Data Management

Report
Data Management and Software Centre
Mark Hagen
Head of DMSC
[email protected]
www.europeanspallationsource.se
Institutional Export Conference, Tallinn, Estonia, March 11th, 2015
Mark Hagen
European Spallation Source, Head of DMSC since Oct. 21 2013
Spallation Neutron Source, USA (2004 – 2013)
Data Analysis Group Leader (2010 – 2013)
Inelastic Scattering Group Leader (2007 – 2011)
HYSPEC Inst. Scientist/Project Manager (2004 – 2011)
ANSTO, Australia (2002 – 2004)
Wombat High Intensity Powder Diff. Inst. Scientist/Project Manager
(Echidna High Res. Pow. Diff., Taipan TAS)
ISIS Spallation Neutron Source & Keele Univ., U.K. (1987 – 2001)
Physics Dept. Staff at Keele University, UK
PRISMA instrument scientist at ISIS, RAL, UK
Ph.D & Post-doc
Post-docs – Institut Laue Langevin, France (1984); HFIR, ORNL, USA (1985-86)
Ph.D – University of Edinburgh , Scotland, UK(1980 – 83)
Accelerator + Target + Instruments
ESS
DMSC
Instruments and the Science Program
• Suite of 16 instruments
• Each optimized for a different
class of scattering experiment
• Operate by time of flight
neutron scattering
• All receive a timing sync
pulse and neutrons from
the source but otherwise
operate independently.
4
Neutron Scattering & Science
Neutron scattering as a technique can be used in the study of a wide variety of materials,
o Soft Condensed Matter
• Self-assembled colloids
• Polymers
• Thin film devices
o Life Sciences
• Macromolecular structures
• Solution of macromolecular complexes
• Bio-molecules
o Magnetic phenomena
• High temperature superconductivity
• Quantum phenomena
• Molecular magnets
o Chemistry
• In-Situ processing
• Catalysis
• Waste management
o Energy research
• Fuel cells
• Gas storage materials
• New battery materials
o Engineering sciences, environmental
sciences & culture
• In-situ welding
• Cultural heritage
o Fundamental physics
• Lifetime of the neutron
• Decay mechanisms
5
ESS Organization
ESS
BOARD OF DIRECTORS
DIRECTOR GENERAL/CEO
COMMUNICATIONS &
EXTERNAL RELATIONS
MACHINE
DIRECTORATE
SCIENCE DIRECTORATE
PROJECT SUPPORT &
ADMINISTRATION
DIRECTORATE
CONVENTIONAL FACILITIES
ACCELERATOR
NEUTRON INSTRUMENTS
GENERAL SERVICES
OPERATIONS, ES&H & QA
TARGET
NEUTRON TECHNOLOGIES
HUMAN RESOURCES
SYSTEMS ENGINEERING
SCIENTIFIC ACTIVITIES
PROJECT SUPPORT &
FINANCE
INTEGRATED CONTROL
SYSTEM
SCIENTIFIC PROJECTS
INFORMATION
TECHNOLOGY
INTEGRATION & DESIGN
SUPPORT
DATA MANAGEMENT
SOFTWARE CENTRE
LEGAL
SUPPLY, PROCUREMENT &
LOGISTICS
6
Science Directorate/NSS Project
Science Directorate is responsible for the scientific research program at ESS
 During the construction phase for the process of selecting & constructing
the instruments for the research
 During operations for the operation of the user facility research program
Neutron Instruments Division: The scientists involved in the conceptual design in
construction and who work with the users to perform the experiments in operations
Neutron Technologies Division: Responsible for the specialized instrument
components, choppers, guides, detectors.
Scientific Activities Division: Responsible for the scientific coordination of the user
scientific research program and the scientific support facilities – sample environment,
chemistry & biology laboratories.
Data Management and Software Centre: Responsible for instrument control, data
acquisition/reduction/analysis software and making data/software available to users.
Scientific Projects Division: During construction for coordinating the engineering and
construction of the instruments.
7
Data Management and Software Centre
o A Division of ESS Science Directorate…
… just like Neutron Technologies,
Neutron Instruments etc.
o Mission:
To use the techniques and methods of scientific
computing to facilitate, enable and advance the
scientific research to be carried out using the neutron
beam instruments at the European Spallation Source.
o Two campuses: ESS Lund & ESS Copenhagen
2013- 17: Universitetparken, Københavns Universitet
2018: DMSC building to be constructed in Copenhagen
o In-Kind contributions via distributed software
development → many “campuses”
8
What is DMSC’s scope?
o Construction Phase of ESS (2014 – 2019) & Neutron Beam Instruments (2014 – 2025)
 Software for the Inst. Control & Data Management (Acq., Reduction, etc.)
 Software for Data Analysis
 Software framework to do Live and Automated Data Reduction/Analysis
 Software for managing the scientific user program
 Hardware for data storage and data reduction/analysis (inc. remote)
o Operations Phase of ESS & Neutron Beam Instruments (2019 – 2067)
 Maintenance and development of all of the above software
 Emphasis on Data Analysis, Modeling & Simulation for ESS Users/Science
 Supporting ESS Users with Data Analysis, Modeling & Simulation
 Integration of simulation/modeling techniques (e.g. Molecular Dynamics
and Density Functional Theory) into calculation of neutron scattering
cross sections & data analysis
9
DMSC’s Organization
DMSC
(Mark Hagen)
Data Systems
& Technologies
(Position open)
Inst. Data (Control
& Reduction)
(Jon Taylor)
Data
Management
(Tobias Richter)
Data Analysis
& Modeling
(Thomas Rod)
User Office
Software
Copenhagen Data Centre
DMSC servers in Lund
Clusters, Workstations
Disks, Parallel File System
Networks (inc. Lund – CPH)
Data transfer & Back-Up
External Servers
Instrument Control User
Interfaces
EPICS read/write
Streaming data (ADARA)
Data reduction (MANTID)
File writers (ADARA)
Data Catalogues
Workflow Management
Post-Processing………….
