Thursday 11 July 2013, Fintry Room, 11:00-13:00
Software & Data Analysis
(invited) From millennium to endurance: The ILL modernisation programmes
H Schober
Institut Laue-Langevin, France
In the year 2000, the ILL embarked on a rigorous course of modernisation christened the Millennium Programme.
Taking advantage of the latest technological innovations, we have been able to enhance the performance of the ILL
instrument suite enormously. Thanks to improvements in neutron transport and detection and the tailoring of
neutron beams through the implementation of advanced neutron optics, significant gains have been achieved. In
my talk I will present an update on progress with the Millennium Programme, including information on the newly
commissioned back-scattering instrument IN16B, the new small-angle instrument D33, the fully modernized threeaxis instrument IN12, the Laue diffractometer LADI-III, and the high-energy spectrometer LAGRANGE. The upgrades
of the spin-echo spectrometers IN15 and WASP, as well as of the ILL’s cold three-axis spectrometer THALES are also
now well under way.
Modernisation at the ILL is considered to be a holistic endeavour covering all aspects of the science delivery
process. I will therefore also briefly talk about progress with the partnerships for biology and soft condensed matter.
In the second part of my talk, I will present the Endurance programme. Building on the success of the Millennium
Programme, the aim of Endurance is to ensure that the ILL offers world-class instruments across the full range of its
instrument suite, thus making the ILL fit for the next decade and beyond. Within Endurance, particular attention will
be paid to providing sample environment and software of a quality to match instrument developments. Like the
Millennium Programme, Endurance is a science-driven programme. It is therefore vital that the proposed
investments meet the expectations of the user community and anticipate as far as possible how this community is
likely to evolve.
Mantid - Current development and future plans
N Draper1, S Campbell2, P Peterson2, A Markvardsen3, M Gigg1, M Doucet2, R Tolchenov1, O Arnold1, R Taylor1, T
Perring3 and J Taylor3
1
Tessella, UK, 2Oak Ridge National Laboratory, USA, 3Science and Technology Facilities Council, UK
The Mantid[1] project was started by ISIS in 2007 to provide a framework to perform data reduction and analysis for
neutron and muon instruments and accommodate the increasing data volumes from newer instruments. The SNS
and HFIR joined the Mantid project in 2009 adding world leading event processing and other capabilities to the
Mantid framework. The Mantid software is now supporting the data reduction needs of most of the instruments at
ISIS, the SNS and some at HFIR, and is being evaluated by other facilities.
The scope of data reduction and analysis challenges that Mantid faces, together with the need to create a cross
platform solution, fuels the need for Mantid to be developed in collaboration between facilities. Mantid has from
the inception been an open source project, and having been built to the flexible enough to be instrument and
technique independent, was initially planned to support collaboration with other development teams. Through the
collaboration with the SNS development practices and tools have been further developed to support the distributed
development team in this challenge.
This talk will highlight the current capabilities of Mantid, and describe some of the challenges of distributed cross
platform development, and describe some of the plans for Mantid in the future.
[1]
www.mantidproject.org
ICNS 2013 International Conference on Neutron Scattering
Toward inelastic profile refinement: The interpretation of experimental polycrystalline coherent inelastic neutron
scattering (poly-CINS)
D Roach and D K Ross
University of Salford, UK
A methodology has been developed for the direct interpretation and analysis of coherent inelastic scattering from
polycrystals; data that contains Q dependent information scattering analogous to dispersion curves in single
crystals. As such data has to be averaged over all possible orientations of the crystalline structure, it is difficult to
interpret directly and hence requires a combined modelling-experimental approach. An overview is presented of the
modelling and analysis methodology required to interpret the very complex one-phonon scattering obtained from
experimental powder samples. This provides opportunities to properly identify and interpret the one-phonon, Q
dependent, polycrystalline averaged powder data from an analysis of the theoretical scattering surface of a model
iteratively fitted to experimental data and, in doing so, radically reduce the size of the k-space sampling needed to
adequately parameterise MD/LD models based on this experimental data. Example polycrystalline materials
presented include the analysis of experimental data sets from aluminium, graphite, MgD2 and C60 gathered on a
range of time-of-flight spectrometers (MARI, MERLIN, LET, IN4, IN5 and ARCS).
