def test_representation_transform(self):
rep = SortedCoulombMatrix(**self.hypers)
features = rep.transform([self.frame])
test = features.get_features(rep)
"reference_data/CaCrP2O7_mvc-11955_symmetrized.json",
"reference_data/small_molecule.json"
]
data = dict(filenames=fns_to_write, cutoffs=cutoffs, rep_info=[])
hypers = dict(central_decay=-1,
interaction_cutoff=-1,
interaction_decay=-1,
size=10,
sorting_algorithm='')
for fn in fns:
for cutoff in cutoffs:
print(fn, cutoff)
data['rep_info'].append([])
for sort in sorts:
rep = SortedCoulombMatrix(cutoff, sorting_algorithm=sort)
frame = [json2ase(load_json(fn))]
features = rep.transform(frame)
test = features.get_feature_matrix()
hypers['size'] = rep.size
print(rep.size)
hypers['sorting_algorithm'] = sort
data['rep_info'][-1].append(
dict(feature_matrix=test.tolist(), hypers=copy(hypers)))
with open(
os.path.join(path, "tests", "reference_data",
"sorted_coulomb_reference.ubjson"), 'wb') as f:
ubjson.dump(data, f)