1. Martin Wewior, RRZK wewior@uni-koeln.de 1 Technologies for Portlets for Molecular Simulations A Portlet for Quantum Chemistry Martin Wewior, Lars Packschies, Dirk Blunk, Daniel Wickeroth, Klaus-Dieter Warzecha, Sonja Herres-Pawlis, Sandra Gesing, Sebastian Breuers, Jens Krüger, Georg Birkenheuer and Ulrich Lang

2. Martin Wewior, RRZK wewior@uni-koeln.de 2 The MoSGrid Project Computational Chemistry – current situation –Well established –HPC infrastructures readily available –Software oriented towards expert users Universität zu Köln

3. Martin Wewior, RRZK wewior@uni-koeln.de 3 The MoSGrid Project (2) – Aims –Provide access to Grid resources for novice and expert users –Structure centric approach –Repositories (Structures, Recipes (Workflows), Computational Results) –Support different domains: - Quantum Chemistry - Molecular Dynamics - Docking Universität zu Köln

4. Martin Wewior, RRZK wewior@uni-koeln.de 4 The MoSGrid Project (3) Universität zu Köln Grid Resources Data Repositories Recipe Molecule Result Grid Workflow.....

5. Martin Wewior, RRZK wewior@uni-koeln.de 5 The MoSGrid Project (4) Approach: One domain (Quantum Chemistry – QC) Submit One Step Workflow Universität zu Köln

6. Martin Wewior, RRZK wewior@uni-koeln.de 6 The MoSGrid Project (5)  Gain experience -Developing/Designing portlet user interfaces for chemists -Re-use components for other domains -Efficiently connect to Grid infrastructures -Configuration of underlying Cluster infrastructures -Explore security and authentication aspects Universität zu Köln

7. Martin Wewior, RRZK wewior@uni-koeln.de 7 Desktop vs. Web Tool DesktopWeb based Installation requiredNo installation – Web Browser no connection required for preparation (but submission) Internet connection required Data stored locally/on clusterOnline repository No community featuresForums, Chats, Wikis Firewall issuesNormal website access Universität zu Köln - Intended features only realizable by web based portal

8. Martin Wewior, RRZK wewior@uni-koeln.de 8 Web Portal – Requirements Modular components Extensible components Visual appearance and handling “desktop like” –Overcome HTML request-response-render-cycle –Instant response on user actions Universität zu Köln

9. Martin Wewior, RRZK wewior@uni-koeln.de 9 Web Portal (2) – Portlets –Modular components –Standardized (JSR 168, JSR 286) –Portlet Container – Liferay/WS-PGRADE –HTML fragments –“plain” portlets: static HTML –Enhance look&feel utilizing Javascript (AJAX) - Dynamic interfaces - Asynchronous server communication Universität zu Köln

10. Martin Wewior, RRZK wewior@uni-koeln.de 10 Web Portal (3) Frameworks –Simplified generation of portlets –Separate design and implementation - Eases later changes - Allows division of labor –Clean separation of - Model - View - Controller Universität zu Köln

11. Martin Wewior, RRZK wewior@uni-koeln.de 11 Web Portal (4) – UI-Frameworks Apache Struts –Supports MVC design pattern –Supports portlet generation Java Server Faces –Supports MVC design pattern –Extends HTML –Backing Java Beans generate content –No portlet support Universität zu Köln

12. Martin Wewior, RRZK wewior@uni-koeln.de 12 Web Portal (5) – UI-Frameworks ICEfaces –Extends JSF –Supports portlet generation –Asynchronous server communication –Push-server support  ICEfaces meets requirements best Universität zu Köln

13. Martin Wewior, RRZK wewior@uni-koeln.de 13 Implementation Universität zu Köln Architecture –Generic –Modular, extensible –Gaussian – selected as first code

14. Martin Wewior, RRZK wewior@uni-koeln.de 14 Implementation – QC Portlet Universität zu Köln

15. Martin Wewior, RRZK wewior@uni-koeln.de 15 Resume Architecture for portlets for chemical codes Evaluated technologies Developed solutions connecting to compute resources First successful user test Universität zu Köln

16. Martin Wewior, RRZK wewior@uni-koeln.de 16 Further Steps Use devised architecture to create further portlets/integrate more codes –Quantum Chemistry –Molecular Dynamics –Docking Connect to repository –Structures –Workflows Revise UI for different experience levels Universität zu Köln

17. Martin Wewior, RRZK wewior@uni-koeln.de 17 Further Steps (2) Code independent job description language (MSML – Molecular Simulation Markup Language) Continue Improving Design –Use WS-PGRADE - Workflows, Connection to Grids –Visualization technologies (GWT, Vaadin, …) –Dedicated resource management portlets –… Universität zu Köln

18. Martin Wewior, RRZK wewior@uni-koeln.de 18 Universität zu Köln http://www.mosgrid.de