[ase-users] Error in test after Installation.

[Jens Jørgen Mortensen]

On 10/21/2016 10:33 AM, Mohammed Ghadiyali wrote:
> Thanks for the reply,
>
> I have used the dnf package (i.e sudo dnf intall python-ase) hence I 
> am not sure of the version, but It should be latest
>
> And I the command tried it got the error below
>
> **********************************************************************
> File "/usr/lib/python2.7/site-packages/ase/build/tools.py", line 248, 
> in tools.stack
> Failed example:
>     interface2 = stack(ag110, si110,
>                        maxstrain=1, distance=2.3)   # doctest:+ELLIPSIS
> Exception raised:
>     Traceback (most recent call last):
>       File "/usr/lib64/python2.7/doctest.py", line 1315, in __run
>         compileflags, 1) in test.globs
>       File "<doctest tools.stack[10]>", line 2, in <module>
>         maxstrain=1, distance=2.3)   # doctest:+ELLIPSIS
>       File "/usr/lib/python2.7/site-packages/ase/build/tools.py", line 
> 291, in stack
>         from scipy.optimize import fmin
>     ImportError: No module named scipy.optimize
> **********************************************************************
> 1 items had failures:
>    1 of  10 in tools.stack
> ***Test Failed*** 1 failures.
>
> Thanks again.

Ok, you can ignore that error.  It just means that you need to install 
scipy for some parts of ASE to work.

I would recommend that you install ase (and numpy, scipy and matplotlib) 
from PyPI with pip as described here:

https://wiki.fysik.dtu.dk/ase/install.html#installation-using-pip

Jens Jørgen

>
>
>
>
> ------------------------------------------------------------------------
> *From:* Jens Jørgen Mortensen <jensj at fysik.dtu.dk>
> *Sent:* Friday, October 21, 2016 1:00 PM
> *To:* Mohammed Ghadiyali; ase-users at listserv.fysik.dtu.dk
> *Subject:* Re: [ase-users] Error in test after Installation.
> On 10/20/2016 11:59 AM, Mohammed Ghadiyali via ase-users wrote:
> >
> > Dear ALL,
> >
> >
> > I have installed ASE via dnf and it has been installed sucessfully.
> > But after running the recommended test I have got following error:
> >
> >
> > ======================================================================
> > ERROR: doctests.py
> > ----------------------------------------------------------------------
> > Traceback (most recent call last):
> >   File "/usr/lib/python2.7/site-packages/ase/test/__init__.py", line
> > 53, in testfile
> >     {'display': self.display})
> >   File "/usr/lib/python2.7/site-packages/ase/test/doctests.py", line
> > 25, in <module>
> >     print(mod, doctest.testmod(mod, raise_on_error=True))
> >   File "/usr/lib64/python2.7/doctest.py", line 1911, in testmod
> >     runner.run(test)
> >   File "/usr/lib64/python2.7/doctest.py", line 1799, in run
> >     r = DocTestRunner.run(self, test, compileflags, out, False)
> >   File "/usr/lib64/python2.7/doctest.py", line 1454, in run
> >     return self.__run(test, compileflags, out)
> >   File "/usr/lib64/python2.7/doctest.py", line 1368, in __run
> >     exc_info)
> >   File "/usr/lib64/python2.7/doctest.py", line 1805, in
> > report_unexpected_exception
> >     raise UnexpectedException(test, example, exc_info)
> > UnexpectedException: <DocTest ase.build.tools.stack from
> > /usr/lib/python2.7/site-packages/ase/build/tools.py:192 (12 examples)>
> >
> > ----------------------------------------------------------------------
> > Ran 138 tests in 45.183s
> >
> > FAILED (errors=1)
> >
> >
> > Is there any issue in the installation and if yes thank what would be
> > the possible solution.
>
> What version of ASE is this?  Can you try this:
>
>      $ python -m doctest --verbose
> /usr/lib/python2.7/site-packages/ase/build/tools.py
>
> Jens Jørgen
>
> >
> > Regards.
> > Ghadiyali Mohammed Kader.
> >
> >
> >
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>