def test_generate_by_list_error():
pm = ParameterHelper(verbose="DEBUG")
pm.list_groups('specie', ['O', ['C', 'N'], 'H'])
with raises(RuntimeError):
pm.list_groups('specie', ['O', 'C', 'H'])
pm = ParameterHelper(verbose="DEBUG")
with raises(RuntimeError):
pm.list_groups('specie', 'O')
pm = ParameterHelper(verbose="DEBUG")
with raises(RuntimeError):
pm.list_groups('specie', 'O')
def test_generate_by_list_error():
pm = ParameterHelper(verbose="DEBUG")
pm.list_groups("specie", ["O", ["C", "N"], "H"])
with raises(RuntimeError):
pm.list_groups("specie", ["O", "C", "H"])
pm = ParameterHelper(verbose="DEBUG")
with raises(RuntimeError):
pm.list_groups("specie", "O")
pm = ParameterHelper(verbose="DEBUG")
with raises(RuntimeError):
pm.list_groups("specie", "O")
def test_generate_by_list():
pm = ParameterHelper(verbose="DEBUG")
pm.list_groups('specie', ['O', ['C', 'N'], 'H'])
pm.list_groups('twobody', [['*', '*'], ['O', 'O']])
pm.list_groups('threebody', [['*', '*', '*'], ['O', 'O', 'O']])
pm.list_parameters({'twobody0': [1, 0.5], 'twobody1': [2, 0.2],
'threebody0': [1, 0.5], 'threebody1': [2, 0.2],
'cutoff_twobody': 2, 'cutoff_threebody': 1})
hm = pm.as_dict()
Parameters.check_instantiation(
hm['hyps'], hm['cutoffs'], hm['kernels'], hm)
def test_generate_by_list2():
pm = ParameterHelper(verbose="DEBUG")
pm.list_groups("specie", {"s1": "O", "s2": ["C", "N"], "s3": "H"})
pm.list_groups("twobody", {"t0": ["*", "*"], "t1": [["s1", "s1"], ["s1", "s3"]]})
pm.list_groups("threebody", [["*", "*", "*"], ["s1", "s1", "s1"]])
pm.list_parameters(
{
"t0": [1, 0.5],
"t1": [2, 0.2],
"threebody0": [1, 0.5],
"threebody1": [2, 0.2],
"cutoff_twobody": 2,
"cutoff_threebody": 1,
}
)
hm = pm.as_dict()
Parameters.check_instantiation(hm["hyps"], hm["cutoffs"], hm["kernels"], hm)