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,
)