def start_gui():
from pele.systems import MorseCluster
from pele.gui import run_gui
natoms = 13
system = MorseCluster(13, rho=1.6047, r0=2.8970, A=0.7102)
run_gui(system)
class TestLJClusterSystem(unittest.TestCase):
def setUp(self):
self.natoms = 13
self.system = MorseCluster(self.natoms)
def test_database_property(self):
db = self.system.create_database()
p = db.get_property("natoms")
self.assertIsNotNone(p)
self.assertEqual(p.value(), 13)
def test_permlist(self):
permlist = self.system.get_permlist()
self.assertEqual(len(permlist), 1)
for i, v in enumerate(sorted(permlist[0])):
self.assertEqual(i, v)
def test_bh(self):
db = self.system.create_database()
bh = self.system.get_basinhopping(db)
bh.run(3)
self.assertGreater(db.number_of_minima(), 0)
class TestLJClusterSystem(unittest.TestCase):
def setUp(self):
self.natoms = 13
self.system = MorseCluster(self.natoms)
def test_database_property(self):
db = self.system.create_database()
p = db.get_property("natoms")
self.assertIsNotNone(p)
self.assertEqual(p.value(), 13)
def test_permlist(self):
permlist = self.system.get_permlist()
self.assertEqual(len(permlist), 1)
for i, v in enumerate(sorted(permlist[0])):
self.assertEqual(i, v)
def test_bh(self):
db = self.system.create_database()
bh = self.system.get_basinhopping(db)
bh.run(3)
self.assertGreater(db.number_of_minima(), 0)
def setUp(self):
self.natoms = 13
self.system = MorseCluster(self.natoms)
def setUp(self):
self.natoms = 13
self.system = MorseCluster(self.natoms)