[gpaw-users] GPAW parallel installation on El Capitan

[Jakob Schiøtz]

This is VirtualEnv doing its “magic”.  I was never able to get gpaw or asap to work with virtualenv, because they use their own python interpreter (which breaks virtualenv).  But strangely, it always worked for Marcin who wrote the instructions.  I think it was a difference between using the build-in python or the homebrew python.

Try without using virtualenv.  But in that case it is essential to use the homebrew Python, so you can clean up if something goes horribly wrong.  Try for example to follow these instructions: https://wiki.fysik.dtu.dk/asap/Installing%20ASE%2C%20Asap%20and%20GPAW%20on%20a%20Mac
Just skip the installation of Asap, you do not need it.

Best regards

Jakob


> On 08 Apr 2016, at 13:43, Varadharajan Srinivasan via gpaw-users <gpaw-users at listserv.fysik.dtu.dk> wrote:
> 
> Dear Ask,
> 
> Thank you for the prompt reply. 
> 
> You run "gpaw info" in serial, so it has no scalapack.
> 
> Try "gpaw-python $(which gpaw) info".
> 
> I ran this and got an error :
>  gpaw-python $(which gpaw) info
> Traceback (most recent call last):
>   File "/Users/vardha/Virtualenvs/gpaw-trunk/bin/gpaw", line 2, in <module>
>     from gpaw.cli.main import main
> ImportError: No module named gpaw.cli.main
>  
> In fact, someone should probably add that trick to the web page if it
> isn't there already.
> 
> They don't find ASE installed.  Please check that you can import ase
> from gpaw-python, e.g. gpaw-python -c "import ase"
> 
> I then tried  gpaw-python -c "import ase" and got :
> Traceback (most recent call last):
>   File "<string>", line 1, in <module>
> ImportError: No module named ase
> 
> Is there something wrong with my paths? I installed GPAW in virtualenvs and used  the .bash_profile  below. 
> 
> Thanks,
> Vardha.
> 
> # Set architecture flags
> export ARCHFLAGS="-arch x86_64"
> 
> # personal installation of pip
> export PATH=/Users/$USER/pip_latest:$PATH
> export PYTHONPATH=/Users/$USER/pip_latest:$PYTHONPATH
> 
> pyver=`python -c "from distutils import sysconfig; print sysconfig.get_python_version()"`
> 
> # pip --user installations of packages
> export PATH=/Users/$USER/Library/Python/${pyver}/bin:$PATH
> export PYTHONPATH=/Users/$USER/Library/Python/${pyver}/lib/python/site-packages:$PYTHONPATH
> 
> # homebrew
> # Ensure user-installed binaries take precedence
> export PATH=/usr/local/bin:$PATH
> export PYTHONPATH=/usr/local/lib/python${pyver}/site-packages:$PYTHONPATH
> # hack gtk-2.0
> export PYTHONPATH=/usr/local/lib/python${pyver}/site-packages/gtk-2.0:$PYTHONPATH
> # https://github.com/mxcl/homebrew/issues/16891
> export PKG_CONFIG_PATH=`brew --prefix libffi`/lib/pkgconfig:$PKG_CONFIG_PATH
> export PKG_CONFIG_PATH=/opt/X11/lib/pkgconfig:$PKG_CONFIG_PATH
> export PKG_CONFIG_PATH=/usr/local/lib/pkgconfig:$PKG_CONFIG_PATH
> 
> # virtualenv
> # virtualenv should use Distribute instead of legacy setuptools
> export VIRTUALENV_DISTRIBUTE=true
> # Centralized location for new virtual environments
> export PIP_VIRTUALENV_BASE=$HOME/Virtualenvs
> # pip should only run if there is a virtualenv currently activated
> export PIP_REQUIRE_VIRTUALENV=true
> # cache pip-installed packages to avoid re-downloading
> export PIP_DOWNLOAD_CACHE=$HOME/.pip/cache
> 
> Then try within mpirun.
> 
> Best regards
> Ask
> 
> > Thanks,
> > Vardha.
> >
> > _______________________________________________
> > gpaw-users mailing list
> > gpaw-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
> 
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--
Jakob Schiøtz, professor, Ph.D.
Department of Physics
Technical University of Denmark
DK-2800 Kongens Lyngby, Denmark
http://www.fysik.dtu.dk/~schiotz/