import numpy as np
from src.runmc import mc_cython
from lj_run import LJClusterNew, MonteCarloCompiled
from nested_sampling import MonteCarloChain
from pele.takestep import RandomDisplacement
from pele.utils.xyz import write_xyz
system = LJClusterNew(31)
x = system.get_random_configuration()
with open("test.xyz", "w") as fout:
write_xyz(fout, x)
mciter = 100000
stepsize = .01
Emax = 1e20
radius = 2.5
mcc = MonteCarloCompiled(system, radius)
mcc(x.copy(), mciter, stepsize, Emax)
print mcc.naccept, mcc.nsteps, mcc.energy
takestep = RandomDisplacement(stepsize=stepsize)
mc = MonteCarloChain(system.get_potential(), x.copy(), takestep, Emax,
system.get_config_tests())
for i in xrange(mciter):
mc.step()
print mc.naccept, mc.nsteps, mc.energy
import numpy as np
from lj_run import LJClusterNew
from pygmin.takestep import RandomDisplacement, AdaptiveStepsize, Reseeding
if __name__ == "__main__":
natoms = 75
system = LJClusterNew(natoms)
ts = RandomDisplacement(stepsize=0.42)
takestep = AdaptiveStepsize(ts)
takestep = Reseeding(takestep,system.get_random_configuration(),maxnoimprove=80)
label = "lj%d" % (natoms)
dbname = label + ".db"
db = system.create_database(dbname)
bh = system.get_basinhopping(database=db, takestep=ts, temperature=0.45, insert_rejected=True)
bh.run(1000000)
