def get_siblings_json(nre, formula, return_search=False):
"""
use to get a sibling json
return_search : return directly the search
:return: json tree of a sibling
"""
es_host = settings.ELASTICSEARCH
es = Elasticsearch(hosts=[es_host])
truncated_nre = truncate(nre, NRE_PRECISION)
if truncated_nre < 0:
upper_band_nre = truncated_nre + (-10**TME_PRECISION)
else:
upper_band_nre = truncated_nre + (10**TME_PRECISION)
q = Q('bool', must=[Q('match', data__molecule__formula=formula)])
q2 = Q('bool',
data__results__nuclear_repulsion_energy_from_xyz=Range(
gte=truncated_nre, lt=upper_band_nre))
s = Search(index='quchempedia_index').using(es).query(q).query(q2)
response = s.execute()
result = []
if return_search:
return response
else:
for hit in response:
try:
try:
basis_set_name = hit.data.comp_details.general.basis_set_name
except:
basis_set_name = "Null"
try:
solvent = hit.data.comp_details.general.solvent
except Exception as error:
solvent = "GAS"
result.append({
"id_log":
hit.meta.id,
"job":
_get_job_type(hit),
"charge":
hit.data.molecule.charge,
"multiplicity":
hit.data.molecule.multiplicity,
"solvent":
solvent,
"ending_energy":
hit.data.results.wavefunction.total_molecular_energy,
"software":
hit.data.comp_details.general.package,
"basis_set_name":
basis_set_name,
"functionnal":
hit.data.comp_details.general.functional
})
except Exception as error:
print(error)
return result
def test_range_serializes_properly():
class D(document.Document):
lr = field.LongRange()
d = D(lr=Range(lt=42))
assert 40 in d.lr
assert 47 not in d.lr
assert {"lr": {"lt": 42}} == d.to_dict()
d = D(lr={"lt": 42})
assert {"lr": {"lt": 42}} == d.to_dict()
def test_range_raises_value_error_on_wrong_params(args, kwargs):
with pytest.raises(ValueError):
Range(*args, **kwargs)
def test_range_not_contains(kwargs, item):
assert item not in Range(**kwargs)
(({},), {"lt": 42}),
((), {"not_lt": 42}),
((object(),), {}),
((), {"lt": 1, "lte": 1}),
((), {"gt": 1, "gte": 1}),
],
)
def test_range_raises_value_error_on_wrong_params(args, kwargs):
with pytest.raises(ValueError):
Range(*args, **kwargs)
@pytest.mark.parametrize(
"range,lower,inclusive",
[
(Range(gt=1), 1, False),
(Range(gte=1), 1, True),
(Range(), None, False),
(Range(lt=42), None, False),
],
)
def test_range_lower(range, lower, inclusive):
assert (lower, inclusive) == range.lower
@pytest.mark.parametrize(
"range,upper,inclusive",
[
(Range(lt=1), 1, False),
(Range(lte=1), 1, True),
(Range(), None, False),
