def setUp(self):
self.natoms = 40
boxl = 3.
boxvec = [boxl] * 3
reference_coords = np.random.uniform(0,-boxl, self.natoms*3)
frozen_atoms = [0, 1, 5, 7, self.natoms-1]
self.system = BLJBulkFrozen(self.natoms, boxvec, reference_coords, frozen_atoms)
class TestLJClusterSystem(unittest.TestCase):
def setUp(self):
self.natoms = 40
boxl = 3.
boxvec = [boxl] * 3
reference_coords = np.random.uniform(0,-boxl, self.natoms*3)
frozen_atoms = [0, 1, 5, 7, self.natoms-1]
self.system = BLJBulkFrozen(self.natoms, boxvec, reference_coords, frozen_atoms)
def test_database_property(self):
db = self.system.create_database()
p = db.get_property("natoms")
self.assertIsNotNone(p)
self.assertEqual(p.value(), self.natoms)
self.assertIsNotNone(db.get_property("ntypeA"))
self.assertIsNotNone(db.get_property("boxvec"))
self.assertIsNotNone(db.get_property("reference_coords"))
self.assertIsNotNone(db.get_property("frozen_atoms"))
def test_permlist(self):
permlist = self.system.get_permlist()
self.assertEqual(len(permlist), 2)
def test_bh(self):
db = self.system.create_database()
bh = self.system.get_basinhopping(db)
bh.run(5)
self.assertGreater(db.number_of_minima(), 0)