[MMTK] CECAM tutorial in October

Konrad Hinsen hinsen at cnrs-orleans.fr
Thu Jun 12 23:14:53 EDT 2003

Concerning the 2003 CECAM Tutorial "Software Solutions for Data Exchange and 
Code Gluing", to be held in Lyon, 8-10 October 2003 (see the attached 
announcement), we still can accomodate a few participants
(preferably PhD students or Postdocs), with a three-day per diem of 75 
Euros/day, and up to 175 Euros for the travel expenses. Those who are 
interested are requested to fill in the small form below and send it to any 
one of us as soon as possible.

Xavier Gonze and Konrad Hinsen

Name of the participant :
(PhD student, Postdoc..):
e-mail address          :
Address                 :
Telephone               :

Konrad Hinsen                            | E-Mail: hinsen at cnrs-orleans.fr
Centre de Biophysique Moleculaire (CNRS) | Tel.: +33-
Rue Charles Sadron                       | Fax:  +33-
45071 Orleans Cedex 2                    | Deutsch/Esperanto/English/
France                                   | Nederlands/Francais

CECAM - psi-k - SIMU joint Tutorial

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

Location : Lyon
Dates : 8-10 october, 2003

Purpose : In this tutorial, we will teach software tools and standards that
have recently emerged in view of the exchange of data (text and binary) and 
gluing of codes:
(1) Python, as scripting language, its interfaces with C and FORTRAN ;
(2) XML, a standard for representing structured data in text files ;
(3) netCDF, a library and file format for the exchange and storage of
binary data, and its interfaces with C, Fortran, and Python

Organizers :
X. Gonze
gonze at pcpm.ucl.ac.be

K. Hinsen
hinsen at cnrs-orleans.fr

2) Scientific content

Recent discussions, related to the CECAM workshop on "Open Source Software for 
Microscopic Simulations", June 19-21, 2002, to the GRID concept 
(http://www.gridcomputing.com), as well as to the future Integrated 
Infrastructure Initiative proposal linked to the European psi-k network 
(http://psi-k.dl.ac.uk), 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"
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 
framework for building mark-up languages, allowing to set-up self-describing 
documents, readable by humans and machines. netCDF allows binary 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 leading 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.

Tentative 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
J. Schiotz (Lyngby, Denmark), instructor
J. Van Der Spoel (Groningen, The Netherlands), instructor
M. van Loewis (Berlin, Germany), instructor

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.

Our budget will allow contributing to travel and local expenses of up to 20 

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