Skip to content
Switch branches/tags

Latest commit


Git stats


Failed to load latest commit information.
Latest commit message
Commit time
                                *** 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

1) Run './' (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
November 2011