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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

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Thomas Schulthess - XML I/O Subsystem for Computational Nanoscience

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Kim Baldridge - Grid Enabled Molecular Science Through Online Networked Environments

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

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

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Ongoing efforts in data formats

Xavier Gonze - Specification of file formats for NANOQUANTA

Links:


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

Links:


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:


Toby White - XSLT transforms

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Thursday

Electronic Structure Codes

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

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Jeongnim Kim - Object representations for quantum simulations

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Matthias Troyer - The ALPS project

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

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Peter Knowles - Data representation in the Molpro quantum chemistry package

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Elda Rossi - A common format for Quantum Chemistry

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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

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Demonstration

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

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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

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

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

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Other issues

Antonio Monari - Handling of large datasets in Quantum Chemistry

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Fawzi Roberto Mohamed - Input handling in CP2K

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Peter Knowles - Wrap up discussion

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-- PaulSherwood - 27 Apr 2006

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Topic revision: r3 - 27 Apr 2006 - KonradHinsen
 
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