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Optional disable file saving when run_pyscf #56
Description
Can we add an option to not save data in run_pyscf?
Saving data is prohibited in my cluster (error message attached) and is not necessary I guess?
File "/usr/local/lib/python3.6/dist-packages/openfermionpyscf/_run_pyscf.py", line 206, in run_pyscf
pyscf_molecular_data.save()
File "/usr/local/lib/python3.6/dist-packages/openfermion/hamiltonians/_molecular_data.py", line 642, in save
"{}.hdf5".format(self.filename))
OSError: [Errno 18] Invalid cross-device link: 'f73a457b-1fec-42ee-a484-ed2325f89cf0.hdf5' -> '/usr/local/lib/python3.6/dist-packages/openfermion/data/H2_sto-3g_singlet.hdf5'
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we-taper commentedon Oct 9, 2020
Any update for this?
Mounika-2604 commentedon Sep 28, 2026
Hi @we-taper,
I'm a B.Tech CSE student interested in contributing to this issue. I went through the proposal for optionally disabling file saving in
run_pyscf.I'd like to investigate the current implementation, add the requested option, and create tests covering both saving and non-saving behavior.
If this issue is still available, could you please assign it to me? I'd be happy to work on it and submit a PR.
Thank you!
mhucka commentedon Oct 2, 2026
@Mounika-2604 Thank you for your interest! I'll assign it to you.
Also, you've now posted the same request to many issues. You have now at least 2 assigned to you, and experience has shown that it's better for new contributors not to try to tackle too much all at once, so we're going to hold off on assigning more to you for the time being.