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
Javier Junquera - A proposal for a unified norm-conserving pseudopotential format
Links:
Talk
Paolo Giannozzi - Data file exchange in Quantum-ESPRESSO
Links:
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