def test_serialization(self):
task = AdfTask()
o = AdfTask.from_dict(task.as_dict())
self.assertEqual(task.title, o.title)
self.assertEqual(task.basis_set, o.basis_set)
self.assertEqual(task.scf, o.scf)
self.assertEqual(task.geo, o.geo)
self.assertEqual(task.operation, o.operation)
self.assertEqual(task.units, o.units)
self.assertEqual(str(task), str(o))
def test_serialization(self):
task = AdfTask()
o = AdfTask.from_dict(task.as_dict())
self.assertEqual(task.title, o.title)
self.assertEqual(task.basis_set, o.basis_set)
self.assertEqual(task.scf, o.scf)
self.assertEqual(task.geo, o.geo)
self.assertEqual(task.operation, o.operation)
self.assertEqual(task.units, o.units)
self.assertEqual(str(task), str(o))
def test_main(self):
o = Molecule.from_str(rhb18xyz, "xyz")
o.set_charge_and_spin(-1, 3)
task = AdfTask("optimize", **rhb18)
inp = AdfInput(task)
inp.write_file(o, self.tempfile)
s = readfile(join(test_dir, "adf", "RhB18_adf.inp"))
self.assertEqual(readfile(self.tempfile), s)
def test_energy(self):
task = AdfTask()
self.assertEqual(str(task), energy_task)