PanEuropean cooperation on data treatment software in SINE

Pan-European cooperation on data treatment software in SINE 2020 Thomas Holm Rod, European Spallation Source ERIC & WP 10 Leader in SINE 2020

Outline n n Overview of SINE 2020 Overview of WP 10 Data Treatment Software This workshop Status updates: ● ESS / UNIPR/ FZJ / ILL / PSI (Mantid) / PSI (img) + LLB / ISIS n Practical details ● Remember to choose meal for dinner!!!

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

Strategy 1. 2. 3. 4. 5. 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 3 rd 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 Sas. View ESS Reflectometry Born. Again FZJ/MLZ Imaging Muh. Rec/Kip. Tool 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 La. Te. X ISIS Keyword: Interoperability Advisor: Andy Götz, ESRF

Deliverables #Mo Deliverable NOW #Works. 18 • Guidelines & Standards (D 1) II (ILL) 30 • Mantid and use case for continuous sources deployed (D 2) III (MLZ) • Sas. View, Born. Again, Muh. Rec+Kip. Tool ready for user test (D 3 -5) 42 • Improved Sas. View / Born. Again / Muh. Rec+Kip. Tool ready for user test (D 8) • QENS and Atomistic simulation software ready for user test (D 6, 7) IV (ESS)

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

Workshop I, PSI, Spring 2016

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

Standard and Guidelines n Work is led by ISIS (Anders Markvardsen) ● Lessons learned from Mantid ● Survey of what is currently in use n Deliverable due now: report, concerning: ● Version control system, Test and build systems, Documentation system, etc. n 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) Monday SANS (Wojtek) Reflect. (Joachim) Mantid + QENS (Ian + Miguel) µ + Sim (Miguel + Thomas) Plenum: Welcome and Standard & Guidelines Dinner Tuesday Joint session Plenum: Feedback + Conclusion Objectives: • Reach out to potential contributors and early adopters • Learn from others’ experiences • Additional input from end-users Joint session

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 SINE 2020 Sas. View (now permanent staff) • Recruited Anna for six months to work with Markus Strobl on imaging • Currently six members (+ 1/3 Peter K. Willendrup) Activities • Sas. View (Modularisation, build systems, Qt GUI) • Imaging (x-ray + neutron) • Atomic Simulations

Sas. View for SANS n n n Widely used and supported Major developments through code camps “Old” code with some technical debt Past Now www. sasview. org 15

Sas. View program Monday 16: 30 Welcome (Wojciech Potrzebowski) 16: 35 Sas. View v 4 - 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 Sas. View GUI (Piotr Rozycko) 9: 45 Sas. View CLI and models library (Wojciech Potrzebowski) 11: 00 Sas. View 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 Mu. ESR to Mantid (Anthony) 11: 15 Mantid at ESS (Jon) 11: 30 Simulation tools for data analysis in Mantid (Sanghamitra) 11: 45 Open discussion