class TestBLJClusterSystem(unittest.TestCase):
def setUp(self):
self.natoms = 13
self.ntypeA = 8
self.system = BLJCluster(self.natoms, self.ntypeA)
def test_database_property(self):
db = self.system.create_database()
p = db.get_property("natoms")
self.assertIsNotNone(p)
self.assertEqual(p.value(), self.natoms)
p = db.get_property("ntypeA")
self.assertIsNotNone(p)
self.assertEqual(p.value(), self.ntypeA)
class TestBLJClusterSystem(unittest.TestCase):
def setUp(self):
self.natoms = 13
self.ntypeA = 8
self.system = BLJCluster(self.natoms, self.ntypeA)
def test_database_property(self):
db = self.system.create_database()
p = db.get_property("natoms")
self.assertIsNotNone(p)
self.assertEqual(p.value(), self.natoms)
p = db.get_property("ntypeA")
self.assertIsNotNone(p)
self.assertEqual(p.value(), self.ntypeA)
def start():
wnd.start()
if __name__ == "__main__":
from OpenGL.GLUT import glutInit
import sys
import pylab as pl
app = QtGui.QApplication(sys.argv)
from pele.systems import LJCluster, BLJCluster
pl.ion()
natoms = 13
system = BLJCluster(natoms)
system.params.double_ended_connect.local_connect_params.NEBparams.iter_density = 5.
dbname = "lj%dtest.db" % (natoms,)
db = system.create_database()#dbname)
#get some minima
if True:
bh = system.get_basinhopping(database=db)
bh.run(20)
minima = db.minima()
else:
x1, e1 = system.get_random_minimized_configuration()[:2]
x2, e2 = system.get_random_minimized_configuration()[:2]
min1 = db.addMinimum(e1, x1)
min2 = db.addMinimum(e2, x2)
minima = [min1, min2]
def start():
wnd.start()
if __name__ == "__main__":
from OpenGL.GLUT import glutInit
import sys
import pylab as pl
app = QtGui.QApplication(sys.argv)
from pele.systems import LJCluster, BLJCluster
pl.ion()
natoms = 13
system = BLJCluster(natoms)
system.params.double_ended_connect.local_connect_params.NEBparams.iter_density = 5.
dbname = "lj%dtest.db" % (natoms,)
db = system.create_database()#dbname)
#get some minima
if True:
bh = system.get_basinhopping(database=db)
bh.run(20)
minima = db.minima()
else:
x1, e1 = system.get_random_minimized_configuration()[:2]
x2, e2 = system.get_random_minimized_configuration()[:2]
min1 = db.addMinimum(e1, x1)
min2 = db.addMinimum(e2, x2)
minima = [min1, min2]
