I am having trouble with the basic usage of openfermionpsi4. The error is
molecule = run_psi4(molecule,
run_scf=True,
run_fci=False)
returning
Users/pablo/.local/lib/python3.7/site-packages/openfermionpsi4/_run_psi4.py:226: Warning: No calculation saved. Psi4 segmentation fault possible.
Warning)
To replicate it, I have created a conda environment called openfermion, installed both psi4 and openfermion and run a small code:
conda create -n openfermion python=3.7
conda activate openfermion
-
conda install -c psi4 psi4
as done here -
pip install git+https://github.com/quantumlib/OpenFermion.git@master
as done in the tutorial in the section Basics of MolecularData class. Notice here that just pip installing openfermion will result in aModule not found
error when attemptingfrom openfermion.chem import geometry_from_pubchem, MolecularData
. -
pip install openfermionpsi4
although everything is already installed, so you may as well skip this. - Run the main code in a jupyter notebook (installed for instance via anaconda navigator)
from openfermion.chem import geometry_from_pubchem, MolecularData
from openfermionpsi4 import run_psi4
methane_geometry = geometry_from_pubchem('methane')
print(methane_geometry)
basis = 'sto-3g'
molecule = MolecularData(methane_geometry, basis, multiplicity = 1)
molecule = run_psi4(molecule,
run_scf=True,
run_fci=False)
As indicated previously, this last line will raise an error
Users/pablo/.local/lib/python3.7/site-packages/openfermionpsi4/_run_psi4.py:226: Warning: No calculation saved. Psi4 segmentation fault possible.
Warning)
Thanks in advance for the help