def __init__(self): self["database"] = BaseParameters() self["basinhopping"] = BaseParameters() self["takestep"] = BaseParameters() self.structural_quench_params = BaseParameters() self.gui = BaseParameters() self.double_ended_connect = BaseParameters() self.double_ended_connect.local_connect_params = BaseParameters() self.double_ended_connect.local_connect_params.pushoff_params = BaseParameters( ) self.double_ended_connect.local_connect_params.tsSearchParams = BaseParameters( FindTransitionState.params()) self.double_ended_connect.local_connect_params.NEBparams = BaseParameters( NEBDriver.params())
def test_params(self): params = FindTransitionState.params()
def __init__(self): self["database"] = BaseParameters() self["basinhopping"] = BaseParameters() self["takestep"] = BaseParameters() self.structural_quench_params = BaseParameters() self.gui = BaseParameters() self.double_ended_connect = BaseParameters() self.double_ended_connect.local_connect_params = BaseParameters() self.double_ended_connect.local_connect_params.pushoff_params = BaseParameters() self.double_ended_connect.local_connect_params.tsSearchParams = BaseParameters(FindTransitionState.params()) self.double_ended_connect.local_connect_params.NEBparams = BaseParameters(NEBDriver.params())
def test_params(self): params = FindTransitionState.params()