 0.2, 1.0]
all_al = ["Al" for _ in range(len(atoms))]
num_atom_per_fu = 2
for mu in chem_pots:
calc.set_symbols(all_al)
mc = PseudoBinarySGC(atoms,
T,
chem_pot=mu,
symbols=symbs,
groups=groups)
# At this point the chemical potentials should
# be updated
changes = [(0, "Al", "Mg"), (1, "Al", "Si")]
energy = calc.get_energy()
for change in changes:
calc.update_cf(change)
new_energy = calc.get_energy()
self.assertAlmostEqual(new_energy - energy, mu)
mc.reset_ecis()
def test_network(self):
if (not available):
self.skipTest("ASE version does not have CE!")
return
msg = ""
no_throw = True
try:
db_name = "test_db_network.db"
conc = Concentration(basis_elements=[["Al", "Mg"]])
a = 4.05
ceBulk = CEBulk(crystalstructure="fcc",
a=a,
size=[3, 3, 3],
concentration=conc,
db_name=db_name,
max_cluster_size=3,
max_cluster_dia=4.5)
ceBulk.reconfigure_settings()
cf = CorrFunction(ceBulk)
atoms = ceBulk.atoms.copy()
cf = cf.get_cf(atoms)
eci = {key: 0.001 for key in cf.keys()}
calc = CE(atoms, ceBulk, eci=eci)
trans_mat = ceBulk.trans_matrix
for name, info in ceBulk.cluster_info[0].items():
if info["size"] == 2:
net_name = name
break
obs = NetworkObserver(calc=calc,
cluster_name=[net_name],
element=["Mg"])
# Several hard coded tests
calc.update_cf((0, "Al", "Mg"))
size = 2
clusters = ceBulk.cluster_info[0][net_name]["indices"]
for sub_clust in clusters:
calc.update_cf((sub_clust[0], "Al", "Mg"))
# Call the observer
obs(None)
res = obs.fast_cluster_tracker.get_cluster_statistics_python()
self.assertEqual(res["cluster_sizes"][0], size)
size += 1
obs.get_indices_of_largest_cluster_with_neighbours()
os.remove("test_db_network.db")
except Exception as exc:
msg = "{}: {}".format(type(exc).__name__, str(exc))
no_throw = False
self.assertTrue(no_throw, msg=msg)