Documentation error

[lkwagner]

According to the documentation, I think this should work:

import pyscf
import pyscf.mcscf as mcscf
import numpy as np
import h5py
if __name__=="__main__":
    mol = pyscf.gto.Mole(atom="C 0. 0. 0.; O 0. 0. 1.2171071",
                         ecp='ccecp',
                         basis='ccecpccpvtz')
    mf = pyscf.scf.RHF(mol)
    mf.chkfile = 'mf.chk'
    mf.kernel()
    print(mf.mo_energy)
    print(mf.mo_occ)

    mc = mcscf.CASSCF(mf, 6,6)
    mc.chkfile = 'cas.chk'
    mc.kernel()

    with h5py.File(mc.chkfile, "a") as f:
        f["mcscf/nelecas"] = list(mc.nelecas)
        f["mcscf/ci"] = mc.ci

import pyqmc.api as pyq
mol, mf, mc = pyq.recover_pyscf('mf.chk',ci_checkfile='cas.chk')

However, I get an error as follows:

Traceback (most recent call last):
  File "/projects/wagner/lkwagner/co_newopt/opt_3state.py", line 53, in <module>
    run_optimization(nstates=nstates, nconfig=nconfig,
    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/projects/wagner/lkwagner/co_newopt/opt_3state.py", line 14, in run_optimization
    mol, mf, mc = pyq.recover_pyscf('mf.chk',ci_checkfile='cas.chk')
                  ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "/home/lkwagner/pyqmc/pyqmc/pyscftools.py", line 73, in recover_pyscf
    mc = pyscf.mcscf.CASCI(mol, casdict["ncas"], casdict["nelecas"])
                                ~~~~~~~^^^^^^^^

[lkwagner]

hmm, I think that there was some cruft left in some of the files; I don't get the same error when rerunning it. Is there some issue with it looking in the mf versus cas check file?