[Debichem-devel] CP2K & debian

[Michael Banck]

Hi,

On Thu, Mar 05, 2009 at 08:40:50PM +0100, VandeVondele Joost wrote:
> I just noted a thread on 'Extensible Simulation Package for Research on  
> Soft matter'  
> (http://lists.debian.org/debian-science/2009/02/msg00005.html).
>
> I'm one of the developers of CP2K, and I believe there would be quite 
> some interest from our side to get it bundled with a linux distro. We 
> truely want CP2K to be free software, and easily available. CP2K builds 
> and runs out-of-the-box on recent Linux based computers, so it should be 
> doable.

That's very nice to hear!  I have no filed an internal Intent-To-Package
for Debian where packaging progress will be tracked until CP2K hits the
Debian FTP servers: 

http://bugs.debian.org/cgi-bin/bugreport.cgi?bug=518984

You can also send questions or comments to
debichem-devel at lists.alioth.debian.org.

> To answer Michael, CP2K is mature in the sense that there is plenty of  
> functionality that is actively used in research, and some of that  
> functionality is truely unique. At the same time, extensive testing makes 
> sure we rarely ever regress in quality.

OK - I took a quick look over the keyword index it certainly looks very
complete.

> A serious problem seems to be that we (the usual developers) have no idea 
> about what would be needed to facilitate packaging, and so far some  
> motivation has been lacking (building cp2k is easy no? ;-). However, if  
> anybody with real packaging experience would like to do some of the hard  
> work to get us on track, .... this is than welcome. I could help with  
> questions/advice, applying patches to CVS, ...

Well, getting it to build should be possible for us, even though I have
not looked into it recently.  We will send patches in case it is needed.

The bigger problems might be the following:

1. As nobody of us (so far) seems to be using CP2K for their work and/or
is closely tracking its development, we would need guidance on which CVS
revisions are considered useful to upload.  Probably it makes sense to
package and upload a new snapshot every couple of weeks/months unless
there has been some major feature addition or bug fix, but we probably
need to be told about them.  I saw there is a release_2009 branch in
CVS, is this the recommended source?

2. Are data sets (basis sets, force field, pseudo potentials etc.)
licensed under the GPL or a compatible (or at least Free Software)
license as well?  If not, is CP2K mostly usable without that data?

3. I'm afraid there is no top-level documentation about CP2K, right?
Can you maybe recommend one or two published papers which introduce it,
or are all of the published papers rather technical?  What we definetely
need is a good quick summary and a list of the most important features
for the package description that users would search.  If you could help
us with this, that would be great.  Examples would be the psicode (ab
initio) or avogadro (molecular modelling) packages:

http://packages.debian.org/en/squeeze/psi3
http://packages.debian.org/en/squeeze/avogadro


thanks and best regards,

Michael