From pkwi at fysik.dtu.dk Wed Apr 6 18:05:44 2016 From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=) Date: Wed, 6 Apr 2016 16:05:44 +0000 Subject: [mcstas-users] McStas 2.3 released! Message-ID: <3D8209BB-5E01-4A07-8ACD-4332BA384F7D@fysik.dtu.dk> Dear all, McStas 2.3 has been released and is ready for download via http://downloads.mcstas.org/mcstas-2.3 Selected, important highligts from the release are listed below. The full list of changes is also available at http://mcstas.org/CHANGES_McStas. * General: * As of McStas 2.3, we support a new binary event file format: "MCPL" (Monte Carlo Particle List), developed by Thomas Kittelmann, ESS. The format aims to allow easier interchange of particle event data between monte carlo codes, and read/write functionality has been implemented for MCNP, Geant4 and McStas. * Interoperability with Mantid has been improved, as OFF-based detectors can be used to define detector geometries in Mantid-oriented simulation runs. See https://github.com/McStasMcXtrace/McCode/wiki/McStas-and-Mantid for more documentation on the use. * Infrastructure: * To build McStas from GitHub, you will now need a CMake version >= 3.0 * At the ILL, Emmanuel Farhi has set up a nice web-service called cif2hkl, which allows to generate Laz/Lau structure data files from CIF files. See http://barns.ill.fr/cif2hkl.html * A new e-Learning infrastructure for neutron scattering has been set up at https://www.e-neutrons.org . Among other things, it features a web-simulator powered by McStas. Once you have signed up, you will have access to many interesting things, among these this "close to complete" list of McStas instruments that can be run on the web: https://www.e-neutrons.org/mcstas-distrib * Components: * New component SASview_model.comp by Jakob Garde and Torben Nielsen allows to use SASview scattering kernels from within McStas. See also the test instrument templateSasView.instr * New components MCPL_input and MCPL_output by Erik Knudsen. Used to read and write MCPL binary event files. See corresponding test instruments below. * New component Refractor.comp by Emmanuel Farhi and Bob Cubitt, ILL. Implements a single bulk material shape that can be used as a prism or lens. * PerfectCrystal.comp by Markus Appel, ILL / FAU Erlangen-Nuernberg. Perfect crystal component, primarily for use as monochromator and analyzer in backscattering spectrometers. Reflections are simulated using a Darwin, Ewald or Gaussian profile. Doppler movement of the monochromator is supported. * MultiDiskChopper.comp by Markus Appel, ILL / FAU Erlangen-Nuernberg. Models a disk chopper with a freely configurable slit pattern. For simple applications, use the DiskChopper component instead. * Updated version of Sample_nxs from Mirko Boin (HZB), including more nxs material definitions. * Bugfix to ESS_moderator from Jan Saroun (RESTRAX/Simres): missing focusing/direction cosine inserted. Please note that this component does not implement "engineering reality" and currently uses a coordinate system centered on the moderator assembly. An updated moderator component which references the "Moderator focus coordinate system" will be released later during the spring of 2016. * Instruments: * New test instrument templateSasView.instr, documenting use of SASview_model.comp * New test instruments Test_MCPL_input.instr and Test_MCPL_output.instr, documenting use of the MCPL components * New test instrument Test_PowderN_Res.instr, demonstrates difference of using 'banana, theta' and 'banana, divergence' in Monitor_nD - and can be used to show influence of sample size on detected line with in diffractometers. * New test instrument LLB_6T2.instr by Xavier Fabreges, LLB. Model of the LLB 6T2 thermal single crystal diffractometer. * New ILL_IN13.instr by E. Farhi and A. Dennison, ILL. Models the IN13 Thermal neutron backscattering spectrometer. * New SAFARI_MPISI.instr by Deon Marais, Necsa. Models the SAFARI instrument 'Materials Probe for Internal Strain Investigations' * New SAFARI_PITSI.instr by Deon Marais, Necsa. Models the SAFARI instrument 'Powder Instrument for Transition in Structure Investigations' IMPORTANT: Please ensure to use our "migration scripts" for McStas 2.0 and 1.12c if you want these to co-exist with 2.3. See https://github.com/McStasMcXtrace/McCode/tree/master/tools/migration-tool Greetings from the McStas team - hope you will enjoy this