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FAM12 - Broadening Horizons     The proposed application of Project Moonshot to Diamond User Access                       ...
Three Linked ContributionsDiamond Light Source Brief OverviewPANData              Brief description of aimsMOONSHOT       ...
Diamond Light Source in reality
What is Diamond Light Source?• The largest scientific investment in the UK for 45 years  ~(£263M + £120M + £66M) in three ...
What is Diamond Used For?
Health and disease   Structure of theHistamine H1 receptor           Understand rejection in                              ...
Engineering and manufacturing                          Understanding the corrosion       Pharmaceutical                   ...
New materials     MOFs for hydrogen storage                                                              Harry’s wheel – c...
How is light produced?
Science Beamlines
Overall Mission for Data Acquisition and AnalysisThe mission of our software developers is that users in all of our suppor...
Common users between facilities
Unique set of user credentials
An example overall future project hierarchy
PaN-data Europe – building a sustainable data infrastructure for Neutron and Photon laboratories                          ...
The Umbrella Project AuthenticationThe minimum user information possible is stored centrally to avoid Data Protectionissue...
Recommendations from Pandata Europe WP 41. An authentication mechanism based on Umbrella should be   implemented as widely...
Potential Future Authentication Strategy                                    Moonshot
User Session Authentication with Moonshot
Issues for consideration• Current systems can be difficult to define the duration for which users can   be authenticated. ...
High Speed automated data processing for MX                 Automated                                   Automated         ...
From Absorption image to 3d structure                  Reconstruction                  takes~30 minutes16GB             1 ...
The Spider catches a Hair
Futures                 Industrial                                     Academic                   Dept.                   ...
Thank you                    Acknowledgements:Brian Abram (Diamond/Janet UK), Rhys Smith (Cardiff/Janet     UK), Bjoern Ab...
Diamond and how you do the science
Diamond – a look inside
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The proposed application of Project Moonshot to Diamond User Access - Dr Bill Pulford, Diamond Light Source

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The work was initiated as part of the PANData project whose main objective is to provide a high quality data acquisition and analysis infrastructure across most large scientific research facilities across Europe. Its purpose is the implementation of a system to allow scientific users to access resources across the physically distributed repositories at these different facilities. A typical use case would be a user having performed experiments at several facilities who needs to perform the same data analysis on data sets distributed across those facilities. This process involves the use of remote computing resources and software packages; this implies a system whereby a logged user at a local site can be authenticated and authorised in their use of remote facilities. In addition to access to web sites using these single sign on credentials, it is of key importance to enable direct login; the technology of choice is that of project MOONSHOT.

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The proposed application of Project Moonshot to Diamond User Access - Dr Bill Pulford, Diamond Light Source

