import MultirefPredict
import qcelemental
mol = qcelemental.models.Molecule.from_data("""
O 0.000000000000 0.000000000000 -0.068516245955
H 0.000000000000 -0.790689888800 0.543701278274
H 0.000000000000 0.790689888800 0.543701278274
""")
b1 = MultirefPredict.diagnostic_factory("B1",molecule=mol, molname="water", record=False).computeDiagnostic()
Traceback (most recent call last):
File "test.py", line 8, in <module>
""")
File "/home/.../intel/oneapi/intelpython/latest/envs/multiref/lib/python3.6/site-packages/qcelemental/models/molecule.py", line 559, in from_data
return cls(orient=orient, validate=validate, **input_dict)
File "/home/.../intel/oneapi/intelpython/latest/envs/multiref/lib/python3.6/site-packages/qcelemental/models/molecule.py", line 126, in __init__
values = self.__values__
AttributeError: 'Molecule' object has no attribute '__values__'