From: <av...@fa...> - 2012-02-10 01:40:08
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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 |