[Debichem-devel] Chemistry wiki page

Andreas Tille tillea at rki.de
Tue Oct 7 06:44:13 UTC 2008

On Tue, 7 Oct 2008, Chris Walker wrote:

> I have added almost all[1] the science-chemistry packages to the
> http://wiki.debian.org/DebianScience/Chemistry page. I have done some
> categorisation of them, but mainly from their descriptions - so
> corrections welcome.

Many thanks for this effort!  As Michael Banck wrote [1] he is
interested in following the scheme of Debian Med for biological
software to maintain a project for chemistry related software.
I would REALLY apreciate this and from my point of view is the
community around chemistry strong enough to follow this path.
I would volunteer to create the initial meta package stuff which
is a precondition for generating tasks pages (and related bugs
pages probably quite soon - I'm currently busy working on this).
I just need the categorisation work first - and some knowledged
person has to do this first!

> apbs Adaptive Poisson Boltzmann Solver in particular I don't know how
> to categorise.
> I have also included the abinitio package abinit and OpenMX - from the
> physics task, and the v-sim structure viewer (again from the physics
> task). Should these be added to the science-chemistry task?

Well, there is certainly an overlap between physics and chemistry
as it is as well between chemistry and biology.  But there is no
reason to not list a package in both sections.  The sections just
assemble what chemistrist need for their work.  Do you think there
is a reason to leave a package out because the package is needed
by physicists or biologists?

So if you ask me we should follow a clear path:

   1. Create tasks files and cdd-dev stuff under
      (or whatever name you prefer)
      --> I volunteer to do this provided somebody takes over the
          categorisation work
   2. Make science-chemistry package simply dependant from meta
      packages debichem-* (as it is done in science-biology).
      --> To enhance the tasks pages I have to work down my todo
          list for the task page creation code to resolve these
          dependencies on the web page (it is quite high on the
          TODO list)
   3. Enhancing DebiChem team by people who volunteer to work
      on categorisation stuff and hunting for prospective packages
   4. Advertising DebiChem as Debian internal solution to make
      Debian the distribution of choice for chemistrists

IMHO Chemistry is the perfect group to grow out of the science
home (if people ever felt home here - IMHO they are much to concentrated
in just package building stuff).

Kind regards


[1] http://lists.debian.org/debian-science/2008/07/msg00077.html


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