[Debichem-devel] Package categories

[Michael Banck]

On Sun, Jun 29, 2008 at 07:03:58PM +0100, Chris Walker wrote:
> == Chemistry ===
> field::chemistry
> 
> === Structure calculation ===
> 
> ==== Abinitio  ====
> (should DFT be listed separately here?

DFT is ab initio, despite all rumours.
 
> Abinit (currently under physics)
> MPQC
> psi
> 
> 
> ==== Semi Empirical ====
> mopac
> 
> 
> === Molecular graphics ===
> Bkchem
> rasmol
> pymol
> Gabedit (possibly also referenced in abinitio)
> Chemtool
> garlic
> gchempaint
> grcystal
> Gdis
> jmol

Certainly the chemistry stuff should get better sorted, and this is on
my TODO list for debichem.  In particular, the last group needs more
grouping (molecular modelling, 2D structure editing etc.)

At the same time, I am wondering why abinit got uploaded to pkg-scicomp
without consulting the debichem team first?  If abinit is really only
interesting to physicists I guess that's fine, but the description seems
to indicate otherwise.  It seems pointless to have competing packaging
groups around, I thought pkg-scicomp was mainly packaging software which
is of general interest to scientific computing (like lapack, blas,
etc.), not specific applications for which other packaging groups (and
debian-science more generally) are already available.


cheers,

Michael