From pkwi at fysik.dtu.dk Thu Jul 6 11:14:27 2023 From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=) Date: Thu, 6 Jul 2023 09:14:27 +0000 Subject: [mcxtrace-users] McXtrace v3.2 is released Message-ID: <354EF725-1DB3-4CD4-836B-793BF7421A57@fysik.dtu.dk> McXtrace 3.2 released [06/07/2022]Dear all, The new 3.2 release of McXtrace is now out: McXtrace "next-generation", v. 3.2 is built and ready for download! Download and installation instructions are available via our GitHub INSTALL-doc pages. Selected highligts from the releases are listed below. The full list of changes for both releases is also available at our CHANGES_McXtrace document !!! Please start your migration to 3.x: !!!The earlier McXtrace 1.7.1 was the "finals update" to the 1.x series, sharing a subset of tool features with McXtrace 3.1. The Wiki has a dedicated section on McXtrace 1.x -> McXtrace 3.x conversion that includes: * An overview of differences * A nomenclature list containing short descriptions of new concepts and important keywords in McXtrace 3.x and OpenACC / CUDA code in general. * A document outlining the most importand differences between 1.x and 3.x. * A guide for 1.x -> 3.x instrument conversion. * A guide for 2.x -> 3.x component conversion. - If you are still in trouble, please write us a GitHub issue or an email to mcxtrace-users at mcxtrace.org Release highligts * McXtrace 3.2 is the third official release in the 3.x series, with a modernised code-generator and support for GPU acceleration on NVIDIA cards. * Thanks to all members of the joint McStas-McXtrace team, you guys ROCK! * Fixes of issues from last 3.x release: * A large number of issues from 3.1 were addressed, see the relevant GitHub issues for details * Documentation & guides: * Inline component documentation has been given an overhaul, most component doc pages should now render in a meaningful way * Installation: * As usual, our install docs are available on the McCode GitHub page * The meta-packages for Debian/Ubuntu and Fedora are named e.g. mcxtrace-suite-python-ng 'next generation' for 3.x and mcxtrace-suite-python for the 1.x series packages. * OpenACC GPU (and CPU multicore) acceleration is at the time of release still ONLY supported on Linux systems, as this is the only platform targeted by the NVIDIA HPC package. Versions 20.x-23.x should all work. On Windows 64bit systems, support is expected to arrive "later", but you may run on your GPU via the so-called "Windows Subsystem for Linux" (WSL). macOS is unfortunately not supported by NVIDIA HPC acceleration. * McXtrace 3.2 enables further components and instruments GPU. Effectively all functionality has been ported to 3.x. * Interoperability with other codes: * McXtrace now ships with a "python-aware" code generator for generating "McStasScript" code, example: * mcxtrace-pygen Instrument.instr --> generates Instrument_generated.py * Using 'jupytext' this file may easily be converted to a notebook: * jupytext --to ipynb Instrument_generated.py --> generates Instrument_generated.ipynb * See https://github.com/PaNOSC-ViNYL/McStasScript for more information on McStasScript, that also works for X-rays even though being labed McStas for our "neutron sibling". * Thanks to the work of Jos?? Robledo (FZJ), we now have a better interface to the Small-Angle Scattering models from SASview, aka. SASmodels. Due to the big number of included models that each correspond to a McXtrace component, these are now found in the "sasmodels" folder of your McXtrace installation. * Tools: * mxplot (-pyqtgraph) has received a couple of bugfixes relating to plotting in log-mode. * mxrun has now a number of --optimize options to Optimize beam-line parameters. Specify min,max or min,start,max for parameters to vary. the default optimizer is Powell from SciPy. You may choose the monitor to optimize, or all. Use mxrun -h for more help. * mxgui Run dialogue now allows to Optimize beam-line