ESMERALDA: a suite of programs for data analysis and simulation of Laue diffraction patterns
J Rodriguez-Carvajal, L Fuentes-Montero and P Cermak
Institut Laue-Langevin, France
In this communication we present the current status of the new Laue suite of programs that is being developed at
ILL. Up to now, a series of major computing programs for handling Laue diffraction patterns are currently available
but they are mostly specialised for X-ray diffraction by macromolecular compounds and none of them is able to
treat incommensurate structures or twinned crystals. We have undertaken a project to develop a new software
system, ESMERALDA, able to fully treat Laue diffraction patterns obtained in neutron sources with the capability of
treating magnetic scattering and multi-domain crystals. Esmeralda is constituted by a main GUI program and a
series of console-based program that can be invoked from the GUI in order to treat simultaneously many images.
The programs need a minimal input file describing the unit cell parameter and space group of the compound under
analysis, the name of the instrument file plus additional commands depending on the program. The instrument file
describes the geometrical characteristics of the diffractometer. The experimental data can be given in various
formats and many images can be loaded in the main program for inspection, peak search and preliminary
orientation of the crystal, refinement of the orientation matrix, instrumental offsets, cell parameters and image
distortions and integration of reflections. The programs are multiplatform (Windows/Linux/MacOS) and they are
based in CrysFML with the addition of several modules dedicated to Laue diffraction. The full source code is publicly
available, and distributed under LGPL licence, at a subdirectory of the SXtalSoft repository
https://forge.ill.eu/projects/sxtalsoft.
ICNS 2013 International Conference on Neutron Scattering
Latest developments of the VITESS simulation software package
D Nekrassov1, C Zendler1, M Fromme1, A Houben2 and K Lieutenant1
1
Helmholtz-Zentrum Berlin, Germany, 2RWTH Aachen, Germany
VITESS software is a widely used simulation tool for neutron scattering experiments. The program incorporates a
large number of instrument components, in particular components used for instruments working with polarized
neutrons. It provides the users the opportunity to optimize existing instruments on both reactor and spallation
neutron sources and to plan and study the performance of future instruments. In the current development phase of
the European Spallation Source (ESS), which is supposed to be in operation in 2019, VITESS plays an important
role for instrument development and cross-validations with other simulation packages like McStas. In this talk, the
concept of VITESS and the latest developments of the software will be presented with examples of recent simulation
activities at the Helmholtz-Zentrum Berlin. In particular, since the version 3.0 released in November 2012, a 3D
visualisation of instrument components and neutron trajectories is included.
New developments in McStas
P Willendrup1, E Knudsen1, E Klinkby1, E Farhi2, U Filges3 and K Lefmann4
1
DTU Physics, Denmark, 2Institut Laue-Langevin, France, 3Paul Scherrer Institut, Switzerland, 4University of
Copenhagen, Denmark
The McStas neutron ray-tracing simulation package is a versatile tool forproducing accurate simulations of neutron
scattering instruments at reactors, short- and long-pulsed spallation sources such as the European
Spallation Source. McStas It is extensively used for design and optimization of instruments, virtual experiments,
data analysis and user training.
McStas was founded as an scientific, open-source collaborative code in 1997.
This contribution presents the project at its current state and gives an overview of lessons learned in areas of:
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Design process
Development strategies
User contributions
Code lifecycles
Quality assurance
Documentation
Handling dependencices
Interoperability
Synergies with the McXtrace project
Further, main new developments in McStas 2.0 (December 2012) and McStas 2.1 (expected spring 2013)
are discussed, including many new components, component parameter uniformisation, partial loss of backward
compatibility, updated source brilliance descriptions, developments toward new tools and user interfaces, web
interfaces and a new method for estimating beam losses and background from neutron optics.
ICNS 2013 International Conference on Neutron Scattering