[ase-users] The error of ``python -m ase.test''

[Hongyi Zhao]

2016-03-21 14:25 GMT+08:00 Jens Jørgen Mortensen <jensj at fysik.dtu.dk>:
> On 03/20/2016 08:35 AM, Hongyi Zhao wrote:
>>
>> Hi all,
>>
>> I installed the lastest stable version of ase and the do the following
>> testing:
>>
>> $ python -m ase.test
>>
>> Then I meet the following errors:
>>
>> ======================================================================
>> ERROR: mopac/mopac_cmdline.py
>> ----------------------------------------------------------------------
>> Traceback (most recent call last):
>>    File
>> "/home/werner/anaconda2/lib/python2.7/site-packages/ase/test/__init__.py",
>> line 54, in testfile
>>      {'display': self.display})
>>    File
>> "/home/werner/anaconda2/lib/python2.7/site-packages/ase/test/mopac/mopac_cmdline.py",
>> line 3, in <module>
>>      from ase.calculators.mopac import Mopac
>> ImportError: cannot import name Mopac
>>
>> ----------------------------------------------------------------------
>> Ran 167 tests in 44.635s
>>
>> FAILED (errors=1)
>>
>>
>> Furthermore, I tried the latest develop git version, and meet the same
>> errors.
>>
>> Any hints on this issue?
>
>
> The file:
>
>
> /home/werner/anaconda2/lib/python2.7/site-packages/ase/test/mopac/mopac_cmdline.py
>
> is not part of the latest stable release or the latest development version.
> It looks like you running some mix of an older version of ASE and a newer
> one.  How did you install ASE?  Did you set your $PATH and $PYTHONPATH?

Thanks for pointing this out.  For my case, I use anaconda and the ase
was installed by the following commands:

$ conda install -c https://conda.anaconda.org/jochym python-ase

and then by

$ pip install --upgrade ase

Which make a mixed stuff for my case.

I reinstalled the pip version of ase and removed the conda-repo
version of ase.  And it solve the issue.

As for the lastest git version of ase, I use the following method to install:

$ git clone https://gitlab.com/ase/ase.git ase.git
$ cd ase.git
$ pip install .

And this way will let me using the git version of ase within anaconda
without setting the  PATH and PYTHONPATH environment variables
manually.

Furthermore, I also tried the method said here:
https://wiki.fysik.dtu.dk/ase/install.html, i.e., the following steps:

--------------------------------------
Add ~/ase to your PYTHONPATH environment variable and add ~/ase/tools
to PATH (assuming ~/ase is where your ASE folder is).


Environment variables

PATH

    Colon-separated paths where programs can be found.

PYTHONPATH

    Colon-separated paths where Python modules can be found.

Set these permanently in your ~/.bashrc file:

$ export PYTHONPATH=~/ase:$PYTHONPATH
$ export PATH=~ase/tools:$PATH
--------------------------------------

But, this method will fail for my case, I cann't figure out the reason.

Regards

>
> Jens Jørgen
>
>
>
>>
>> Regards
>
>



-- 
Hongyi Zhao <hongyi.zhao at gmail.com>
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences
GnuPG DSA: 0xD108493