new release! :-) Peter Willendrup Peter Kj?r Willendrup Senior Research Engineer, Special Advisor DTU Physics Technical University of Denmark [cid:image002.gif at 01CCCAF1.5E6331F0] Department of Physics Fysikvej Building 307 DK-2800 Kongens Lyngby Direct +45 2125 4612 Mobil +45 2125 4612 Fax +45 4593 2399 pkwi at fysik.dtu.dk -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image001.gif Type: image/gif Size: 58 bytes Desc: image001.gif URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: image002.gif Type: image/gif Size: 1055 bytes Desc: image002.gif URL: From farhi at ill.fr Fri Apr 8 18:38:53 2016 From: farhi at ill.fr (farhi) Date: Fri, 08 Apr 2016 18:38:53 +0200 Subject: [mcstas-users] iFit 1.8 released: Phonons/DFT calculation and S(q, w) treatment Message-ID: Dear McStas users, I'm glad to announce the iFit 1.8 release. iFit can be used to launch McStas simulations and optimisations. See . I also provide powerfull data treatment methods to plot and analyse McStas data. This release can also generate powder spectrum from phonon dispersions estimated from DFT. The whole procedure is fully automatic. Use sqw_phonons, then sqw_powders. Such powders can then be used to model any inelastic contribution from a powfer material, in McStas. iFit 1.8 contains many bug fixes, but the most important changes are listed below: * I/O: read ILL Cyclops [2] HBIN and IDL [3] SAV files. * MATH: Iterative deconvolution as _deconv_ method. Better handling of event data sets, and other improvements. * PHONONS: Major upgrade of _ab-initio_ DFT phonon dispersion [4] Model, which now supports EMT, GPAW, ABINIT, Elk, Dacapo, NWChem, QuantumEspresso and VASP when installed. * S(Q,W) TREATMENT [5] scripts to compare MD and measured dynamic structure factor, compute dynamic range, generalized density of states, total scattering cross sections, characteristic frequencies, powder average from 4D S(hkl,w). * MATLAB support: Full compatibility with Matlab releases >= R2014b. As usual, the release is available as: * SOURCE code for Matlab * standalone packages for 64 bit systems: * WINDOW Installer * LINUX , but you should install package_ ifit-phonons_ to benefit from full phonons support. See here [9] and below. * MACOSX . No need to install the MCRInstaller. To force open and pass the missing signature error, use Ctrl-Click menu, then Open. We recommend using a Linux Debian based system (Ubuntu/Debian/Mint...), which can be a virtual machine, and install with the procedure: sudo apt-add-repository 'deb http://packages.mccode.org/debian stable main' sudo apt-get update sudo apt-get install ifit-phonons which does it all with DFT code support for phonons (ifit, mcrinstaller, DFT codes, ASE). Cheers, Emmanuel. -- FARHI Emmanuel Groupe DS/CS, ILL4/156, Tel (33) 4 76 20 71 35 ILL, Grenoble Links: ------ [1] http://ifit.mccode.org/McStas.html [2] https://www.ill.eu/instruments-support/instruments-groups/instruments/cyclops/description/instrument-layout/ [3] https://en.wikipedia.org/wiki/IDL_%28programming_language%29 [4] http://ifit.mccode.org/Models.html#mozTocId990577 [5] http://ifit.mccode.org/Treatment.html [6] http://ifit.mccode.org/Downloads/iFit.zip [7] http://ifit.mccode.org/Downloads/binary/win64/iFit-1.8-Setup64.exe [8] http://ifit.mccode.org/Downloads/binary/glnx64/ifit-1.8-amd64.deb [9] http://ifit.mccode.org/Models.html#mozTocId183326 [10] http://ifit.mccode.org/Downloads/binary/mac64/iFit-1.8.app.zip -------------- next part -------------- An HTML attachment was scrubbed... URL: From farhi at ill.fr Wed Apr 20 16:25:32 2016 From: farhi at ill.fr (Emmanuel FARHI) Date: Wed, 20 Apr 2016 16:25:32 +0200 Subject: [mcstas-users] iFit 1.8 upgrade 3: Phonons/DFT calculation and S(q, w) treatment [importers fix] Message-ID: <5717915C.6050702@ill.fr> An HTML attachment was scrubbed... URL: From vdehghani at phys.usb.ac.ir Sun May 15 08:08:50 2016 From: vdehghani at phys.usb.ac.ir (Vahid Dehghani) Date: Sat, 14 May 2016 18:08:50 -1200 Subject: [mcstas-users] :-) Message-ID: :-) -------------- next part -------------- An HTML attachment was scrubbed... URL: From farhi at ill.fr Tue May 24 10:29:12 2016 From: farhi at ill.fr (Emmanuel FARHI) Date: Tue, 24 May 2016 10:29:12 +0200 Subject: [mcstas-users] Post-Doc Fellowship: Ray tracing for USANS option on SANS instruments Message-ID: <574410D8.6060903@ill.fr> An HTML attachment was scrubbed... URL: