[gpaw-users] GPAW parallel installation on El Capitan

[Varadharajan Srinivasan]

Dear Jakob,

Thank you very much for your suggestion. I will try it and report back.

Best,
Vardha.

On Sat, Apr 9, 2016 at 1:38 AM, Jakob Schiøtz <schiotz at fysik.dtu.dk> wrote:

> 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
> >
> > _______________________________________________
> > gpaw-users mailing list
> > gpaw-users at listserv.fysik.dtu.dk
> > https://listserv.fysik.dtu.dk/mailman/listinfo/gpaw-users
>
> --
> Jakob Schiøtz, professor, Ph.D.
> Department of Physics
> Technical University of Denmark
> DK-2800 Kongens Lyngby, Denmark
> http://www.fysik.dtu.dk/~schiotz/
>
>
>
>
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