Python PaoManager.get_pao_block примеры использования

Пример #1

def test_validator_and_get_pao_block():

    pao_man = PaoManager()

    with pytest.raises(RuntimeError):
        pao_man.get_pao_block()

    pao_man.name = "Si"

    with pytest.raises(RuntimeError):
        pao_man.get_pao_block()

    pao_man._gen_dict = {3: {0: {1: 4.05}}}

    with pytest.raises(RuntimeError):
        pao_man.get_pao_block()

    pao_man._pol_dict = {}

    assert pao_man.get_pao_block() == "Si 1\n  n=3  0  1 \n 7.6533504667600045"

    pao_man._gen_dict = {}

    with pytest.raises(RuntimeError):
        pao_man.get_pao_block()

Пример #2

Файл: ion.py Проект: siesta-project/aiida_siesta_plugin

    def get_pao_block(self):
        """
        Returns the PAO block correspondent to the orbitals stored in this class.
        """

        pao_manager = PaoManager()
        pao_manager.set_from_ion(self)

        return pao_manager.get_pao_block()