[ase-users] [EXTERNAL] Error calling ase

[Hermes, Eric]

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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