[Debichem-devel] Sponsor shelxle upload

[Michael Banck]

Hi,

On Wed, Feb 08, 2012 at 01:35:16PM +0100, Andreas Tille wrote:
> On Tue, Feb 07, 2012 at 09:27:05PM +0100, Michael Banck wrote:
> > I am happy to take advice on task naming, especially on periodic vs.
> > molecular ab initio.
> > 
> > The following tasks might be useful, what do others think?
> > 
> >  * debichem-base
> 
> Sounds reasonable in principle.
> 
> > Could have bodr, chemical-mime-data and possibly openbabel, plus what
> > else? gnome-chemistry-utils might fit, but that would drag in lots of
> > stuff people might not want on non-graphical workstations.
> 
> We have invented bio-cloud which contains a *subset* of the packages
> inside the bio task which does not need any graphical interface and thus
> is dedicated for installations in clouds, clusters whatever.  When
> designing a task there is no reason to put a package exclusively into
> one single task.  Tasks are not exclusive categories but finally these
> should match user needs.  So if there are potential users who might have
> an interest in non-graphical applications it makes sense to provide such
> a task file.

Good idea, so we could have debichem-base have non-graphical things and
a debichem-workstation task which pulls in the main graphical apps
(pymol, avogadro, gnome-chemistry-utils)
 
> >  * docking
> > 
> >  * python-dev (or just python?)
> > 
> > Would include all the python modules we ship
> 
> I'm personally not a fan of explicitely restricting user oriented tasks
> to a certain language.  OK, I admit that the target user group of this
> tasks are actually developers.  However, if a gifted Python programmer
> will realise that a specific development tool which fits his needs from
> a chemists point of view is available only in Perl/Ruby/Java/Ocaml/...
> he might consider using it anyway and learn the syntax of this other
> language to some extend.  So if you would ask me I would either vote for
> a task
> 
>     debichem-dev
> 
> or if the fields of work might be distinct enough and you really have
> development tools covering those tasks for instance
> 
>     crystallography-dev
>     modelling-dev
>     polymer-dev
> 
> etc.  We have in Debian Med bio-dev (containing things like BioPython,
> BioPerl, BioRuby, BioJava and other development tools) and imaging-dev.
> 
> >  * development
> > 
> > Would include C/C++/Fortran libraries for doing development. Currently I
> > can only think of libsc-dev, but libint{1,2}-dev should be there, as
> > should probably libxc-dev (#602110), and a split-out Global Arrays
> > library from NWChem.
> 
> So in short I would group the development tools according their topic
> and not according to their programming language.  I repeat:  Feel free
> to derive from this suggestion if you think the typical chemist will
> think differently.

Well, the big difference IMHO with python is that you can use it ad-hoc
in the interpreter, just pulling in modules, for doing quick analysis or
computations.  The C/C++/Fortran libraries are really only useful if
you are writing a complete application.


Michael