示例#1
0
def test_from_dict():
    pm = ParameterHelper(
        species=["O", "C", "H"],
        kernels=["twobody", "threebody"],
        allseparate=True,
        random=True,
        parameters={"cutoff_twobody": 7, "cutoff_threebody": 4.5, "cutoff_manybody": 3},
        verbose="debug",
    )
    hm = pm.as_dict()
    Parameters.check_instantiation(hm["hyps"], hm["cutoffs"], hm["kernels"], hm)

    pm1 = ParameterHelper.from_dict(hm, verbose="debug", init_spec=["O", "C", "H"])
    hm1 = pm1.as_dict()
    Parameters.compare_dict(hm, hm1)
示例#2
0
def test_from_dict():
    pm = ParameterHelper(species=['O', 'C', 'H'],
                         kernels=['twobody', 'threebody'],
                         allseparate=True,
                         random=True,
                         parameters={'cutoff_twobody': 7,
                                     'cutoff_threebody': 4.5,
                                     'cutoff_manybody': 3},
                         verbose="debug")
    hm = pm.as_dict()
    Parameters.check_instantiation(
        hm['hyps'], hm['cutoffs'], hm['kernels'], hm)

    pm1 = ParameterHelper.from_dict(
        hm, verbose="debug", init_spec=['O', 'C', 'H'])
    hm1 = pm1.as_dict()
    Parameters.compare_dict(hm, hm1)