You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
$ 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
The text was updated successfully, but these errors were encountered:
The example
generate_diatomic.py
fails:Version: 0.5
Python-3.9
FreeBSD 13.1
The text was updated successfully, but these errors were encountered: