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This page contains links to software produced by the eCCP project.
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...
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...
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...
PhilipCouch 09 May 2006
PhilipCouch 09 May 2006
PhilipCouch 09 May 2006
Mark up examples AgentX standard map AgentX standard ontology AgentX extensions
PhilipCouch 09 May 2006
Site Links eCCP Home Page Discussion Activities News Software Data Models Documents Files Development...
# 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...
# 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...
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...
A test PhilipCouch 26 Apr 2006
Development Area Basis set atomic basis set example orbital example: Li2 orbital example: O (atom) PhilipCouch 28 Feb 2005
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...
Data Modelling for Computational Chemistry ...
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....
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...
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....
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....
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....
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...
Vibration Association Example 1. (CML) 0.1710295 0.0000275 0.0358451 0.0029979 0.3303069 0.0915037 0.1705754 0.0000402 0....
Scalar entity Example 1. (CML) 1 PhilipCouch 10 Nov 2004
Matrix entity Example 1. (CML) 0.1710295 0.0000275 0.0358451 0.0029979 0.3303069 0.0915037 0.1705754 0.0000402 0.0358940 0....
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....
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...
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...
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...
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...
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...
Existing XML languages with relevance to quantum chemistry The domain of computational chemistry is fortunate in that XML representations already exist for a number...
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...
Data Modelling for Computational Chemistry a Summary (Draft) Philip Couch Daresbury Laboratory, Daresbury, Warrington, Cheshire, UK. WA4 4AD. Adoption of a markup...
A summary of the status of the eCCP1 project PhilipCouch 08 Nov 2004
Toward a Common Data and Command Representation for Quantum Chemistry Couch P.A. Daresbury Laboratory, Daresbury, Warrington, Cheshire, WA44AD, UK. Introduction The...
eCCP1 activities In general terms, the eCCP1 project is investigating e science for quantum chemistry. More specifically, the project aims to study the requirements...
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...
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...
eccp.svg: uml model eccp.xmi: xmi model
Data Model Discussions. DesignFactors
PhilipCouch 11 Mar 2004 some
PhilipCouch 11 Mar 2004 some more test text 12
PhilipCouch 12 Mar 2004 An example for diff
PhilipCouch 12 Mar 2004 Some basic text
PhilipCouch 11 Mar 2004 some new text and some more
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