Subject: Towards a Common Data and Command Representation for Quantum Chem istry

From: "Couch, PA (Philip)" <P.A.Couch(at)dl.ac.uk>
Date: Fri, 23 Jul 2004 13:54:33 +0100

Towards a Common Data and Command Representation for Quantum Chemistry - the
eCCP1 Project.

The eCCP1 project is a collaboration between CCP1 (Quantum Chemistry) of the
UK CCPs (http://www.ccp.ac.uk/) and the CLRC Daresbury Laboratory's
e-Science Centre (http://www.e-science.clrc.ac.uk). The project aims to
develop, with broad consensus, mechanisms to facilitate the interoperation
of quantum chemistry and other codes, allowing, for example, a plug-and-play
approach to techniques such as QM/MM, or tools such as graphical user
interfaces. The eCCP1 project also builds on developments in Grid technology
and other e-science activities to enable effective use of Grid resources by
the quantum chemistry community.

A specific first object for the eCCP1 project is to track and develop, where
necessary, emerging standards in computational chemistry data and command
representation, with the aim of producing a common widely-accepted format
for quantum chemistry data. The project is beginning to gather the
requirements for the data and meta-data models and associated tools from the
international quantum chemistry community. If you have an interest in this
area, I would encourage you to participate at this early stage, as any
comments/suggestions that you may have could impact on our decisions and
would be very gratefully received. Some information has already been
collected via meetings such as those at NeSC 'Toward a Common Data and
Command Representation for Quantum Chemistry'
(http://www.nesc.ac.uk/esi/events/394/) and 'CCP/e-Science Workshop'
(http://www.nesc.ac.uk/esi/events/298/). It is also planned to start
discussions on the eCCP TWiki site (http://grids.ac.uk/eccp) and email list
(eccp-data(at)forge.nesc.ac.uk). 

Reference implementation tools will be available at NeSCForge
(http://forge.nesc.ac.uk/projects/eccp) and data and meta-data models will
available at the eCCP TWiki site. The models will be made available as UML
and XML schema. Detailed discussions will take place on the mail list and
overview documents will be maintained at the TWiki site. These overviews
will include details of the components of the models and software tools and
issues associated with each. An initial document, based on the data-type
discussions at the NeSC meeting, can now be found at the site. The TWiki
documents will be editable by anyone who has registered at the site and been
given edit access permissions (please see the site main page for guidance). 

This project is about producing something which is practically useful for
quantum chemistry and based on the desires of the quantum chemistry
community, so if you have an interest, please get involved.

For more information on the eCCP1 project, please refer to the eCCP TWiki
site (http://grids.ac.uk/eccp).

Very best wishes,

Philip Couch.

--

Dr Philip Couch,
A46,
CCLRC Daresbury Laboratory,
Daresbury,
Warrington,
Cheshire,
WA4 4AD,
UK.

E-mail: p.a.couch(at)dl.ac.uk