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---+ Links to Material Referenced at the CECAM Meeting ---++ Wednesday <h3>Intro and Showcases</h3> *Phil Couch - Information Exchange in Computational Chemistry and Materials Physics - An Overview* Links: [[http://www.allhands.org.uk/2005/proceedings/papers/509.pdf][Paper from UK e-Science All Hands Meeting]] --- *Peter Murray-Rust - Overview of CML* Links: --- *Daniel Wilson - <nolink>MaterialsGrid<nolink> 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:[[http://www.cecam.fr/dbfiles/talk/talk_835.pdf][Talk]] --- ---+++Ongoing efforts in data formats </h3> *Xavier Gonze - Specification of file formats for NANOQUANTA* Links: [[http://www.cmt.york.ac.uk/nanoquanta/nq_specs.htm][Nanoquanta Specification Web page]] --- *Javier Junquera - A proposal for a unified norm-conserving pseudopotential format* Links: [[http://www.cecam.fr/dbfiles/talk/talk_830.ppt][Talk]] --- *Paolo Giannozzi - Data file exchange in Quantum-ESPRESSO* Links: --- *Konrad Hinsen - Data representation for biomolecular systems: technical and political challenges* [[http://www.cecam.fr/index.php?content=activities/pastWorkshops&wid=50&action=talkDetails&type=T&tid=829&page=1][Abstract]] [[http://www.cecam.fr/dbfiles/talk/talk_829.pdf][Talk]] Links: * [[http://dirac.cnrs-orleans.fr/fsatom_wiki/MolecularMechanicsOpenStandards][FSAtom workgroup on open standards for Molecular Mechanics]] * [[https://mgldev.scripps.edu/CRBM/report][Report of the CRBM workshop (Computational Representation of BioMolecules)]] --- ---+++ Demonstration *Jon Wakelin - Demonstration of XML tools: xmlf90* Links:[[http://fisica.ehu.es/ag/xml][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: --- *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:[[http://www.cecam.fr/dbfiles/talk/talk_836.ppt][Talk]] --- *Paul Sherwood - Building an Infrastructure for Quantum Chemistry: Data Sharing and Graphical User Interfaces* [[http://www.cecam.org/index.php?content=activities/pastWorkshops&wid=50&action=talkDetails&type=T&tid=846][Abstract]] [[http://www.cecam.org/dbfiles/talk/talk_846.pdf][Talk]] Links: [[http://www.cse.clrc.ac.uk/qcg/ccp1gui][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 <nolink>QuickSchema<nolink>* 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 - <nolink>AgentX<nolink>* [[http://www.cecam.org/index.php?content=activities/pastWorkshops&wid=50&action=talkDetails&type=T&tid=854&page=1][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: [[http://www.cecam.fr/dbfiles/talk/talk_834.pdf][Talk]] --- *Fawzi Roberto Mohamed - Input handling in CP2K* Links: * [[http://www.cecam.org/index.php?content=activities/pastWorkshops&wid=50&action=talkDetails&type=T&tid=875&page=2][abstract]], [[http://www.cecam.org/dbfiles/talk/talk_875.pdf][Presentation]] * [[http://cp2k.berlios.de/][cp2k homepage]], input description:[[http://cp2k.berlios.de/input/index.html][HTML]], [[http://cp2k.berlios.de/cp2k_input.htm][DHTML]] --- *Peter Knowles - Wrap up discussion* Links: --- -- Main.PaulSherwood - 27 Apr 2006
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