Description
I run the run_pyscf from openfermionpyscf for an molecular object, loaded from hdf5 molecular file with MolecularData. Then I got the error: 'PyscfMolecularData' object has no attribute 'general_calculations'.
package versions:
openfermion 1.5.0
openfermionpyscf 0.5
pyscf 2.0.1
Code:
from openfermion.chem import MolecularData
from openfermionpyscf import run_pyscf
mol_name = 'H6_0.8.hdf5'
molecule_of = MolecularData(filename=mol_name)
molecule_of.load()
mol = run_pyscf(molecule_of, run_fci=1)
Err info:
----> 4 mol = run_pyscf(molecule_of, run_fci=1)
~/miniconda3/envs/env1/lib/python3.7/site-packages/openfermionpyscf/_run_pyscf.py in run_pyscf(molecule, run_scf, run_mp2, run_cisd, run_ccsd, run_fci, verbose)
203 pyscf_molecular_data = PyscfMolecularData.new(PyscfMolecularData)
204 pyscf_molecular_data.dict.update(molecule.dict)
--> 205 pyscf_molecular_data.save()
206 return pyscf_molecular_data
207
~/miniconda3/envs/env1/lib/python3.7/site-packages/openfermion/chem/molecular_data.py in save(self)
698
699 # Save general calculation data
--> 700 key_list = list(self.general_calculations.keys())
701 f.create_dataset("general_calculations_keys",
702 data=([numpy.string_(key) for key in key_list]
AttributeError: 'PyscfMolecularData' object has no attribute 'general_calculations'