def setUp(self):
self.task = NwTask(0, 1, basis_set={"H": "6-31g"}, theory="dft",
theory_directives={"xc": "b3lyp"})
self.task_cosmo = NwTask(0, 1, basis_set={"H": "6-31g"}, theory="dft",
theory_directives={"xc": "b3lyp"},
alternate_directives={'cosmo': "cosmo"})
self.task_esp = NwTask(0, 1, basis_set={"H": "6-31g"}, theory="esp")
