DANSE Overview Brent Fultz, Caltech

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1 DANSE Overview Brent Fultz, Caltech DANSE Project -- scope and context Releases Today: subproject standalone applications and web services Project directions for the next year Transition to the SNS and beyond

2 DANSE is a Project DANSE is 75% complete. Scope and features have been stable since CED phase. Subgroup deliverables are out now. Closing Tasks: - transition to SNS - post-danse planning Cost and Staffing startup We are Here Time (years) production closing May 31, 2011

3 DANSE is a Project CPI ~ 1 SPI ~ 0.9 Rebaseline nearly complete Releases define the rest of the construction project plan.

4 Stakeholders in DANSE DANSE is a project funded by the NSF through Caltech, with major subcontracts to other universities. DANSE is building software for the users and staff of DOE neutron scattering facilities, and will be supported by the facilities at the end of the project.

5 Stakeholders Expectations NSF Discovery. New types of science Caltech and universities Scientific impact Users and staff Easier to publish good science. DOE Expedite user science. Facility Simplicity, documentation, tests.

6 Role of DANSE Experiment Computation Theory Not needed if Comparisons Not needed resultsare Between if not codified obvious Experiment and Phenomena Discovery using Simulations

7 Laptop Web Services vnf Optimizer

8 782 records. Topic=(ab-initio AND scattering AND neutron) Notes: More weight on theory than experiment. Today the hot papers are in chemistry. Svergun paper is top cited.

9 Diffraction Releases Releasing Now: SrRietveld is a Rietveld program that is highly automated, easy to use, and can handle the high data-rates. In the SrRietveld 3.0a release we have implemented the two most popular Rietveld programs, Fullprof and GSAS. A Rietveld API allows users to write scripts in Python that can execute different refinement engines.

10 Diffraction Releases Next six Months: SrFit is an application-builder for complex modeling beyond the Rietveld and PDF approaches, which can be combined in SrFit. Release Alpha6 (corefinement): SrReal (library functions)

11 Reflectometry Releases Releasing now: - Bayesian uncertainty analysis using MCMC - Direct inversion reflectometry - Materials based simultaneous X-ray/Neutron 1-D reflectometry fitting - Off-specular reflectometry calculator using SMBA (i.e., distorted wave born approximation using only the substrate --- the effects of the film are much smaller, and current instruments probably won't see them).

12 Reflectometry Releases Next six months: - Improved MCMC (more efficient space search) - Alternative response surface modelers for uncertainty (SNOBFIT extensions) - Improved 1-D models (spline and composition space) - Off-specular modeling of magnetic structures. - Off-specular fitting

13 SANS Releases Releasing Now: 1) PrView standalone ( P(r) = F -1 [S(Q)] ) 2) SansView - One click install for windows - Latest release has one click install for Mac - Includes NIST IGOR models - Includes PrView within it (no need to have many different apps) - Main aim is to focus on 2D modeling capability 3) Very simple prototype SimView... mostly a toy at this point 4) A development build site for weekly or biweekly builds to enhance feedback loop.

14 SANS Releases Next six Months: Main goal is to harden the code and finish the several remaining features, including parametric analysis. Focusing heavily on the 2D capabilities, which is where we believe many of the future opportunities lie.

15 Web Services (next talk on vnf: Central Services + Inelastic) Web services simplify installation, access to data, resources. Database offers unexpected advantages for complex computations. - re-use of samples, instruments, computations - licenses and resource control - easy discovery of prior results avoids duplication (templates, defaults) - bug tracking, computational provenance - challenge: map data structures into relations searchable in database Luban UI toolkit (for web and native apps) - abstract UI specification (way beyond html). - UI elements create an active document to respond to user actions.

16 Other DANSE infrastructure: Optimization Framework Iterators are built from Optimizers of SciPy or other packages. The Iterator acts on a Costfunction to provide the next set of values for evaluation. The workflow is directed by the Strategy.

