def test_no_throw(self):
if not available:
self.skipTest(skipMsg)
no_throw = True
msg = ""
try:
bc = get_ternary_BC()
eci = get_example_ecis(bc)
atoms = bc.atoms.copy()
CE(atoms, bc, eci=eci)
mc = Montecarlo(atoms, 1000)
mc.insert_symbol_random_places("Mg", num=10, swap_symbs=["Al"])
# Note: convergence_factor should never be
# set to a negative value! Here it is done
# to make the test converged after one step
bias = AdaptiveBiasReactionPathSampler(
mc_obj=mc,
react_crd_init=DummyReacCrdInit(),
react_crd=[-1.0, 1.0],
convergence_factor=-1.0)
bias.run()
except Exception as exc:
msg = str(exc)
no_throw = False
self.assertTrue(no_throw, msg=msg)
def test_no_throw(self):
if not available:
self.skipTest(import_msg)
ceBulk, atoms = self.init_bulk_crystal()
mc = Montecarlo(atoms, 100.0)
mc.insert_symbol_random_places("Mg", num=5, swap_symbs=["Al"])
mc.insert_symbol_random_places("Si", num=5, swap_symbs=["Al"])
par_temp = ParallelTempering(mc_obj=mc, Tmax=100.0, Tmin=0.001)
mc_args = {"steps": 100, "equil": False}
par_temp.run(mc_args=mc_args, num_exchange_cycles=3)
os.remove("temp_scheme.csv")
def test_run(self):
if not available:
self.skipTest(reason)
bc = get_ternary_BC()
eci = get_example_ecis(bc)
atoms = bc.atoms.copy()
calc = CE(atoms, bc, eci=eci)
mc = Montecarlo(atoms, 1000000)
mc.insert_symbol_random_places("Mg", swap_symbs=["Al"], num=3)
performance_monitor = MultithreadPerformance(4)
performance_monitor.run(mc, 100)
def main():
atoms = get_atoms(cubic=True)
T = 1500
mc = Montecarlo(atoms, T)
mc.insert_symbol_random_places("Mg", num=400, swap_symbs=["Al"])
mc.insert_symbol_random_places("Si", num=400, swap_symbs=["Al"])
snap = Snapshot(trajfile="data/mc_digi{}K.traj", atoms=atoms)
mc.attach(snap, interval=50000)
mc.runMC(steps=500000)
T = 293
mc = Montecarlo(atoms, T)
snap = Snapshot(trajfile="data/mc_digi{}K.traj", atoms=atoms)
mc.attach(snap, interval=50000)
mc.runMC(steps=500000)
def test_no_throw(self):
if not available:
self.skipTest(import_msg)
msg = ""
no_throw = True
try:
ceBulk = self.init_bulk_crystal()
mc = Montecarlo(ceBulk.atoms, 100.0)
mc.insert_symbol_random_places("Mg", num=5, swap_symbs=["Al"])
mc.insert_symbol_random_places("Si", num=5, swap_symbs=["Al"])
par_temp = ParallelTempering(mc_obj=mc, Tmax=100.0, Tmin=0.001)
mc_args = {"steps": 100, "equil": False}
par_temp.run(mc_args=mc_args, num_exchange_cycles=3)
os.remove("temp_scheme.csv")
except Exception as exc:
msg = "{}: {}".format(type(exc).__name__, str(exc))
no_throw = False
self.assertTrue(no_throw, msg=msg)