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Revision 1214 Jun 2006 - AlbertoGarcia

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  Paolo Giannozzi - Data file exchange in Quantum-ESPRESSO
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Konrad Hinsen - Data representation for biomolecular systems: technical and political challenges

Revision 1114 Jun 2006 - PhilipCouch

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  Xavier Gonze - Specification of file formats for NANOQUANTA
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*Nanoquanta Specification Web page
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Javier Junquera - A proposal for a unified norm-conserving pseudopotential format

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META FILEATTACHMENT attr="h" comment="Talk by Xavier Gonze" date="1150280985" name="SpecFFNQ.pdf" path="SpecFFNQ.pdf" size="562573" user="PhilipCouch" version="1.1"
META FILEATTACHMENT attr="h" comment="Talk by Xavier Gonze" date="1150281023" name="SpecFFNQ.ppt" path="SpecFFNQ.ppt" size="609792" user="PhilipCouch" version="1.1"

Revision 1013 Jun 2006 - JeongnimKim

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  Jeongnim Kim - Object representations for quantum simulations
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Matthias Troyer - The ALPS project

Revision 910 Jun 2006 - XavierGonze

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  Xavier Gonze - Specification of file formats for NANOQUANTA
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Javier Junquera - A proposal for a unified norm-conserving pseudopotential format

Revision 802 Jun 2006 - AlbertoGarcia

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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

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

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Demonstration

Jon Wakelin - Demonstration of XML tools: xmlf90
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Toby White - XSLT transforms

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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

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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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  -- PaulSherwood - 27 Apr 2006
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Revision 724 May 2006 - FawziMohamed

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 Fawzi Roberto Mohamed - Input handling in CP2K

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Peter Knowles - Wrap up discussion

Revision 601 May 2006 - FrancoisGygi

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  Francois Gygi - XML Schema Design for First-Principles Molecular Dynamics
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Jeongnim Kim - Object representations for quantum simulations

Revision 528 Apr 2006 - PhilipCouch

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Revision 427 Apr 2006 - KonradHinsen

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Revision 327 Apr 2006 - KonradHinsen

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  Konrad Hinsen - Data representation for biomolecular systems: technical and political challenges
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* FSAtom workgroup on open standards for Molecular Mechanics

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

 

Demonstration

Revision 227 Apr 2006 - PhilipCouch

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

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Revision 127 Apr 2006 - PaulSherwood

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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

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:


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

Links:


Demonstration

Jon Wakelin - Demonstration of XML tools: xmlf90

Links:


Toby White - XSLT transforms

Links:


Thursday

Electronic Structure Codes

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

Links:


Jeongnim Kim - Object representations for quantum simulations

Links:


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:


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

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:


Fawzi Roberto Mohamed - Input handling in CP2K

Links:


Peter Knowles - Wrap up discussion

Links:


-- PaulSherwood - 27 Apr 2006

 
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