---- Reduction
---- Analysis
Messaging Services
Web Interfaces
MCSTAS support + dev.
Instrument Integrators
Analysis codes (e.g.
SANSview, Rietveld,…)
MD + DFT Framework
User Database
Proposal System
Training Database
Publications Database
10
DMSC’s Priorities
During the construction phase:
1. The highest priority for DMSC must be that the instrument control software
and data management infrastructure and software are ready, tested and
working when the first ESS instruments come online.
2. The second highest priority for DMSC should be that basic data analysis and
modelling software is also available for those instruments.
3. The software for the business management of the scientific research
program must be ready, tested and working for the start of the scientific
user research program in 2023.
4. The data analysis and modelling work must be ramped up during
construction in order to be ready to meet this need in ~2023 onwards.
11
ESS Neutron Instrument Suite
o Process: Proposals → Scientific & Tech. Advisory Panels → Science Advisory Council (SAC)
o ESS Steering Committee (STC) has approved 12 instruments for suite
o This leaves 4 instruments still to choose out of funding for 16 instruments
Diffraction
Large Scale
Structures
Spectroscopy
Powder
SANS
Indirect
Geometry
• DREAM
• HEIMDAL
• LoKI
• SKADI
Engineering
Reflectometry
Direct Geometry
• BEER
• FREIA
• ESTIA
• C-SPEC
• VOR
Imaging
• ODIN
• CAMEA
Macromol.
• NMX
12
Time of Flight Neutron Instruments
Data Chain:
BEAM
MONITOR
o Instrument control – position components
o Data acquisition – data (from detectors + sample)
NEUTRON OPTICS
- IN MONOLITH
GUIDE
o Data reduction – transformation from instrument
coordinates to science coordinates
CHOPPER 1
CHOPPER 2
BEAM
MONITOR
NEUTRON OPTICS
- GUIDE
NEUTRON OPTICS
- COLLIMATION
NEUTRON OPTICS
- POLARIZER
FLIGHT TANK
SAMPLE
ENVIRONMENT
CHOPPER 3
BEAM
MONITOR
DETECTOR
-ARRAY
Data Acquisition, Reduction & Control
NEUTRON TECHNOLOGIES
Motion Control
Sample Environment
Choppers
Fast Sample
Environment
Timing
Fast Data
Readout
Control Box
INTEGRATED
CONTROL SYSTEMS
User Control
Interface
Detectors
& Monitors
Live, Local & Remote
Data Reduction
Data Analysis Interfaces
DATA MANAGEMENT &
SOFTWARE CENTRE
Automated
Data Reduction
Lund Server Room
Data Aggregator
& Streamer
(
)
Automated
Data Reduction
ESS
DMSC
Copenhagen Server Room
Instrument Control Room
14
DMSC’s Software “Blocks”+ In-Kind
(Live) Data Analysis
Instruments
Instrument
class
LOKI
SKADI
FRIEA
ESTIA
Large Scale Structures
(SANS – Reflectometry)
C-SPEC
VOR
CAMEA
Spectroscopy
(Direct – Indirect)
DREAM
HIEMDAL
NMX
BEER
ODIN
Diffraction
(Powder – Xtal – Engineering)
Imaging
Diffraction
(Powder – Xtal – Engineering)
Imaging
Diffraction
(Powder – Xtal – Engineering)
Imaging
(Live) Data Reduction framework
Instrument
class
Large Scale Structures
(SANS – Reflectometry)
Spectroscopy
(Direct – Indirect)
(Live) Data Management
Experiment Control framework
Instrument
class
Large Scale Structures
(SANS – Reflectometry)
Spectroscopy
(Direct – Indirect)
15
“Horizontal” Component
 Spans across the instruments – economies of scale – more resources for instrument
 Common look/feel/experience for users going from instrument to instrument
 Maintainability of software in operations – minimize single points of failure
 Leverage In-Kind contributions to DMSC across the suite of instruments
 Leverage the experience, knowledge and skills from European neutron scattering
facilities & universities
 Leverage software developments at neutron facilities
 Leverage software developments from EU projects
 Software developments from DMSC/ESS can feed back to the current facilities
16
Distributed Software Development
o Common software repository (local copies/mirrors)
o Build servers, automated testing, bug trackers
o Used by Microsoft, Intel, Google etc. etc.
o Also MANTID, MCSTAS, SASVIEW…
Human Communication !!
o Weekly team meetings via Skype
o Project manager
o (Extended) Visits
o Code camps/developer meetings
o During commissioning have to come to Copenhagen/Lund
17
DMSC Groups/Work Packages
Data Management and Software Centre:
75% Software Development & Integration + 25% Hardware & System Administration
Instrument Data Group: Experiment Control Interface & Data Reduction
C++, Python, Qt, OpenMP, MPI
Data Management Group: Data Aggregation/Streaming, Files/Catalogues, Availability
C++, Python, Qt, Java, DBA, OpenMP
Data Analysis Group: Bespoke scientific modeling software
C++, Python, Qt, C, FORTRAN, OpenMP, MPI, Scientific Background
User Office Software Group: Web based Proposal/User/Sample tracking software
Java, DBA, PHP
Data Systems and Technologies: Hardware & Operating Systems
Linux, Parallel File Systems, Clusters, Networking
Software development environments: Jenkins, JIRA, etc.
18
Questions
QUESTIONS
DMSC Presentation & Discussion:
Thursday 12th March – Room 107

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