[MMTK] CECAM Tutorial

Konrad Hinsen hinsen@cnrs-orleans.fr
Thu, 6 Feb 2003 12:45:45 +0100

An announcement for a tutorial covering Python and othe techniques of int=
to MMTK users. I think the financial support is limited to European=20



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 th=
have recently emerged in view of the exchange of data (text and binary) a=
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

K. Hinsen

2) Scientific content

Recent discussions, related to the CECAM workshop on "Open Source Softwar=
e for=20
Microscopic Simulations", June 19-21, 2002, to the GRID concept=20
(http://www.gridcomputing.com), as well as to the future Integrated=20
Infrastructure Initiative proposal linked to the European psi-k network=20
(http://psi-k.dl.ac.uk), have made clear that one challenge for the comin=
years is the ability to establish standards for accessing codes, transfer=
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 computatio=
physics and chemistry community. XML (eXtended Markup Language) is a=20
framework for building mark-up languages, allowing to set-up self-describ=
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,=
HDF), but these three have proven suitable for atomic-scale simulations,
in the framework of leading projects like CAMPOS=20
(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 DEMOCRIT=
context), among others, have made clear their interest for these. All of=20
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 permane=
scientists, involved in code development. It is assumed that the attendan=
have a good knowledge of UNIX, and C or FORTRAN.

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