Links to Material Referenced at the CECAM Meeting

Wednesday

Intro and Showcases

Phil Couch - Information Exchange in Computational Chemistry and Materials Physics - An Overview

Links: Paper from UK e-Science All Hands Meeting


Peter Murray-Rust - Overview of CML

Links:


Daniel Wilson - MaterialsGrid and CML

Links:


Thomas Schulthess - XML I/O Subsystem for Computational Nanoscience

Links:


Kim Baldridge - Grid Enabled Molecular Science Through Online Networked Environments

Links:


Richard Bruin - Automatically extracting metadata from CML for combinatorial simulations on the grid

Links:


Osvaldo Gervasi - On the structuring of the computational chemistry Virtual Organization COMPCHEM

Links:Talk


Ongoing efforts in data formats

Xavier Gonze - Specification of file formats for NANOQUANTA

Links:
*Nanoquanta Specification Web page
*Talk (pdf)
*Talk (ppt)


Javier Junquera - A proposal for a unified norm-conserving pseudopotential format

Links: Talk


Paolo Giannozzi - Data file exchange in Quantum-ESPRESSO

Links: Talk


Konrad Hinsen - Data representation for biomolecular systems: technical and political challenges

Abstract Talk

Links:

* FSAtom workgroup on open standards for Molecular Mechanics

* Report of the CRBM workshop (Computational Representation of BioMolecules)


Demonstration

Jon Wakelin - Demonstration of XML tools: xmlf90

Links:Home page of xmlf90 FortranParsing


Toby White - XSLT transforms

Links:


Thursday

Electronic Structure Codes

Francois Gygi - XML Schema Design for First-Principles Molecular Dynamics

Links: Current XML Schema for FPMD with example of FPMD sample and atomic species: http://www.quantum-simulation.org


Jeongnim Kim - Object representations for quantum simulations

Links: Presentation


Matthias Troyer - The ALPS project

Links:


Anton Kozhevnikov - Unified XML I/O approach in DFT and model codes for real materials: from crystal structure to magnetic susceptibility

Links:


Peter Knowles - Data representation in the Molpro quantum chemistry package

Links:


Elda Rossi - A common format for Quantum Chemistry

Links:Talk


Paul Sherwood - Building an Infrastructure for Quantum Chemistry: Data Sharing and Graphical User Interfaces Abstract Talk

Links: CCP1GUI page


Discussion

Peter Murray-Rust - Material leading to discussion: Data markup hierarchies and interoperation

Links:


Demonstration

Michael Summers - An Introduction to the Use of XMLDIR and QuickSchema

Links:


Friday

Other Tools

Rasmus Fogh - CCPN - automatic code generation from UML data models

Links:


Phil Couch - Information Exchange in Computational Chemistry and Materials Physics - AgentX Abstract

Links:


Toby White - Evolutionary Construction of Higher-level Constraints over an XML Language; Formalizing Informal Semantics

Links:


Orest Dubay - XML and the Vienna Ab-initio Simulation Package (VASP)

Links:


Other issues

Antonio Monari - Handling of large datasets in Quantum Chemistry

Links: Talk


Fawzi Roberto Mohamed - Input handling in CP2K?

Links:


Peter Knowles - Wrap up discussion

Links:


-- PaulSherwood - 27 Apr 2006

Topic attachments
I Attachment Action Size Date Who Comment
pdfpdf psik.pdf manage 267.1 K 02 Jun 2006 - 17:17 AlbertoGarcia Workshop Report
Topic revision: r12 - 14 Jun 2006 - 11:15:54 - AlbertoGarcia
 
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