Python Keywords示例

示例#1

def test_23b():
    subjects = Keywords()
    subjects.add("qcdb", Keyword(keyword="scf_e_conv", default=5, validator=parsers.parse_convergence))
    subjects.suggest("qcdb", "e_conv", 1.0e-6, 1234)

    assert subjects.scroll["QCDB"]["SCF_E_CONV"].value == 1.0e-5

示例#2

def test_21b():
    subjects = Keywords()
    with pytest.raises(qcdb.ValidationError):
        subjects.require("qcdb", "mmry", "4 gb", 1234)

示例#3

def test_22e():
    subjects = Keywords()
    subjects.add("qcdb", Keyword(keyword="memory", default="700 mb", validator=parsers.parse_memory))

    assert subjects.scroll["QCDB"]["MEMORY"].value == 700000000
    assert subjects.scroll["QCDB"]["MEMORY"].is_default() is True

示例#4

def test_21a():
    subjects = Keywords()

    with pytest.raises(qcdb.ValidationError):
        subjects.add("random", Keyword(keyword="memory", default="700 mb", validator=parsers.parse_memory))