[ase-users] problem installing ase

Hadas Abir abir.hadas at gmail.com
Tue Sep 1 13:26:05 CEST 2009


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?

Many thanks

Hadas
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