(r9) CecamLinksPage < DROrg

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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]]
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*Peter Murray-Rust - Overview of CML*

Links:
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*Daniel Wilson - <nolink>MaterialsGrid<nolink> and CML*


Links:
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*Thomas Schulthess - XML I/O Subsystem for Computational Nanoscience* 

Links:
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*Kim Baldridge - Grid Enabled Molecular Science Through Online Networked Environments*

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

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

Links:[[http://www.cecam.fr/dbfiles/talk/talk_835.pdf][Talk]]
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---+++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]]
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*Javier Junquera - A proposal for a unified norm-conserving pseudopotential format*

Links: [[http://www.cecam.fr/dbfiles/talk/talk_830.ppt][Talk]]
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*Paolo Giannozzi - Data file exchange in Quantum-ESPRESSO*

Links:
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*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)]]

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---+++ Demonstration
*Jon Wakelin -  Demonstration of XML tools: xmlf90*

Links:[[http://fisica.ehu.es/ag/xml][Home page of xmlf90]] FortranParsing
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*Toby White - XSLT transforms*

Links:
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---++ 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
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*Jeongnim Kim - Object representations for quantum simulations*

Links:
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*Matthias Troyer - The ALPS project*

Links:
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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*

Links:
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*Peter Knowles - Data representation in the Molpro quantum chemistry package*

Links:
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*Elda Rossi - A common format for Quantum Chemistry*


Links:[[http://www.cecam.fr/dbfiles/talk/talk_836.ppt][Talk]]
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*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]]
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---+++ Discussion

*Peter Murray-Rust - Material leading to discussion: Data markup hierarchies and interoperation*

Links:
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---+++ Demonstration

*Michael Summers - An Introduction to the Use of XMLDIR and <nolink>QuickSchema<nolink>*

Links:
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---++ Friday
---+++ Other Tools 

*Rasmus Fogh - CCPN - automatic code generation from UML data models*

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

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

Links:
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---+++ Other issues 
*Antonio Monari - Handling of large datasets in Quantum Chemistry*

Links: [[http://www.cecam.fr/dbfiles/talk/talk_834.pdf][Talk]]
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*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]]
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*Peter Knowles - Wrap up discussion*

Links:
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-- Main.PaulSherwood - 27 Apr 2006
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I	Attachment	History	Action	Size	Date	Who	Comment
pdf	psik.pdf	r1	manage	267.1 K	02 Jun 2006 - 17:17	AlbertoGarcia	Workshop Report
Topic revision: r9 - 10 Jun 2006 - XavierGonze
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