parameters. Specify min,max or min,start,max for parameters to vary. the default optimizer is Powell from SciPy. You may choose the monitor to optimize, or all. * Components and Instruments: * As mentioned above, SASmodels now come in the form of 94 (!) components in the sasmodels folder. * The Isotropic_Sqw sample by Emmanuel Farhi has received a number of updates. * The Fluorescence sample by Emmanuel Farhi has received a number of updates. * PowderN and Single_crystal may now use material definition from a CIF file, calls the cif2hkl tool behind the scenes, work done by Emmanuel Farhi. * New instrument SOLEIL_CASSIOPEE.instr from Emmanuel Farhi. * Many updates to SOLEIL_ instruments. * Core simulation framework / code-generator: * McXtrace will now issue a warning if you generate GROUPS of a single component, as this may lead to unphysical results. (GROUPS are intended for 2 or more components in an "exclusive-or" setup. * Platforms: * We still support 64bit Windows 10/11 on Intel, all recent 64bit macOS including 13.0 Ventura and later on both Intel and Apple Silicon/M1 processors. Debian-based distros on Intel and Arm, Fedora on Intel. * On macOS and Windows we now bundle a Mambaforge Python with the installation. We hope you will enjoy this new release!!! Greetings and hopes for happy simulating, Emmanuel Farhi & Peter Willendrup (current McXtrace team) Peter Kj?r Willendrup Forskningsingeni?r, Specialkonsulent DTU Physics [image001.gif] Technical University of Denmark [image002.gif] Department of Physics Fysikvej Building 307 DK-2800 Kongens Lyngby Main office at ESS DMSC COBIS, Ole Maal?es vej 3, 2200 K?benhavn N, Denmark 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 pkwi at fysik.dtu.dk Fri Jul 7 18:24:06 2023 From: pkwi at fysik.dtu.dk (=?utf-8?B?UGV0ZXIgS2rDpnIgV2lsbGVuZHJ1cA==?=) Date: Fri, 7 Jul 2023 16:24:06 +0000 Subject: [mcxtrace-users] McXtrace v3.2 is released In-Reply-To: <354EF725-1DB3-4CD4-836B-793BF7421A57@fysik.dtu.dk> References: <354EF725-1DB3-4CD4-836B-793BF7421A57@fysik.dtu.dk> Message-ID: <5814FF08-3F20-4C1F-AE10-389B0027B80D@fysik.dtu.dk> Hello again, Unfortunately a minor annoyance in the new 3.2 release of McXtrace has been found: Many of the component information headers will not render correctly in mxdoc / the html documentation. To fix the problem locally on your machine, please: 1) Replace your McXtrace 3.2 $MCXTRACE/tools/Python/mccodelib/utils.py by the one available on mccode-3 on GitHub at https://raw.githubusercontent.com/McStasMcXtrace/McCode/a51267381588b8c29fd06e89d436a1d0d40341ca/tools/Python/mccodelib/utils.py 2) Run mxdoc -i (with needed admin credentials if needed) The command replaces the html files in $MCXTRACE. A fresh McXtrace release will be spun out later in the summer or early fall. Best and sorry for the inconvenience, Peter Peter Kj?r Willendrup Forskningsingeni?r, Specialkonsulent DTU Physics [image001.gif] Technical University of Denmark [image002.gif] Department of Physics Fysikvej Building 307 DK-2800 Kongens Lyngby Main office at ESS DMSC COBIS, Ole Maal?es vej 3, 2200 K?benhavn N, Denmark Direct +45 2125 4612 Mobil +45 2125 4612 Fax +45 4593 2399 pkwi at fysik.dtu.dk On 6 Jul 2023, at 11.14, Peter Kj?r Willendrup wrote: McXtrace 3.2 released [06/07/2022]Dear all, The new 3.2 release of McXtrace is now out: McXtrace "next-generation", v. 3.2 is built and ready for download! Download and installation instructions are available via our GitHub INSTALL-doc pages. Selected highligts from the releases are listed below. The full list of changes for both releases is also available at our CHANGES_McXtrace document !!! Please start your migration to 3.x: !!!The earlier McXtrace 1.7.1 was the "finals update" to the 1.x series, sharing a subset of tool features with McXtrace 3.1. The Wiki has a dedicated section on McXtrace 1.x -> McXtrace 3.x conversion that includes: * An overview of differences * A nomenclature