[Fsatom] FSAtom News
Xavier Gonze
gonze@pcpm.ucl.ac.be
Thu, 13 Feb 2003 12:26:16 +0100
Dear fellow FSAtom scientists,
[ You receive this mail because you are listed on the FSAtom mailing list
(FSAtom=Free Software project for Atomic-Scale Simulations, see http://www.fsatom.org)
See below for more detail on the mailing list ]
A. Organisation of a tutorial and a workshop
Our CECAM proposals for a tutorial an a workshop have been accepted,
as well as the additional requests to the Psi-k and SIMU networks
for funding the tutorial !
The CECAM workshop, entitled "Component architecture, open standards,
and parallel algorithms", organised by Glenn Martyna, Jakob Schiotz
and Gilles Zerah will take place on 13-15/10/2003.
If interested, contact one of the organisers (e.g. martyna@us.ibm.com)
The CECAM tutorial, entitled "Software solutions for data
exchange and code gluing", organised by Konrad Hinsen and me
will take place on 8-10/10/2003. See the description below.
If interested, contact me.
It might be possible to organize a FSAtom "general assembly" on
Saturday 11/10/2003, to make strategic choices, and renew the committee.
B. The Web site (http://www.fsatom.org)
All the planned functionalities are there :
- the FSAtom manifest
- mailing lists
- list of software for atomic scale computations (about 60 are listed)
- list of links to software tools
Contact Miguel Marques (marques@nautilus.fis.uc.pt) if you have an
additional link to suggest.
C. The pseudopotential work group
In order to reach its goals (see http://www.fsatom.org/manifest.php),
FSAtom plans to set up workgroups. One of these is ready to start.
It will be concerned with the standardization of pseudopotentials.
Karsten Jakobsen (kwj@fysik.dtu.dk) has volunteered to chair it.
There will be more information about it, but in the meantime,
if interested, contact him.
For the FSAtom committee,
Xavier Gonze
--------------------------------------------------------
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From there you will be able to consult the archives,
get the list of adresses, or unsubscribe.
You are mentioned on this mailing list because :
- you have subscribed to it ;
- or you were a participant to a CECAM workshop
on "Open Source softwares"
- or your were known to be interested by the developments
arising within FSAtom
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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@pcpm.ucl.ac.be
K. Hinsen
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, 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 participants.