[ase-users] problem installing ase

[jensj at fysik.dtu.dk]

> 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
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