Download and install ASE
The following packages are required for basic ASE functionality:
- Python 2.2 or later is required. Python is available from http://www.python.org.
- Numeric Python. Use the latest version 24.2. Build preferably from our python-numeric-24.2-1.1.el5.fys.src.rpm or edit customize.py file to configure Numeric Python to use system lapack library.
- Scientific Python from http://dirac.cnrs-orleans.fr/ScientificPython/. Use 2.4.10 version.
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:
Rasmol from http://www.openrasmol.org/.
- 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.
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.
- Matplotlib (Jens Jørgen ?).
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 CVS repository.
In order to install the package you have two options (both require superuser priviledges):
Install as a Python package:
python setup.py install
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.
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.