Installed psi4 in Anaconda, but running is a problem

1

I installed psi4 in my Debian Linux following the instructions in http://psicode.org/psi4manual/master/conda.html#quick-installation parts 5 and 6 without any warnings or errors.

However, when I attempt executing psi4 I get the following errors:

comp@AbNormal:~/Apps/anaconda3/envs/p4env/bin$ ./psi4 ~/test.in
Traceback (most recent call last):
File “/usr/lib/python2.7/site.py”, line 563, in
main()
File “/usr/lib/python2.7/site.py”, line 545, in main
known_paths = addusersitepackages(known_paths)
File “/usr/lib/python2.7/site.py”, line 272, in addusersitepackages
user_site = getusersitepackages()
File “/usr/lib/python2.7/site.py”, line 247, in getusersitepackages
user_base = getuserbase() # this will also set USER_BASE
File “/usr/lib/python2.7/site.py”, line 237, in getuserbase
USER_BASE = get_config_var(‘userbase’)
File “/usr/lib/python2.7/sysconfig.py”, line 582, in get_config_var
return get_config_vars().get(name)
File “/usr/lib/python2.7/sysconfig.py”, line 528, in get_config_vars
_init_posix(_CONFIG_VARS)
File “/usr/lib/python2.7/sysconfig.py”, line 412, in _init_posix
from _sysconfigdata import build_time_vars
File “/usr/lib/python2.7/_sysconfigdata.py”, line 6, in
from _sysconfigdata_nd import *
ImportError: No module named _sysconfigdata_nd

I have also installed the latest version of Snyder and it runs without any trouble what so ever.

I would appreciate a pointer towards a solution to this problem.

Thanks in advance.

2

The Psi4 binary has to be running the Anaconda python installed alongside psi4. From your traceback, system python has precedence. I suggest source activate p4env to give the conda python precedence or put psi4 higher in your $PATH. which psi4 python should point to the p4env environment.

3

That was the solution.

Many thanks!!!

4

Unfortunately, I spoke too soon. The source solution was not persistent. It only worked once.

5

For every terminal window you will need to run the source activate command or add this line to your ~/.bash_profile (osx) or ~/.bashrc (linux) file.

6

Now, that did the trick!

Again, many thanks.