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Download and install ASE
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.. contents::
Requirements for ASE
====================
The following packages are required for basic ASE functionality:
1) **2.2 <= Python <= 2.4** is required. Python is available from `http://www.python.org`_.
**Warning** due to the unmaintained `Numeric `_ package, ASE2 does not work on 64-bit systems with python version > 2.4.
If this is you case consider using the new `ase `_ package.
2) **Numeric Python**. Use the latest `version 24.2`_.
Build preferably from our SRPM (see `Cluster software RPMS `_)
or edit **customize.py** file to configure **Numeric Python** to use the system lapack library.
.. _version 24.2: http://sourceforge.net/project/showfiles.php?group_id=1369&package_id=1351
3) **Scientific Python** from `http://dirac.cnrs-orleans.fr/ScientificPython/`_.
Use the 2.4.11 version. Make sure to install the full netcdf the package (containing required netcdf.h file)
before bulding **Scientific Python**.
See `Cluster software RPMS `_.
The following packages are optional, since they enable the use of some specific external tools.
You only need to install these tools if you want to use the extra tools mentioned:
4) **Rasmol** from `http://www.openrasmol.org/`_.
You can run ASE without RasMol, you just won't be able to plot atoms with the *RasMol* plotter.
Build *RasMol* from our SRPM (see `Cluster software RPMS `_).
Our SRPM uses a python wrapper
(see http://bioinformatics.org/pipermail/molvis-list/2005q2/000173.html), which allows
to run *RasMol* on remote displays (see below). Alternatively the source code of *RasMol*
could be patched (see ``_).
For those who prefer to patch the source, it is included in SRPM, but requires
uncommenting the corresponding line in the spec *file*.
A trick for running *Rasmol* on remote displays.
Check out your X-Windows DISPLAY variable::
# echo $DISPLAY
localhost:11.0
then replace ``localhost`` with ``127.0.0.1``::
# setenv DISPLAY 127.0.0.1:11.0
(Be sure that the number after the : is the same as before!). Then Rasmol works!
Why does this work? Rasmol recognize the ``localhost`` in the ``$DISPLAY`` variable and then it uses a faster way to update the display, but one that only works locally -
it is fooled by *ssh forwarding* the apparently local display to the remote machine you are sitting at.
``127.0.0.1`` is the IP number of ``localhost``, but Rasmol does not recognize that.
5) **Gnuplot**. ASE can use *Gnuplot* via the Gnuplot-Python interface from `http://sourceforge.net/projects/gnuplot-py/`_.
At CAMP/Niflheim we call this RPM *python-gnuplot*. Use the 1.7 version.
See `Cluster software RPMS `_.
6) **Python Pexpect** from `http://pexpect.sourceforge.net/`_.
The current version of *Pexpect* is 2.1, but at Niflheim we use an old version 0.999.
Both versions can be downloaded from the above site.
At CAMP/Niflheim we install the *Pexpect* RPM under the name of *python-pexpect*.
RPM packages for *Pexpect* can be found on
`rpmfind `_.
7) **Matplotlib** `http://matplotlib.sourceforge.net/`_.
Use the 0.90.0 version.
See `Cluster software RPMS `_.
8) **vtk** `http://www.vtk.org/`_.
After installation you may need (if **libvtkRenderingPythonTkWidgets.so** is missing) to make a link::
ln -s /usr/lib/libvtkRenderingPythonTkWidgets.so.5.0 /usr/lib/libvtkRenderingPythonTkWidgets.so
and set the path manually::
export VTK_TK_WIDGET_PATH=/usr/lib
Use the 5.0.3 version.
Installation of a Python-based package
======================================
A Python-based package such as ASE or any of the above mentioned extra packages are usually downloaded as a tar-ball
or from a svn repository.
In order to install the package you have two options (both require superuser priviledges):
1. Install as a Python package::
python setup.py install
2. Build an RPM package and install it on one or many machines::
python setup.py bdist_rpm
You have to locate the finished RPM package after building, it may be in the ``dist/`` subdirectory if correctly implemented,
or in another directory such as ``build/bdist.linux-x86_64/rpm/RPMS/`` (for the x86_64 architecture).
If you don't have root permissions, you will need to add the package directory to your ``PYTHONPATH``
environment variable and use your local copy of the code.
Installation of ASE
===================
Get the source of the latest Campos ASE from svn::
cd
svn checkout https://USER@svn.fysik.dtu.dk/projects/CamposASE2/trunk CamposASE2
where "USER@" part has to be skipped for anonymous access.
Alternatively, get the tar-ball (usually slightly outdated) here: campos-ase-2.3.13.tar.gz_.
.. _campos-ase-2.3.13.tar.gz: [[attachment:campos-ase-2.3.13.tar.gz]]
Make sure that everything works by running the test suite::
cd ASE/Tests
python test.py
To get started with Campos ASE, point your browser at the `CamposASE homepage `_.
Gentoo Linux
------------
Installation on Gentoo Linux is described in the document `Installing CAMPOS software on Gentoo Linux`_.
CentOS Linux
------------
Installation on CentOS Linux is described in the document `Cluster software RPMS `_.
License
=======
The CAMPOS Atomic Simulation Environment is released under the GNU Public License version 2. See the file LICENSE which accompanies the downloaded files, or see the license at GNU's web server at http://www.gnu.org/licenses/gpl.html.