We recommend running ASE and GPAW in the Databar.  If you insist, you can install it on your own machine.

Installing ASE/GPAW on your Linux machine.

1. Install the pygtk/python-gtk and libxc prerequisites (all other prerequisites were installed when you installed IPython)

On Ubuntu, do

sudo apt-get install python-dev liblapack-dev

sudo apt-get install python-gtk2 libxc-dev

sudo apt-get install openmpi-bin libopenmpi-dev    (only if you have multiple processors and want to run in parallel)

On other Linuxes, find the corresponding package and install it.  It is very likely that libxc (exchange-correlation functionals) are not available on your Linux distribution, if so download and install the newest version from here:  http://www.tddft.org/programs/octopus/wiki/index.php/Libxc:download

2. Get the latest developer version of ASE from the repository:

cd $HOME

git clone https://gitlab.com/ase/ase.git

If the git command does not exist, please install the subversion package (on Ubuntu: sudo apt-get install git)

3. Add ASE and GPAW to your PATH and PYTHONPATH by adding these lines to your .bashrc file

# ASE environment variables

export PATH=$HOME/ase/tools:$PATH

export PYTHONPATH=$HOME/ase:$PYTHONPATH

# GPAW environment variables

export GPAW_HOME=${HOME}/gpaw

export GPAW_PLATFORM=`python -c "from distutils import util, sysconfig; print util.get_platform()+'-'+sysconfig.get_python_version()"`

export PYTHONPATH=${GPAW_HOME}:${PYTHONPATH}

export PYTHONPATH=${GPAW_HOME}/build/lib.${GPAW_PLATFORM}:${PYTHONPATH}

export PATH=${GPAW_HOME}/build/bin.${GPAW_PLATFORM}:${GPAW_HOME}/tools:${PATH}

export GPAW_SETUP_PATH=${HOME}/gpaw-setups-0.9.11271

IMPORTANT: This wiki breaks the GPAW_PLATFORM line into two lines, it must be one long line!

Log out and log in again after editing your .bashrc file

4. Run the ASE self-test: https://wiki.fysik.dtu.dk/ase/download.html#running-tests

5. Get the latest developer version of GPAW from the repository, and compile it:

cd $HOME

export GPAW_HOME=$HOME/gpaw

svn checkout https://svn.fysik.dtu.dk/projects/gpaw/trunk gpaw

cd gpaw

python setup.py build_ext

You will now have the compiled package in build/lib.<platform>-<python_version> (for example build/lib.linux-x86_64/2.7).

If you installed OpenMPI, you should also have a special-build Python interpreter called gpaw-python in build/bin.<platform>-<python_version>

6. Install the PAW setup files.

Go to the page https://wiki.fysik.dtu.dk/gpaw/setups/setups.html and download the latest setup file gpaw-setups-0.9.11271.tar.gz

Put it in your home folder, and unpack it

tar xvfz gpaw-setups-0.9.11271.tar.gz

This should create a folder called gpaw-setups-0.9.11271, check that this is the same folder that you specified in the .bashrc file.

7. Run the gpaw self-test:   https://wiki.fysik.dtu.dk/gpaw/install/installationguide.html#run-the-tests

Installing ASE/GPAW on your Mac.

We assume you have already installed IPython and its prerequisites.  You will now need to install a few more prerequisites for GPAW:

1. Install libxc and optionally openmpi.  

Unfortunately, homebrew installs libxc version 2.2.0, which is broken (GPAW cannot compile).  To get version 2.2.1 instead, replace the file /usr/local/Library/Formula/libxc.rb with this one:  libxc.rb

brew install libxc

brew install openmpi    (optional, only if you have multiple processors and want to run in parallel).

2. Follow the instructions for Linux, but skip the first step.  IMPORTANT:  In step 3, edit the .bash_profile file instead of the .bashrc file, for some reason that we do not understand the shell on a Mac reads that one instead.

Installing ASE/GPAW on Windows.

WARNING: Running GPAW and ASE on Windows is experimental, it is more likely to fail, and we are not very likely to be able to help you.

We assume that you have already installed Python using the Python(x,y) distribution.

1.  Download pygtk here: http://ftp.gnome.org/pub/GNOME/binaries/win32/pygtk/2.24/  Choose the file called pygtk-all-in-one-2.24.0.win32-py2.7.msi   (note the all-in-one and the py2.7 version !   It is 6-8 places down the list).  Download it and run it.

2. Download the ASE installer, and run it:  python-ase-win32.msi

3. Download the GPAW installer, and SAVE it (do not run it): gpaw.win32-py2.7.msi  Now click on Open Folder.  For some bizarre reason, Internet Explorer will have renamed the file to gpaw.win32-py2.7.man.  Rename the extension from man to msi, then run it.

4. Download the gpaw-setups from here: https://wiki.fysik.dtu.dk/gpaw/setups/setups.html  The file is a Unix compressed archive, if you cannot unpack it, install 7-zip available from www.7-zip.org  Unpack the setups into C:\gpaw-setups.  Note that you probably need to unpack twice with 7-zip, once for the gzip compression, and once for the tar-file bundling.  And even then, the files undoubtedly ends in the wrong place, and you have to move them manually.

First install ASE by following the instructions here:  https://wiki.fysik.dtu.dk/ase/download.html#windows  Note that you have a

Then install GPAW like this: