I run the _runpyscf 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'.
~/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_calculationskeys",
702 data=([numpy.string(key) for key in key_list]
AttributeError: 'PyscfMolecularData' object has no attribute 'general_calculations'
I run the _runpyscf 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_calculationskeys", 702 data=([numpy.string(key) for key in key_list]
AttributeError: 'PyscfMolecularData' object has no attribute 'general_calculations'