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META TOPICPARENT name="WebHome"

Recent Changes in ECCP Web retrieved at 06:20 (GMT)

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Statistics for ECCP Web Month: Topic views: Topic saves: File uploads: Most popular topic views: Top contributors for topic save and uploads...
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This page contains links to software produced by the eCCP project.
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Welcome to the eCCP TWiki! Registration Please be aware that the content on this Wiki is available for all to read. If you would like to contribute material, by editing...
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Data Representation This page provides links to UML and XML schema data models and examples of markup. Markup examples Entities http://tyne.dl.ac.uk/twiki/pub/ECCP...
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Data type requirements . The initial document is based on the open discussions at the NeSC meeting `Toward a Common Data and Command Representation for Quantum Chemistry...
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PhilipCouch 09 May 2006
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PhilipCouch 09 May 2006
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PhilipCouch 09 May 2006
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Mark up examples AgentX standard map AgentX standard ontology AgentX extensions
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PhilipCouch 09 May 2006
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Site Links eCCP Home Page Discussion Activities News Software Data Models Documents Files Development...
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# TWiki Text Formatting Working in TWiki is as easy as typing in text exactly like email . You don`t need to know HTML, though you can use it if you prefer. Links...
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# TWiki Shorthand Basics If you can enter text, you`re ready for TWiki. With a few simple, intuitive rules, you`ll be able to use plain text to create well styled...
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ECCP Web Preferences The following settings are web preferences of the ECCP web. These preferences overwrite the site level preferences in ., and can be overwritten...
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A test PhilipCouch 26 Apr 2006
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Development Area Basis set atomic basis set example orbital example: Li2 orbital example: O (atom) PhilipCouch 28 Feb 2005
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Developing a Data Model for Computational Chemistry Outline of discussion topics On this page you will find a summary of the issues that have arisen so far in our...
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Data Modelling for Computational Chemistry ...
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Basis set entity Example 1. (eCCP) This is an example of an XML Gaussian atomic basis set (6 31G). 3047.524880 457.369518 103.948685 29.210155 9.286663 3....
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Grid entity Example 1. (VTK) This example shows a HOMO and LUMO grid using the VTK XML format (not all the data is displayed). 9.22677458E 04 1.75676935E...
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RDF link Example 1. 3047.524880 457.369518 103.948685 29.210155 9.286663 3.163927 0.001835 0.014037 0.068843 0.232184 0.467941 0.362312 7.868272 1.881289 0....
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Xlink link Example 1. 3047.524880 457.369518 103.948685 29.210155 9.286663 3.163927 0.001835 0.014037 0.068843 0.232184 0.467941 0.362312 7.868272 1.881289 0....
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Molecular orbital association Example 1. 3047.524880 457.369518 103.948685 29.210155 9.286663 3.163927 0.001835 0.014037 0.068843 0.232184 0.467941 0.362312 7....
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Basis set assignment association Example 1. 3047.524880 457.369518 103.948685 29.210155 9.286663 3.163927 0.001835 0.014037 0.068843 0.232184 0.467941 0.362312...
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Vibration Association Example 1. (CML) 0.1710295 0.0000275 0.0358451 0.0029979 0.3303069 0.0915037 0.1705754 0.0000402 0....
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Scalar entity Example 1. (CML) 1 PhilipCouch 10 Nov 2004
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Matrix entity Example 1. (CML) 0.1710295 0.0000275 0.0358451 0.0029979 0.3303069 0.0915037 0.1705754 0.0000402 0.0358940 0....
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Array Entity Example 1. (CML) The dictRef attribute is used to point to an XML dictionary entry that provides information on the type of data held in the element....
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Molecule entity Example 1. (CML) Question: What data should be included as part of the molecule entity? For example, should the molecular name, charge and spin multiplicity...
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The data model design A way of specifying XML representations for quantum chemistry concepts is required, and can be achieved using W3C XML schemas. XML schemas are...
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Metadata and provenance In addition to representing quantum chemistry data, there is a requirement to be able to represent metadata. This would include data such as...
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The relationships between concepts If a modular approach is adopted for the data model, the representation of the concepts alone is not enough. It is also a requirement...
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General data containers In some cases, it is a good idea to group concepts into classes and attempt to find a common representation for the class. For example, there...
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Existing XML languages with relevance to quantum chemistry The domain of computational chemistry is fortunate in that XML representations already exist for a number...
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Adoption of a markup language The first step in developing standards for computational chemistry data requires specification of the concepts that need to be considered...
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Data Modelling for Computational Chemistry a Summary (Draft) Philip Couch Daresbury Laboratory, Daresbury, Warrington, Cheshire, UK. WA4 4AD. Adoption of a markup...
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A summary of the status of the eCCP1 project PhilipCouch 08 Nov 2004
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Toward a Common Data and Command Representation for Quantum Chemistry Couch P.A. Daresbury Laboratory, Daresbury, Warrington, Cheshire, WA44AD, UK. Introduction The...
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eCCP1 activities In general terms, the eCCP1 project is investigating e science for quantum chemistry. More specifically, the project aims to study the requirements...
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This is a subscription service to be automatically notified by e mail when topics change in this ECCP web. This is a convenient service, so you do not have to come...
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News items eCCP1 mail list setup at eccp data #64;forge.nesc.ac.uk. The web interface is at http://forge.nesc.ac.uk/pipermail/eccp data/ 04.05.04 NeSCForge...
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eccp.svg: uml model eccp.xmi: xmi model
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Data Model Discussions. DesignFactors
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PhilipCouch 11 Mar 2004 some
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PhilipCouch 11 Mar 2004 some more test text 12
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PhilipCouch 12 Mar 2004 An example for diff
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PhilipCouch 12 Mar 2004 Some basic text
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PhilipCouch 11 Mar 2004 some new text and some more
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