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Developing domain specific gateways based on the WS-PGRADE/gUSE framework

Developing domain specific gateways based on the WS-PGRADE/gUSE framework. http://www.sci-bus.eu Peter Kacsuk MTA SZTAKI Start date: 2011-10-01 Duration: 36 months. SCI-BUS is supported by the FP7 Capacities Programme under contract nr RI-283481. How to build a science gateway?.

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Developing domain specific gateways based on the WS-PGRADE/gUSE framework

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  1. Developing domain specific gateways based on the WS-PGRADE/gUSE framework http://www.sci-bus.eu Peter Kacsuk MTA SZTAKI Start date: 2011-10-01 Duration: 36 months SCI-BUS is supported by the FP7 Capacities Programme under contract nr RI-283481

  2. How to build a science gateway? • Build from scratch • If the gateway is not extremely simple, it requires long time to develop a robust gateway • Requires substantial manpower and development cost • It is very specialized and as users start to use it and come up with new requirements it is difficult to extend in a scalable way • Isolated development without belonging to an open source community => sustainability is difficult

  3. How to build a science gateway? 2. Adapt and customize an existing gateway technology • Significantly reduces development time (e.g. Yuri Gordienko’s talk) • Requires limited manpower and development cost • Produces a robust and usable service • The open source community is driving force for further development and extensions SCI-BUS provides the required core gateway and customization technology

  4. Who are the members of an e-science community regarding Option 2? • End-users (e-scientists) (50.000-1.000.000) • Execute the published WF applications with custom input parameters by creating application instances using the published WF applications as templates • Science Gateway (SG) Framework Developers (5-10) • Develop genericSG framework • SCI-BUS project • SG Instance Developers (50-100) • Develop application domain specific SG instance • SCI-BUS project • WF(Application) Developers (500-1.000) • Develop WF applications • Publish the completed WF applications for end-users • SHIWA project

  5. Flexible usage scenarios/business models by WS-PGRADE/gUSE • Workflow developer view and support (full gateway framework view) • End-user view and support (limited portlets) • Customized user interface to support the creation of domain specific gateways (ASM API) • Provide workflow execution service on top of many different DCIs (Remote API)

  6. Typical usage scenarios of WS-PGRADE/gUSE Workflow execution service from existing portal (e.g. VisIVO mobile) WS-PGRADE UI ASM API Customized UI Other, existing UI

  7. Gateway types based on WS-PGRADE/gUSE Generic WS-PGRADE/gUSE gateway For developing workflow (WF) applications for a large set of various DCIs Developed WF Existing Community Gateway Internal gUSE Repository Remote API End User mode WS-PGRADE/gUSE gateway generated by configuration CustomizedgUSE gateway with portlets developed by ASM API WF execution gUSE gateway

  8. The usecase: Molecular docking simulations • AutoDock: • a suite of automated docking tools • designed to predict how small molecules, such as substrates or drug candidates, bind to a receptor of known 3D structure • open source software, around 30,000 users worldwide • two distinct AutoDock versions: • Autodock 4: slower, more complex, more precise (?) • AutoDockVina: newer, faster, less proven results • Virtual screening: • Uses AutoDockVina • 1 receptor file • a library of ligands • Random blind docking: • Uses AutoDock 4 • 1 receptor and 1 ligand file (pdb or pdbqt)

  9. Autodockgatewayoperatedby SZTAKI

  10. AutodockandrenderinggatewayoperatedbyUniv. ofWestminster

  11. Scenario 1: Generic gUSE framework as gateway Generic WS-PGRADE/gUSE gateway For developing workflow (WF) applications for a large set of various DCIs Place developed WF for own usage Internal gUSE Repository • Examples: • SZTAKI Public portal • Greek NGI portal • Turkish NGI portal

  12. Scenario 1: Generic gUSE framework as gateway • What is required from the user (WF developer)? • Design and configure WF • Execute and monitor WF • Export WF to repo • What needs to be done by the gateway/application provider (system administrator)? • Deploy gateway out of box

  13. Scenario 1/b: Generic gUSE framework with end-user support Generic WS-PGRADE/gUSE gateway For developing workflow (WF) applications for a large set of various DCIs WF developer: Places developed WF for end-users’ usage Internal gUSE Repository

  14. Scenario 1/b: Generic gUSE framework with end-user support Generic WS-PGRADE/gUSE gateway For developing workflow (WF) applications for a large set of various DCIs End user: Takes developed WF for own usage Internal gUSE Repository

  15. Scenario 1/b: Generic gUSE framework with end-user support • What is required from the end-user? • Import workflow from repository • Customise, execute and monitor workflow • What needs to be done by the gateway/application provider (system administrator + workflow developer)? • Deploy gateway out of box • Develop and configure workflows • Export workflows to repository

  16. Scenario 2: End-user view based gateway Generic WS-PGRADE/gUSE gateway For developing workflow (WF) applications for a large set of various DCIs WF developer: Places developed WF as template for end-users’ usage Internal gUSE Repository End user: Take developed WF template and parameterize it for own run End User mode WS-PGRADE/gUSE gateway generated by configuration

  17. Scenario 2: End-user view based gateway • What is required from the end-user? • Import workflow from repository • Customise, execute and monitor application using simple web forms • What needs to be done by the gateway/application provider (system administrator + workflow developer)? • Deploy gateway out of box • Develop and configure workflows • Create templates and applications • Export application to repository

  18. Scenario 3: Completely customised gateway Generic WS-PGRADE/gUSE gateway For developing workflow (WF) applications for a large set of various DCIs • Examples: • Swiss Proteomics Portal • MosGrid Portal • VisIVO gateway, etc. Developed WF Internal gUSE Repository CustomizedgUSE gateway with portlets developed by ASM API

  19. Scenario 3: Completely customised gateway • What is required from the end-user? • Execute and monitor application using completely customised GUI • What needs to be done by the gateway/application provider (system administrator + workflow developer + SG instance developer)? • Deploy gateway out of box • Develop and configure workflows • Export workflows to repository • Develop custom GUI using the Application Specific Module (ASM) API accessing gUSE services

  20. Swiss Proteomics Portal(ETH Zurich)

  21. Scenario 4: Use own gateway with agUSE gateway for WF developing and execution Generic WS-PGRADE/gUSE gateway For developing workflow (WF) applications for a large set of various DCIs Developed WF Existing Community Gateway Internal gUSE Repository • Possible options: • These two gateways can be the same • The WF developer gateway could be the SZTAKI gateway, the execution gateway the community’s gateway Remote API WF execution gUSE gateway

  22. Scenario 4: Use own gateway with agUSE gateway for WF developing and execution • See the AEGIS CMPCScientific Gateway poster as an example • Further examples: • 4D Soft portal • e-Group portal • VisIVO Mobile

  23. VisIVO Mobile Architecture

  24. Scenario 4: Using DCI Bridge as independent service ASM API Own existing UI

  25. Conclusions • There is a rich set of options on how to use WS-pGRADE/gUSE technology • Think over how you would like to support your community and choose the most suitable option

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