[ase-users] problem installing ase
Jens Jørgen Mortensen
jensj at fysik.dtu.dk
Wed Sep 2 10:36:37 CEST 2009
On Wed, 2009-09-02 at 11:23 +0300, Hadas Abir wrote:
> Thanks
>
> Yes, I installed ASE in order to run Dacapo next
>
> Can I still ignore this problem?
No, You will need to install ScientificPython version 2.8 or greater.
Jens Jørgen
> Hadas
>
>
> 2009/9/2 Jens Jørgen Mortensen <jensj at fysik.dtu.dk>
> On Wed, 2009-09-02 at 11:01 +0300, Hadas Abir wrote:
> > Hi again
> > I tried installing all updates for my python version
> >
> > I currently get only one error
>
>
> Don't worry about this error - unless you want to run
> Dacapo/Jacapo
> calculations?
>
>
> > jacapo.py (ScriptTestCase) ...
> > ERROR
> >
> >
> >
> >
> >
> ======================================================================
> > ERROR: jacapo.py (ScriptTestCase)
> >
> ----------------------------------------------------------------------
> > Traceback (most recent call last):
> > File
> "/usr/local/lib/python2.6/dist-packages/ase/test/__init__.py",
> > line 45, in testfile
> > execfile(self.filename, {'display': self.display})
> > File
> "/usr/local/lib/python2.6/dist-packages/ase/test/jacapo.py",
> > line 14, in <module>
> > raise NotAvailable('ScientificPython version 2.8 or
> greater is
> > required')
> > NotAvailable: ScientificPython version 2.8 or greater is
> required
> >
> >
> > It seems the problem is that i do not have the latest
> version for
> > ScientificPython
> > (I have version 2.4)
> >
> > Thanks for all your help
> >
> > Hadas
> >
> >
> > On Wed, Sep 2, 2009 at 9:33 AM, <jensj at fysik.dtu.dk> wrote:
> >
> > > Hi all
> > > I am a new user and I am trying to install ase
> from svn on
> > my computer
> > > intel core 2 with ubunto
> > > when running the tests I am getting the following
> error and
> > the test fail
> > > :
> > >
> > >
> > > Ag-Cu100.py (ScriptTestCase) ... ok
> > > COCu111_2.py (ScriptTestCase) ... ok
> > > asap.py (ScriptTestCase) ... ok
> > > atom.py (ScriptTestCase) ... ok
> > > bader.py (ScriptTestCase) ... ok
> > > build.py (ScriptTestCase) ... ok
> > > coverage.py (ScriptTestCase) ... ok
> > > dimer.py (ScriptTestCase) ... ok
> > > distmom.py (ScriptTestCase) ... ok
> > > emt.py (ScriptTestCase) ... ok
> > > emt1.py (ScriptTestCase) ... ERROR
> > > example.py (ScriptTestCase) ... ok
> > > h2.py (ScriptTestCase) ... ok
> > > io.py (ScriptTestCase) ... ok
> > > jacapo.py (ScriptTestCase) ...
> >
> > /usr/local/lib/python2.6/dist-packages/ase/test/__init__.py:8:
> > > DeprecationWarning: BaseException.message has been
> > deprecated as of Python
> > > 2.6
> > > self.message = message
> > > ok
> > > magmom.py (ScriptTestCase) ... ok
> > > maxwellboltzmann.py (ScriptTestCase) ... ok
> > > md.py (ScriptTestCase) ... ok
> > > n2.py (ScriptTestCase) ... ok
> > > neb.py (ScriptTestCase) ... ok
> > > neighbor.py (ScriptTestCase) ... ok
> > > netcdf.py (ScriptTestCase) ... ok
> > > properties.py (ScriptTestCase) ... ok
> > > pull.py (ScriptTestCase) ... ok
> > > rotate.py (ScriptTestCase) ... ok
> > > rotate_euler.py (ScriptTestCase) ... ok
> > > stm.py (ScriptTestCase) ... ok
> > > strain.py (ScriptTestCase) ... ok
> > > things.py (ScriptTestCase) ... ok
> > > trajectory.py (ScriptTestCase) ... ok
> > > unitcellfilter.py (ScriptTestCase) ... ok
> > > vacancy.py (ScriptTestCase) ... ok
> > > verlet.py (ScriptTestCase) ... ok
> > > vib.py (ScriptTestCase) ... ok
> > > vtk_data.py (ScriptTestCase) ... ok
> > > vtk_pipeline.py (ScriptTestCase) ... ok
> > > COCu111.py (ScriptTestCase) ... ok
> > >
> > >
> >
> ======================================================================
> > > ERROR: emt1.py (ScriptTestCase)
> > >
> >
> ----------------------------------------------------------------------
> > > Traceback (most recent call last):
> > > File
> >
> "/usr/local/lib/python2.6/dist-packages/ase/test/__init__.py",
> > line
> > > 48, in testfile
> > >
> > > execfile(self.filename, {'display':
> self.display})
> > > File
> >
> "/usr/local/lib/python2.6/dist-packages/ase/test/emt1.py",
> > line 20,
> > > in <module>
> > >
> > > qn.run(fmax=0.01)
> > > File
> >
> "/usr/local/lib/python2.6/dist-packages/ase/optimize/__init__.py",
> > > line 110, in
> > > run
> > > f = self.atoms.get_forces()
> > > File
> >
> "/usr/local/lib/python2.6/dist-packages/ase/atoms.py", line
> > 525, in
> > > get_forces
> > >
> > > forces = self.calc.get_forces(self)
> > > File
> >
> "/usr/local/lib/python2.6/dist-packages/ase/calculators/emt.py",
> > > line
> > > 154, in get_forces
> > > self.update(atoms)
> > > File
> >
> "/usr/local/lib/python2.6/dist-packages/ase/calculators/emt.py",
> > > line
> > > 117, in update
> > > self.calculate(atoms)
> > > File
> >
> "/usr/local/lib/python2.6/dist-packages/ase/calculators/emt.py",
> > > line
> > > 208, in calculate
> > > ds = -log(self.sigma1[a] / 12) / (beta *
> p['eta2'])
> > > ValueError: math domain error
> > >
> > >
> >
> ----------------------------------------------------------------------
> > > Ran 37 tests in 205.085s
> > >
> > > FAILED (errors=1)
> > >
> > >
> > > Can you help me solve this problem?
> >
> >
> > I think I have fixed the problems in the latest SVN
> revision.
> > Thanks for
> > reporting this.
> >
> > Jens Jørgen
> >
> > > Many thanks
> > >
> > > Hadas
> > > _______________________________________________
> > > ase-users mailing list
> > > ase-users at listserv.fysik.dtu.dk
> > >
> https://listserv.fysik.dtu.dk/mailman/listinfo/ase-users
> >
> >
> >
> >
> >
> > --
> > Before you print think about the ENVIRONMENT
> >
>
>
>
>
>
>
> --
> Before you print think about the ENVIRONMENT
>
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