[Debichem-devel] abinitio QM packages - was Re: Extensible Simulation Package for Research on Soft matter

[Michael Banck]

On Tue, Feb 03, 2009 at 04:27:08PM +0000, Chris Walker wrote:
> Depends: cp2k
> Homepage: http://cp2k.berlios.de/
> License: GPL 
> Pkg-Description: Electronic structure calculations 
>  Perform atomistic and molecular simulations of solid state, liquid, molecular
>  and biological systems. It provides a general framework for different methods
>  such as e.g. density functional theory (DFT) using a mixed Gaussian and plane
>  waves approach (GPW), and classical pair and many-body potentials.

I've had my eyes on cp2k for a while now - but they don't seem to
release, just develop in CVS which makes me a bit cautious.

In general, I think we should move away from (my old) goal of packaging
every science (or chemistry in my case) oriented Free Software package
and start looking more closely on how useful and mature the software is.
Not sure what good measures are there - certainly if one of us needs it
on a daily basis for their scientific work it's a good candidate for the
archive.  Otherwise, maybe we can look at upstream activity, publication
count (if there is a clear reference and it makes sense to cite the
package) or other things.


Michael