Exemplos de lookup_basis_by_role em Python

Exemplo n.º 1

Arquivo: test_api_fail.py Projeto: xiki-tempula/basis_set_exchange

def test_lookup_role_fail_name(basis_name):
    """Test get_basis with bad versions """

    with pytest.raises(KeyError, match=r'Basis set.*does not exist'):
        bse.lookup_basis_by_role(basis_name, 'rifit')

Exemplo n.º 2

Arquivo: test_api_fail.py Projeto: xiki-tempula/basis_set_exchange

def test_lookup_role_fail_role(role):
    """Test get_basis with bad role """

    with pytest.raises(RuntimeError,
                       match=r'Role.*(not a valid role|exist for)'):
        bse.lookup_basis_by_role('def2-tzvp', role)

Exemplo n.º 3

def test_lookup_by_role(primary_basis, role, expected):
    """Test looking up data by role
    """
    bs = bse.lookup_basis_by_role(primary_basis, role)
    assert bs.lower() == expected.lower()