def test_initialization_allsep(ones): ''' check ones, random ''' specie_list = ['C', 'H', 'O'] pm = ParameterHelper(species=specie_list, kernels=['twobody', 'threebody'], parameters={'cutoff_twobody': 2, 'cutoff_threebody': 1, 'noise': 0.05}, allseparate=True, ones=ones, random=not ones, verbose="DEBUG") hm = pm.as_dict() Parameters.check_instantiation( hm['hyps'], hm['cutoffs'], hm['kernels'], hm) name_list = [] for i in range(3): name = pm.find_group('specie', specie_list[i]) assert name not in name_list name_list += [name] name_list = [] for i in range(3): for j in range(i, 3): name = pm.find_group('twobody', [specie_list[i], specie_list[j]]) assert name not in name_list name_list += [name] with raises(RuntimeError): pm = ParameterHelper(species=[], kernels=['twobody', 'threebody'], parameters={'cutoff_twobody': 2, 'cutoff_threebody': 1, 'noise': 0.05}, allseparate=True, ones=ones, random=not ones)
def test_initialization_allsep(ones): """ check ones, random """ specie_list = ["C", "H", "O"] pm = ParameterHelper( species=specie_list, kernels=["twobody", "threebody"], parameters={"cutoff_twobody": 2, "cutoff_threebody": 1, "noise": 0.05}, allseparate=True, ones=ones, random=not ones, verbose="DEBUG", ) hm = pm.as_dict() Parameters.check_instantiation(hm["hyps"], hm["cutoffs"], hm["kernels"], hm) name_list = [] for i in range(3): name = pm.find_group("specie", specie_list[i]) assert name not in name_list name_list += [name] name_list = [] for i in range(3): for j in range(i, 3): name = pm.find_group("twobody", [specie_list[i], specie_list[j]]) assert name not in name_list name_list += [name] with raises(RuntimeError): pm = ParameterHelper( species=[], kernels=["twobody", "threebody"], parameters={"cutoff_twobody": 2, "cutoff_threebody": 1, "noise": 0.05}, allseparate=True, ones=ones, random=not ones, )