17 Science Impact of Our Own Work Get DANSE-leveraged results into print. Use each other s tools. Inelastic scattering: PRL 101, (2008). PRL 101, (2008). PRL 102, (2009). PRB 80, (2009). PRB 80, (2009). All our neutron manuscripts in preparation. Send all your DANSE-leveraged papers to psa at caltech dot edu. Tessema wants highlights regularly think ahead.

18 Reviews and Activities DANSE Transition Plan submitted (Herwig, Fultz) - mail reviews expected - focus on tighter interactions between DANSE and SNS Respond to reviewer comments at our Annual Review Computational Scattering Science Workshop July 6-9 Argonne National Lab Do we want our next Developers Meeting (fall, winter 2010) to be a national event? - Think about it.

19 Transition of DANSE Products to SNS Software Deployment has gone surprisingly well - Standalone Executables applications under portal with thin client - Web Service Applications vnf under VMware, optimizer and utilities tests, SrRietveld in parallel Repository Migration (copies of release branches) Interactions DANSE -- NSSD Scientific Staff - This meeting. - Trips to SNS for first releases.

20 Transition Milestone List (from January mostly done now!) Deployment of standalone applications on Neutron Science Portal starting in 2008, 2 months after each software release or upgrade Deployment of web service testing tools at NSSD March, 2010 Deployment of vnf at NSSD May, 2010 Deployment of optimization framework at NSSD May, 2010 Meetings of DANSE and NSSD staff at SNS 1 month after deployment of first release Physical meeting for the first release of a flagship application, possibly virtual meetings later. Establish governance board and bylaws for post-construction phase April, 2011

21 Transition of DANSE Products to SNS Responsibilities for Transition: DANSE/SNS - Diffraction: Juhas/Peterson - Eng. Diffraction: Noyan,Fultz/Ke An - SANS: Butler/Heller - Reflectometry: Kienzle/Heller - Inelastic: Lin/Campbell

22 Transition Plan (more challenging issues) Acceptance and Completion Criteria - common build system facilitates maintenance SNS Scientific Support for Analysis Packages - appropriate staffing commitment by the SNS - community acceptance motivates support Longer Term post DANSE - organization - funding - discussions now

23 DOE/NSF Workshop on Computational Scattering Science (July 6-9 at ANL) Correlated Electron Problems. Mike Norman * (ANL) Chemical Processes Far from Equilibrium. Lin Chen * (Northwestern U and ANL) Nanostructures Structure and Dynamics. Talat Rahman (FSU) Large-Scale Finite Element Methods. Cev Noyan * (Columbia) Computing Resources, Data and their Management. Mark Hagen * (SNS) Fast and Ultrafast Phenomena. John Rehr (UW) Complex Matter. Robert McQueeney * (ISU) Materials Simulations and Scattering Cross Sections. Taner Yildirim (NCNR) Technology for Heuristic Optimization of Complex, Ill-conditioned Models. Simon Billinge (Columbia) Multicore Computing Architecture. Michael A.G. Aivazis * (Caltech) Software Development and Community Expectations. B. Fultz * (Caltech), G. Long * (APS) Software Maintenance and User Support * Frans Trouw (LANL) Education and Career Paths. Ray Osborn * (ANL) Financial Support. Kenneth W. Herwig * (SNS), G.X. Tessema (NSF)

24 Future of University Work Post-Construction All subproject leaders will seek financial support to continue DANSE development, but scale is likely small. Open-source activity has low probability of success. BES has real interest in scattering theory/computation in SUFD. NSF seeks to grow communities for HP computing. A community-based organization likely different from DANSE Project. Stakeholder commitments will affect governance, technical services, user support, alliance with facilities. What role for the uniquely-talented team of DANSE computational scientist/developers?

25 Summary Flagship releases are out now (except engineering diffraction). Toolkit for scientific creativity is realized as a web service. The future: - Transition plan for DANSE to SNS. - Computational scattering science is bigger than DANSE.