[ase-users] [EXTERNAL] Error calling ase

[Hermes, Eric]

(Please keep replies on-list)

Liney,

Please try running the command "pip install ase --user --upgrade".

I can't provide any further insight without more specific information, e.g. scripts that are failing or full error messages.

Regards,
-- 
Eric Hermes
Postdoctoral Researcher
Sandia National Laboratories

On 8/22/19, 11:00, "Arnadottir, Liney" <Liney.Arnadottir at oregonstate.edu> wrote:

    thank you for your help Eric
    
    It look likes there are some odd decencies on my cluster that I can not change without admin access. I tried reinstalling everything (I’m using pip) and the problem remains.
    
    regards
    Liney
    
    > On Aug 20, 2019, at 12:52 PM, Hermes, Eric <ehermes at sandia.gov> wrote:
    > 
    > Liney,
    > 
    > Can you explain the process you are following to set up the virtual environment with ASE? It's not very clear to me. Are you using pip? Is this a release version or pulled from GitLab?
    > 
    > In general, it is highly inadvisable to set PYTHONPATH and PYTHONHOME manually. These environment variables always cause more problems than they solve.
    > 
    > The error you are seeing when trying to use the "ase" command line tool indicates that the "ase" script located at /nfs/stak/users/arnadotl/.local/bin/ase is trying to use a different version of Python than the one you used to install ASE. This can be verified by looking at the very first line of the "ase" script. For example, on one of the clusters I use the very first line of this file reads:
    > 
    > #!/usr/bin/python3
    > 
    > Which is the Python executable I use for ASE on this cluster. Your file should start with:
    > 
    > #!/env3/bin/python
    > 
    > Or something along those lines. If it doesn’t then ASE hasn't been installed with the correct version of Python. Don't edit the file -- reinstall ASE following this guide: https://wiki.fysik.dtu.dk/ase/install.html
    > 
    > I hope this helps.
    > -- 
    > Eric Hermes
    > Postdoctoral Researcher
    > Sandia National Laboratories
    > 
    > On 8/20/19, 12:11, "ase-users-bounces at listserv.fysik.dtu.dk on behalf of Arnadottir, Liney via ase-users" <ase-users-bounces at listserv.fysik.dtu.dk on behalf of ase-users at listserv.fysik.dtu.dk> wrote:
    > 
    >    Hi 
    > 
    >    I just reinstalled python/ase etc after a cluster reboot and I’m having hard getting are running in an virtual environment, I always get this error
    > 
    >    Traceback (most recent call last):
    >      File "/nfs/stak/users/arnadotl/.local/bin/ase", line 6, in <module>
    >        from ase.cli.main import main
    >    ModuleNotFoundError: No module named 'ase'
    > 
    >    I suspect it has to do with how I set PYTHONHOME or PYTHONPATH but I guess I’m running out of ideas how to change that, which also seems to point to the correct folders.
    >    which ase returns
    >    /.local/bin/ase
    > 
    >    and which python
    >    /env3/bin/python
    > 
    >    python -V
    >    Python 3.6.8
    > 
    >    thank you for you help
    >    liney
    > 
    > 
    > 
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