[Debichem-devel] Sponsor shelxle upload
Michael Banck
mbanck at debian.org
Thu Feb 9 10:59:52 UTC 2012
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
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