Describe the task or issue:
For the PySCF calculations, the make_pyscf_input generates a python file. make_fanci.py in the PySCF folder sets up a PySCF calculation as well. This means that the way we run PySCF calculations is defined in both make_pyscf_input.py and make_fanci.py. This should be consolidated since any changes we make to PySCF calculations need to happen in both files right now.
Describe the task or issue:
For the PySCF calculations, the
make_pyscf_inputgenerates a python file.make_fanci.pyin the PySCF folder sets up a PySCF calculation as well. This means that the way we run PySCF calculations is defined in bothmake_pyscf_input.pyandmake_fanci.py. This should be consolidated since any changes we make to PySCF calculations need to happen in both files right now.