quantumlib / OpenFermion-PySCF

OpenFermion plugin to interface with the electronic structure package PySCF.
Apache License 2.0
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Optional disable file saving when `run_pyscf` #56

Open we-taper opened 4 years ago

we-taper commented 4 years ago

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'

Related code: save run_pyscf

we-taper commented 3 years ago

Any update for this?