Esempi in Python per FindTransitionState.params

Esempio n. 1

File: basesystem.py Progetto: spraharsh/pele

    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())

Esempio n. 2

File: test_find_transition_state_hef.py Progetto: jdf43/pele

 def test_params(self):
     params = FindTransitionState.params()

Esempio n. 3

File: basesystem.py Progetto: dimaslave/pele

    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())

Esempio n. 4

 def test_params(self):
     params = FindTransitionState.params()