Pan-European cooperation on data treatment software in SINE2020 Thomas Holm Rod, European Spallation Source ERIC & WP 10 Leader in SINE2020

Outline Overview of SINE2020 Overview of WP10 Data Treatment Software This workshop Status updates: ESS / UNIPR/ FZJ / ILL / PSI (Mantid) / PSI (img) + LLB / ISIS Practical details Remember to choose meal for dinner!!!

SINE2020 in brief Funded by EU through Horizon 2020 programme 12 M€ ILL is project leader (Martin Boehm / Miriam Forster) 18 partner institutions 10 work packages WP 10 dedicated to data treatment software

Objectives Straightforward generation of scientific results for non-expert and industry users … Data treatment software ready for users at ESS in 2020

Strategy Converge towards supporting the same data treatment software at all facilities Make it possible for users to leave a facility with analysed data and publishable results Facilitate automated data treatment workflows Make the software extensible and open for 3rd party contributions Support atomistic simulations in order to nurture high impact science.

Overview Domain SW Framework Facility Data reduction Mantid ILL, PSI, FZJ/MLZ SANS SasView ESS Reflectometry BornAgain FZJ/MLZ Imaging MuhRec/KipTool PSI, LLB, ESS (HZB, DTU, TUM, TUD) QENS Mantid? ILL, ISIS, ESS Atomic sim. (incl. muons) Mantid (+ASE?) UNIPR, ISIS, ILL, ESS Standard & Guidelines Word or LaTeX ISIS Keyword: Interoperability Advisor: Andy Götz, ESRF

Deliverables #Mo Deliverable #Works. 18 Guidelines & Standards (D1) II (ILL) 30 Mantid and use case for continuous sources deployed (D2) SasView, BornAgain, MuhRec+KipTool ready for user test (D3-5) III (MLZ) 42 Improved SasView / BornAgain / MuhRec+KipTool ready for user test (D8) QENS and Atomistic simulation software ready for user test (D6,7) IV (ESS) NOW

Workshops / User involvement #WS Ven. Date Purpose #Part I PSI April, 2016 Kick off, coordination 26 II ILL April, 2017 Expert users, early adopters Deliverable 1 58 III MLZ Spring, 2018 Broader user-community Deliverable 2-5 IV ESS Spring, 2019 Deliverable 6-8 Budget for workshops: € 20,000

Workshop I, PSI, Spring 2016

General Assembly, Sept. 2016 Presentation and discussion of captured requirements Coimbra, Portugal Beijing, China (Imaging)

Standard and Guidelines Work is led by ISIS (Anders Markvardsen) Lessons learned from Mantid Survey of what is currently in use Deliverable due now: report, concerning: Version control system, Test and build systems, Documentation system, etc. Choice made in the very beginning: Open source Python/C++/Qt Two means of user interaction: Python scripting and GUI

Program for Workshop II Imaging (Anders K) SANS (Wojtek) Reflect. (Joachim) Mantid + QENS (Ian + Miguel) µ + Sim (Miguel + Thomas) Monday Plenum: Welcome and Standard & Guidelines Dinner Tuesday Joint session Plenum: Feedback + Conclusion 11:30 for refl + SANS 11:00 for sim Objectives: Reach out to potential contributors and early adopters Learn from others’ experiences Additional input from end-users

Status updates ESS (Thomas) UNIPR (Roberto) FZJ/MLZ (Joachim) ILL (Paolo) PSI data reduction (Emmanouela) PSI Imaging + CEA/LLB (Anders K) ISIS (Ander M)

ESS Data Analysis and Modelling Staffing Recruited Piotr and Wojtek for SINE2020 SasView (now permanent staff) Recruited Anna for six months to work with Markus Strobl on imaging Currently six members (+ 1/3 Peter K. Willendrup) Activities SasView (Modularisation, build systems, Qt GUI) Imaging (x-ray + neutron) Atomic Simulations

SasView for SANS Widely used and supported Major developments through code camps “Old” code with some technical debt Past Now Babysitting www.sasview.org

SasView program Monday 16:30 Welcome (Wojciech Potrzebowski) 16:35  SasView v4 - Data analysis for small angle scattering (Andrew Jackson) 17:25 Online SAXS data reduction at the ESRF (Jerome Kieffer) 17:50  SAS software love and hate. UX at X-ray and neutron facilities (open discussion) Tuesday 9:00  New SasView GUI (Piotr Rozycko) 9:45  SasView CLI and models library (Wojciech Potrzebowski) 11:00  SasView tutorial and documentation (Wojciech Potrzebowski and Piotr Rozycko) 11:30  Open discussion together with reflectometry (Chadwick Amphitheater)

Muon + Sim. + Phonons program Monday 16:30 Status updates and overviews UNIPR, ILL, ESS, CINECA, SNS, ISIS 18:10  Discussion, working groups, demo, hands-on ... Tuesday 9:00 Discussion, working groups, demo, hands-on ... (continued) Jointly with Mantid+QENS session 11:00  Adding MuESR to Mantid (Anthony) 11:15  Mantid at ESS (Jon) 11:30  Simulation tools for data analysis in Mantid (Sanghamitra) 11:45 Open discussion