*** Introduction ***

Aten is a code to do 'stuff' with coordinates / starting configurations for computational chemistry and physics codes. It was written primarily as a means for brushing up on C++ and OpenGL but has ballooned into something that I find useful most days at work as a researcher.

Aten is not guaranteed to work, and is not a full-time project (paid work always gets preference!). However fixes and code extensions will be made where possible, and contributions (especially forcefields and filters) are welcome.

Find a bug? Report it.

Suggestions / comments? Send them on, but be original (writing "Your code sucks." is fair enough, but be brave and give a little detail).

Want to add something in? Great! E-mail me about it. This software is provided under the GPL, so you can take / change / redistribute at will, but it would be nice to be putting everything into the same pot.

                          *** Compilation ***

Brief compilation instructions for Linux-based machines are given here. Full instructions, including guides for Windows and Mac compilation, can be found in the manual.

1) Run './autogen.sh' (if you got Aten via svn)

2) Run './configure' without options use standard locations and build in the Qt GUI. Use --prefix to specify the install location Use --with-qt=framework to use native Qt installation from TrollTech on Macs, otherwise use --with-qt=fink to use the Fink-installed version. Leave blank to take your chances!

Common errors from configure:
i) Cannot find headers for 'readline' (or similar) - you will need to install
   the development package for 'readline', not just the end-user package. On
   OpenSuSE systems, for instance, the relevant package is called 'readline-devel'.

or, if you use CMake Run 'cmake .'

3) Run 'make'.

4) Run 'make install' as root or, if you wish, put the code where you want it. Note for custom installs: the contents of the 'data' directory must be in a location accessible to all users.

5) Set the environment variable ATENDATA to point to the installed data files. For my default configuration (SuSE Linux 10.2) it's /usr/local/share/aten. For example, using 'bash': export ATENDATA='/usr/local/share/aten'. It's a good idea to put this in your .login, .bashrc, or whatever is relevant. Alternatively, a temporary solution is to run Aten with the '--atendata' switch, specifying the full path to the data files. For example: aten --atendata /home/bob/src/aten/data

Tris Youngs tris@projectaten.net November 2011