  1. 1. FAM12 - Broadening Horizons The proposed application of Project Moonshot to Diamond User Access Birmingham, 6 November 2012Bill PulfordHead of DataAcquisition andScientific ComputingDiamond Light Source
  2. 2. Three Linked ContributionsDiamond Light Source Brief OverviewPANData Brief description of aimsMOONSHOT How the above come together with Janet and Moonshot.
  3. 3. Diamond Light Source in reality
  4. 4. What is Diamond Light Source?• The largest scientific investment in the UK for 45 years ~(£263M + £120M + £66M) in three phases;• A source of extremely intense light, particularly X-rays and can be thought of as a huge microscope• Funded by Our Shareholders – The UK Government through STFC (86%) and the Wellcome Trust (14%).• Free at point of use to UK academic users.• Increasing direct contributions to UK industry
  5. 5. What is Diamond Used For?
  6. 6. Health and disease Structure of theHistamine H1 receptor Understand rejection in hip implants New drug target for Candida infection Sugar binding in gut flora Improving nutritional quality in wheat
  7. 7. Engineering and manufacturing Understanding the corrosion Pharmaceutical process manufacture andCasting aluminium processing Tunable polymers Organic photovoltaics
  8. 8. New materials MOFs for hydrogen storage Harry’s wheel – complex templates for new materialsBio-mimetics Multiferroics – electronic storage and memory
  9. 9. How is light produced?
  10. 10. Science Beamlines
  11. 11. Overall Mission for Data Acquisition and AnalysisThe mission of our software developers is that users in all of our supportedscientific disciplines be able to acquire data using the most flexible andcapable tools that we can provide and then leave Diamond having at leastevaluated the data quality but ideally also having been able to perform theappropriate analysis.Most automated processes require Single Sign On and increasinglytransparent access to remote resources.In the year between 1-Jan-2011 and 1-Jan-2012 we had 1726 experimentalvisits and 4976 external experimenters of whom 1976 where unique. Currentlywe have Data Volumes and Numbers of files (ICAT) ~ 228Tb/95,000,000
  12. 12. Common users between facilities
  13. 13. Unique set of user credentials
  14. 14. An example overall future project hierarchy
  15. 15. PaN-data Europe – building a sustainable data infrastructure for Neutron and Photon laboratories PaN-data Standardisation PaN-data Europe is undertaking 5 standardisation activities: 1. Development of a common data policy framework 2. Agreement on protocols for shared user information exchange 3. Definition of standards for common scientific data formats 4. Strategy for the interoperation of data analysis software enabling the most appropriate software to be used independently of where the data is collected 5. Integration and cross-linking of research outputs completing the lifecycle of research, linking all information underpinning publications, and supporting the long-term preservation of the research outputs 6. ORCID and OpenAire+(Publishers) and Biostruct also noteworthy
  16. 16. The Umbrella Project AuthenticationThe minimum user information possible is stored centrally to avoid Data Protectionissues. The Authentication is done by the user logging into the Umbrella centralsite – currently umbrella.psi.ch – to generate a Shibboleth token. Authorization isdelegated to the facility site. Minimum information necessary
  17. 17. Recommendations from Pandata Europe WP 41. An authentication mechanism based on Umbrella should be implemented as widely as possible across participating facilities.2. A technical solution needs to be provided to allow interactive sessions on computing resources at the facilities’ sites. Initial coverage must include Linux and Windows (optionally Macintosh) systems in order for any complete adoption of the authentication system.Project MOONShot provides this functionality1. An important architectural advantage is offered by using a system such as the Jasig Central Authentication Service (CAS) where most of the internal Authentication and Authorization issues are covered by this one system thereby obviating the need to modify dependent systems.
  18. 18. Potential Future Authentication Strategy Moonshot
  19. 19. User Session Authentication with Moonshot
  20. 20. Issues for consideration• Current systems can be difficult to define the duration for which users can be authenticated. a. X509 certificates may be useful to help with this problem• A mechanism of persistence or caching is necessary to avoid loss of service due to network unavailability.• PAM stacks. User X509 certificates• Must support Windows, Macintosh and Linux• Should be very simple to install and configure (consider rpm or msi)• The overall network infrastructure should provide the necessary support.Interesting:• Compatible with any Microsoft initiative if possible.• EduRoam• Mobile devices
  21. 21. High Speed automated data processing for MX Automated Automated Acquisition Analysis 3 mins 2 minsMountedmacromolecularcrystal Raw Diffraction data Electron Density map of protein/DNA (The 3-D structure) Biological Macromolecule to structure in less than 5 minutes! In more detail Raw diffraction data recorded in less than 3 minutes on Diamond MX beamline I02, as part of ongoing research into DNA / ligand structures, joint Ph.D. place between Diamond and Reading University (James Hall). Automatically calculated map derived purely from experimental information, requiring a search over a number of parameters. Results were obtained less than two minutes after the data collection was completed, a step which would once have taken hours! In both the processing and phase calculation extensive use was made of parallel processing, making use of one to two hours processing time in under two minutes.
  22. 22. From Absorption image to 3d structure Reconstruction takes~30 minutes16GB 1 per 6 hours to 2 per hour.
  23. 23. The Spider catches a Hair
  24. 24. Futures Industrial Academic Dept. Dept. Site Site Data Interact High Power FacilityFacility Repository 2 1 Cluster Cloud Site Publisher ORCHID/ Openaire 24
  25. 25. Thank you Acknowledgements:Brian Abram (Diamond/Janet UK), Rhys Smith (Cardiff/Janet UK), Bjoern Abt (PSI), Heinz Weyer (PSI), Mirjam van Daalen (PSI), Roland Hedburg, Josh Howlett (Janet UK), John Chapman (Janet UK) and many others
  26. 26. Diamond and how you do the science
  27. 27. Diamond – a look inside

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