def test_snl(self):
self.trans.set_parameter("author", "will")
with warnings.catch_warnings(record=True) as w:
warnings.simplefilter("always")
snl = self.trans.to_snl([("will", "*****@*****.**")])
self.assertEqual(len(w), 1, "Warning not raised on type conversion " "with other_parameters")
ts = TransformedStructure.from_snl(snl)
self.assertEqual(ts.history[-1]["@class"], "SubstitutionTransformation")
h = ("testname", "testURL", {"test": "testing"})
snl = StructureNL(ts.final_structure, [("will", "*****@*****.**")], history=[h])
snl = TransformedStructure.from_snl(snl).to_snl([("notwill", "*****@*****.**")])
self.assertEqual(snl.history, [h])
self.assertEqual(snl.authors, [("notwill", "*****@*****.**")])
def run_task(self, fw_spec):
db = SPStructuresMongoAdapter.auto_load()
tstructs = []
species = fw_spec['species']
t = fw_spec['threshold']
for p in SubstitutionPredictor(threshold=t).list_prediction(species):
subs = p['substitutions']
if len(set(subs.values())) < len(species):
continue
st = SubstitutionTransformation(subs)
target = map(str, subs.keys())
for snl in db.get_snls(target):
ts = TransformedStructure.from_snl(snl)
ts.append_transformation(st)
if ts.final_structure.charge == 0:
tstructs.append(ts)
transmuter = StandardTransmuter(tstructs)
f = RemoveDuplicatesFilter(structure_matcher=StructureMatcher(
comparator=ElementComparator(), primitive_cell=False))
transmuter.apply_filter(f)
results = []
for ts in transmuter.transformed_structures:
results.append(ts.to_snl([]).to_dict)
submissions = SPSubmissionsMongoAdapter.auto_load()
submissions.insert_results(fw_spec['submission_id'], results)
def test_snl(self):
self.trans.set_parameter('author', 'will')
with warnings.catch_warnings(record=True) as w:
warnings.simplefilter("always")
snl = self.trans.to_snl([('will', '*****@*****.**')])
self.assertEqual(len(w), 1, 'Warning not raised on type conversion '
'with other_parameters')
ts = TransformedStructure.from_snl(snl)
self.assertEqual(ts.history[-1]['@class'], 'SubstitutionTransformation')
h = ('testname', 'testURL', {'test' : 'testing'})
snl = StructureNL(ts.final_structure,[('will', '*****@*****.**')],
history = [h])
snl = TransformedStructure.from_snl(snl).to_snl([('notwill',
'*****@*****.**')])
self.assertEqual(snl.history, [h])
self.assertEqual(snl.authors, [('notwill', '*****@*****.**')])
def test_snl(self):
self.trans.set_parameter("author", "will")
with warnings.catch_warnings(record=True) as w:
warnings.simplefilter("always")
snl = self.trans.to_snl([("will", "*****@*****.**")])
self.assertEqual(
len(w),
1,
"Warning not raised on type conversion " "with other_parameters",
)
ts = TransformedStructure.from_snl(snl)
self.assertEqual(ts.history[-1]["@class"], "SubstitutionTransformation")
h = ("testname", "testURL", {"test": "testing"})
snl = StructureNL(ts.final_structure, [("will", "*****@*****.**")], history=[h])
snl = TransformedStructure.from_snl(snl).to_snl([("notwill", "*****@*****.**")])
self.assertEqual(snl.history, [h])
self.assertEqual(snl.authors, [("notwill", "*****@*****.**")])
