Hi,
I am running a simple script downloaded from ase website:
#!/usr/bin/env python
from ase import *
from ase.calculators.siesta import Siesta
from ase.optimize import BFGS
h2o = data.molecules.molecule('H2O')
h2o.center(vacuum =5)
calc = Siesta(label = 'H2O', xc = 'PBE', meshcutoff =200 * units.Ry, basis
= 'dz')
h2o.set_calculator(calc)
dyn = optimize.BFGS( h2o, trajectory='h2o.traj', logfile='bfgs.log')
dyn.run(fmax =0.05)
I got the following error:
Traceback (most recent call last):
File "CourseA.py", line 2, in <module>
from ase import *
File "/usr/lib/python2.7/dist-packages/ase/__init__.py", line 7, in
<module>
from ase.atom import Atom
File "/usr/lib/python2.7/dist-packages/ase/atom.py", line 3, in <module>
import numpy as np
File "/usr/local/lib/python2.7/dist-packages/numpy/__init__.py", line
137, in <module>
import add_newdocs
File "/usr/local/lib/python2.7/dist-packages/numpy/add_newdocs.py", line
9, in <module>
from numpy.lib import add_newdoc
File "/usr/local/lib/python2.7/dist-packages/numpy/lib/__init__.py",
line 13, in <module>
from polynomial import *
File "/usr/local/lib/python2.7/dist-packages/numpy/lib/polynomial.py",
line 17, in <module>
from numpy.linalg import eigvals, lstsq
File "/usr/local/lib/python2.7/dist-packages/numpy/linalg/__init__.py",
line 48, in <module>
from linalg import *
File "/usr/local/lib/python2.7/dist-packages/numpy/linalg/linalg.py",
line 23, in <module>
from numpy.linalg import lapack_lite
ImportError: libifport.so.5: cannot open shared object file: No such file
or directory
My notebook has ubuntu 11.10 x86_64 GNU/Linux
I installed numpy and pysparse from source:
$ python -c "import numpy; print numpy.__version__"
1.6.1
$ python -c "import pysparse; print pysparse.__version__"
1.2-dev224
When I checked the site.cfg files, I found the following:
-in pysparse:
[blas_opt]
libraries = pf77blas, pcblas, atlas
[lapack_opt]
libraries = lapack, pf77blas, pcblas, atlas
-in numpy the site.cfg file:
[blas_opt]
libraries = ptf77blas, ptcblas, atlas
[lapack_opt]
libraries = lapack, ptf77blas, ptcblas, atlas
Are they properly set?
Thanks
Lucia
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