[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://listserv.fysik.dtu.dk/pipermail/ase-users/attachments/20090901/2cfbe695/attachment.html>
More information about the ase-users
mailing list