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

2. 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!!!

3. 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

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

5. 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.

6. 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

7. 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

8. 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

9. Workshop I, PSI, Spring 2016

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

11. 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

12. 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

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

14. 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

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

16. 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)

17. 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