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ISIS: towards a 21st century facility computing environment (slowly)

ISIS: towards a 21st century facility computing environment (slowly). Robert McGreevy Science and Technology Facilities Council ISIS, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, OX11 0QX, UK. Source. Instruments. Sample environment. Data treatment.

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ISIS: towards a 21st century facility computing environment (slowly)

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  1. ISIS: towards a 21st century facility computing environment (slowly) Robert McGreevy Science and Technology Facilities Council ISIS, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, OX11 0QX, UK

  2. Source Instruments Sample environment Data treatment Scientific results

  3. Source Instruments Sample environment Data treatment Scientific results

  4. 30 years ago …

  5. ISIS Target Station 1

  6. ISIS Target Station 2

  7. TS2 Instruments Phase 1 Structures NIMROD Intermediate range order in liquids WISH High-resolution magnetic structure SANS2D Large molecule structure in multi-component systems Dynamics LET High-resolution measurement of material energy scales Reflectometry INTER Air/ liquid/ solid interface interactions OFFSPEC Structures of membrane, protein and liquid interfaces POLREF Interface measurements in magnetic sensor devices

  8. TS2 Instruments Phase2 Structures NIMROD Intermediate range order in liquids LMX Large molecule single crystal diffraction ZOOM Focusing small angle scattering IMAT Imaging / diffraction Structure/Dynamics LARMOR SESANS, High resolution diffraction, MIEZE, MISANS

  9. Data (publication) Data (scientific) Data analysis Data visualisation Data treatment Data (raw) Data diagnostics Data (metadata) Software Data acquisition Hardware Understanding Data curation The data chain Measurement

  10. Data (publication) Data (scientific) Data analysis Data visualisation Data treatment Data (raw) Data diagnostics Data (metadata) Software Data acquisition Hardware Understanding User Data curation Facility The data chain Measurement

  11. IRUVX Exploitation (Economic Impact) ESRF ILL Knowledge and Understanding GRID DATA Ideas HPC XFEL ESS HPC Time to Market

  12. Proposal system Fromsingle instrument, single experiment to multi-instrument + support facilities + computing Damian Flannery, Tom Griffin, Hannah Guest

  13. Experiment (controls, electronics, data formats) Freddie Akeroyd (NeXus) User Interface, DAE-III

  14. Data catalogue, Data curation, Data Policy Damian Flannery (ICAT) Single sign-on

  15. Data reduction/analysis – MANTID Nick Draper

  16. Data analysis – software ‘instrument scientists’ EPSR, Single crystal inelastic, RMC …

  17. Data analysis – modelling/simulation Simulation – source and instruments Tom Griffin (GRID-MP) SCARF (UK GRID) - CASTEP, Tobyfit McStas

  18. TS2 Instruments Phase2 Structures NIMROD Intermediate range order in liquids LMX Large molecule single crystal diffraction ZOOM Focusing small angle scattering IMAT Imaging / diffraction Structure/Dynamics LARMOR SESANS, High resolution diffraction, MIEZE, MISANS Software infrastructure MANTID Bio-SANS Single crystal Imaging/enginering

  19. Gateway Centres Imaging Solutions Centre, Hartree Centre

  20. Collaboration European Data Infrastructure for Neutron and Photon Sources STFC, ESRF, ILL, DLS, PSI, DESY, ELETTRA, SOLEIL, ALBA, BESSY

  21. Mantid Manipulation and Analysis Toolkit for ISIS Data Aims To provide a framework for Data Analysis that is not instrument or technique/dependent. To support multiple target platforms (Windows, Linux). The framework must be easily extensible by Instruments Scientists/Users. The framework must be freely redistributable to visiting scientists. The framework should provide low-level functionalities for Scripting, Visualization, Data transformation, Implementing Algorithms, Virtual Instrument Geometry. What will Mantid do?

  22. Easily extensible. Support all current and future analysis. Support current and future file formats. Provide a simple but powerful objects and services to support user created algorithm code. No user license costs. Supportable. Portable. Operating System (Windows, Linux). Computing Power (Laptop, Server). Top Requirements

  23. Architectural Design - Overview Instrument log files Command line & Scripting interface RAW data files Mantid Framework Standard Algorithms API User Defined Algorithms QTIPlot Graphing tool NEXUS data files Matlab Interface DAE direct access Future Data analysis GUI

  24. Iterative development – Why? Adaptability - the ability to rapidly respond to changes in strategy, priorities, and plans Value - continuous delivery of more useful functionality Visibility - stakeholder collaboration and validation throughout the development life-cycle Risk - the reduction in overall project risk as a result of #1-3 above Development Process

  25. This is project is intended to support the needs of all of the beamlines. Scientific Steering Committee To ensure input from each group of instruments To ensure what we build fits what you need. To ensure good communication between the Mantid project and the scientists. To allow each group to have equal input into the project. Prioritise the list of tasks to be done over the next iterations. Review the progress of each iteration. Software led by Scientists

  26. Milestones Architecture design completed October 2007 Completed on time Prototype framework released: March 2008 Released to a limited audience in May 2008 Purposefully delayed to allow for additional functionality Functional framework + 2-3 complete applications released March 2009 Timeline

  27. Data Input/Export Read Raw files and associated log files Read Instrument definition files (Mantid XML format) Nexus files (limited support – data only) Internal Data Structures 1D and 2D workspaces Managed 2D workspaces for large volumes of data Instrument Definition Sufficient definition to allow conversion of units Loading instrument definition from XML files or RAW files What Mantid can do now

  28. Algorithms Simple binary mathematical operations +, -, *, / Integration Rebin ConvertUnits TOF, , energy, d-Spacing, q, Q2, Energy transfer (meV and 1/cm) Grouping of detectors Marking detectors as dead What Mantid can do now

  29. Early Prototypes QTIPlot-Mantid A graphical plotting tool which interfaces directly to Mantid for data interaction and analysis. Python Command line access and scripting Proof of concept Matlab Interface User Interfaces

  30. QTIPLOT-MantidLoading a Raw File

  31. QTIPLOT-MantidContour and 3D Plots

  32. QTIPLOT-MantidLine graphs of individual detectors

  33. Matlab Interface

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