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 -
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 andFriday
Other Tools
Rasmus Fogh - CCPN - automatic code generation from UML data models Links:Phil Couch - Information Exchange in Computational Chemistry and Materials Physics -
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:
- abstract, Presentation
- cp2k homepage, input description:HTML, DHTML
Peter Knowles - Wrap up discussion Links:
-- PaulSherwood - 27 Apr 2006
Topic revision: r10 - 13 Jun 2006 - JeongnimKim
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