[Debichem-devel] Sponsor shelxle upload

Andreas Tille andreas at an3as.eu
Wed Feb 8 12:35:16 UTC 2012

Hi Michael,

thanks for working on these tasks.  I try to answer your questions from
a non-chemist point of view but with some experience about Blends tasks.

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.

As a pendant you could have a task debichem-workstation which pulls in
all the graphical stuff.  This is done by the Debian GIS people who
consider it as a typical user request to pull in a large amount of GIS
applications (I'm personally not totally convinced about this approach
but also there I'm no expert and trust the people who designed this task
according to contacts with users).
>  * 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


or if the fields of work might be distinct enough and you really have
development tools covering those tasks for instance


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.

Kind regards



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