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]