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quantumlib / OpenFermion-PySCF

OpenFermion plugin to interface with the electronic structure package PySCF.
Apache License 2.0
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Permission denied: '08fd403b-e30d-4e78-97d5-dcb570445762.hdf5' -> '/usr/local/lib/python3.9/site-packages/openfermion/testing/data/H2_sto-3g_singlet_0.7414.hdf5' #64

Open yurivict opened 2 years ago

yurivict commented 2 years ago

The example generate_diatomic.py fails:

$ python3.9 generate_diatomic.py
Hartree-Fock energy for H2_sto-3g_singlet_0.7414 (2 electrons) is -1.1166843870853405.
MP2 energy for H2_sto-3g_singlet_0.7414 (2 electrons) is -1.1298551535553094.
CISD energy for H2_sto-3g_singlet_0.7414 (2 electrons) is -1.1372701746609026.
CCSD energy for H2_sto-3g_singlet_0.7414 (2 electrons) is -1.137270340640918.
FCI energy for H2_sto-3g_singlet_0.7414 (2 electrons) is -1.137270174660904.
Traceback (most recent call last):
  File "/usr/local/lib/python3.9/shutil.py", line 825, in move
    os.rename(src, real_dst)
PermissionError: [Errno 13] Permission denied: '08fd403b-e30d-4e78-97d5-dcb570445762.hdf5' -> '/usr/local/lib/python3.9/site-packages/openfermion/testing/data/H2_sto-3g_singlet_0.7414.hdf5'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/disk-samsung/freebsd-ports/science/py-OpenFermion-PySCF/work-py39/OpenFermion-PySCF-0.5/examples/generate_diatomic.py", line 54, in <module>
    molecule = run_pyscf(molecule,
  File "/usr/local/lib/python3.9/site-packages/openfermionpyscf/_run_pyscf.py", line 205, in run_pyscf
    pyscf_molecular_data.save()
  File "/usr/local/lib/python3.9/site-packages/openfermion/chem/molecular_data.py", line 717, in save
    shutil.move("{}.hdf5".format(tmp_name), "{}.hdf5".format(self.filename))
  File "/usr/local/lib/python3.9/shutil.py", line 845, in move
    copy_function(src, real_dst)
  File "/usr/local/lib/python3.9/shutil.py", line 444, in copy2
    copyfile(src, dst, follow_symlinks=follow_symlinks)
  File "/usr/local/lib/python3.9/shutil.py", line 266, in copyfile
    with open(dst, 'wb') as fdst:
PermissionError: [Errno 13] Permission denied: '/usr/local/lib/python3.9/site-packages/openfermion/testing/data/H2_sto-3g_singlet_0.7414.hdf5'

Version: 0.5 Python-3.9 FreeBSD 13.1