[Fsatom] Proposal : CECAM Tutorial

[Xavier Gonze]

Dear FSAtom,

Konrad Hinsen and I have recently submitted
to the CECAM and the SIMU and psi-k networks a tutorial
proposal, entitled "Software solutions
for data exchange and code gluing".

Please find this text below, for your information ...

Best regards,
Xavier

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Proposal for a CECAM - psi-k - SIMU joint Tutorial

1) Title (tentative): Software solutions for data exchange and
code gluing.

Location : Lyon
Dates : three days in May or June 2003 (should be synchronized
     with a CECAM workshop dealing with component architectures)

Purpose : In this tutorial, we will teach
software tools and standards that
have recently emerged in view of the exchange of data
(formatted and unformatted) and gluing of codes :
(1) Python, as scripting langage, its interfaces with C and FORTRAN ;
(2) XML, as the leading standard for formatted data exchange ;
(3) netCDF, as an emerging standard for unformatted data exchange,
      its interfaces with C and FORTRAN.

Organizers :
X. Gonze
Université Catholique de Louvain
1, place Croix du Sud
B-1348 Louvain-la-Neuve
Belgium
gonze@pcpm.ucl.ac.be

K. Hinsen
Centre de Biophysique Moleculaire (CNRS)
Rue Charles Sadron
F-45071 Orleans Cedex 2
France
hinsen@cnrs-orleans.fr


2) Scientific content

Recent discussions, related to the CECAM workshop
on "Open Source Software for Microscopic Simulations",
June 19-21, 2002, as well as to the
future I3 initiative linked to psi-k,
or to GRIDS, have made clear that one
challenge for the coming years is the ability
to establish standards for accessing codes,
transferring data between codes,
testing codes against each other, and become able
to "glue" them (this being facilitated by the
Free Software concept).

In the present tutorial, we would like
to teach three "software solutions" that have
recently emerged, to face this challenge : Python,
XML and netCDF.

Python is now the de facto "scripting langage" standard
in the computational physics and chemistry community.
XML (eXtended Markup Language) is a mark-up langage,
(somehow linked to HTML),
allowing to set-up self-describing documents, readable
by humans and machines. netCDF allows unformatted files
to be portable accross platforms.
It is not our aim to cover
all possible solutions to the above-mentioned challenges
(e.g. PERL, Tcl, or HDF), but these three have proven
suitable for atomic-scale simulations,
in the framework of projects like
CAMPOS (http://www.fysik.dtu.dk/campos), MMTK
(http://dirac.cnrs-orleans.fr/MMTK),
and GROMACS (http://www.gromacs.org). Other software
projects like ABINIT (http://www.abinit.org) and
PWSCF (http://www.pwscf.org - in the DEMOCRITOS context),
among others, have made clear their interest for these.
All of these software solutions can be used without
having to buy a licence.

Program of the tutorial.
Lectures in the morning, hands-on training in the afternoon.

1st day
-------
2h   Python basics
1h   Interface : Python/C or FORTRAN
1h   XML basics
Afternoon   Training with Python, and interfaces with C and FORTRAN

2nd day
-------
2h   Python : object oriented
           (+ an application to GUI and Tk)
1h   Interface : Python/XML
1h   Interface : XML + C or FORTRAN
Afternoon   Training with XML + interfaces

3rd day
-------
1h   Python : numerical
1h   netCDF basics
1h   Interface : netCDF/Python
1h   Interface : netCDF/C or FORTRAN
Afternoon   Training with netCDF + interfaces


3) List of lecturers

K. Hinsen (Orleans, France), organizer
X. Gonze (Louvain-la-Neuve, Belgium), organizer
K. Jakobsen (Lyngby, Denmark), instructor (already accepted)
J. Schiotz (Lyngby, Denmark), instructor (already accepted)
and likely two more instructors, of which
at least one computer science expert.

The four first develop codes for atomic-scale simulations
(Molecular Dynamics as well as Electronic Structure)
and are familiarized with (or even experts of) the
software solutions to be presented.


4) Number of participants : around 20,
Most of the participants
should be PhD students, postdoc
or young permanent scientists, involved
in code development. It is assumed that
the attendants have a good knowledge of UNIX,
and C or FORTRAN.

5) Budget :

The travel and local expenses of 6 instructors,
and 20 participants should be covered.
Per participant :
three days/nights (3x75 Euros=225 Euros)
average travel expenses (175 Euros)
This makes an average 400 Euros per attendant.
Altogether : 10400 Euros

We have applied for 4000 Euros at the psi-k network.
We hope the CECAM and SIMU can cover the
remaining 6400 Euros.