list containing short descriptions of new concepts and important keywords in McXtrace 3.x and OpenACC / CUDA code in general. * A document outlining the most importand differences between 1.x and 3.x. * A guide for 1.x -> 3.x instrument conversion. * A guide for 2.x -> 3.x component conversion. - If you are still in trouble, please write us a GitHub issue or an email to mcxtrace-users at mcxtrace.org Release highligts * McXtrace 3.2 is the third official release in the 3.x series, with a modernised code-generator and support for GPU acceleration on NVIDIA cards. * Thanks to all members of the joint McStas-McXtrace team, you guys ROCK! * Fixes of issues from last 3.x release: * A large number of issues from 3.1 were addressed, see the relevant GitHub issues for details * Documentation & guides: * Inline component documentation has been given an overhaul, most component doc pages should now render in a meaningful way * Installation: * As usual, our install docs are available on the McCode GitHub page * The meta-packages for Debian/Ubuntu and Fedora are named e.g. mcxtrace-suite-python-ng 'next generation' for 3.x and mcxtrace-suite-python for the 1.x series packages. * OpenACC GPU (and CPU multicore) acceleration is at the time of release still ONLY supported on Linux systems, as this is the only platform targeted by the NVIDIA HPC package. Versions 20.x-23.x should all work. On Windows 64bit systems, support is expected to arrive "later", but you may run on your GPU via the so-called "Windows Subsystem for Linux" (WSL). macOS is unfortunately not supported by NVIDIA HPC acceleration. * McXtrace 3.2 enables further components and instruments GPU. Effectively all functionality has been ported to 3.x. * Interoperability with other codes: * McXtrace now ships with a "python-aware" code generator for generating "McStasScript" code, example: * mcxtrace-pygen Instrument.instr --> generates Instrument_generated.py * Using 'jupytext' this file may easily be converted to a notebook: * jupytext --to ipynb Instrument_generated.py --> generates Instrument_generated.ipynb * See https://github.com/PaNOSC-ViNYL/McStasScript for more information on McStasScript, that also works for X-rays even though being labed McStas for our "neutron sibling". * Thanks to the work of Jos?? Robledo (FZJ), we now have a better interface to the Small-Angle Scattering models from SASview, aka. SASmodels. Due to the big number of included models that each correspond to a McXtrace component, these are now found in the "sasmodels" folder of your McXtrace installation. * Tools: * mxplot (-pyqtgraph) has received a couple of bugfixes relating to plotting in log-mode. * mxrun has now a number of --optimize options to Optimize beam-line parameters. Specify min,max or min,start,max for parameters to vary. the default optimizer is Powell from SciPy. You may choose the monitor to optimize, or all. Use mxrun -h for more help. * mxgui Run dialogue now allows to Optimize beam-line parameters. Specify min,max or min,start,max for parameters to vary. the default optimizer is Powell from SciPy. You may choose the monitor to optimize, or all. * Components and Instruments: * As mentioned above, SASmodels now come in the form of 94 (!) components in the sasmodels folder. * The Isotropic_Sqw sample by Emmanuel Farhi has received a number of updates. * The Fluorescence sample by Emmanuel Farhi has received a number of updates. * PowderN and Single_crystal may now use material definition from a CIF file, calls the cif2hkl tool behind the scenes, work done by Emmanuel Farhi. * New instrument SOLEIL_CASSIOPEE.instr from Emmanuel Farhi. * Many updates to SOLEIL_ instruments. * Core simulation framework / code-generator: * McXtrace will now issue a warning if you generate GROUPS of a single component, as this may lead to unphysical results. (GROUPS are intended for 2 or more components in an "exclusive-or" setup. * Platforms: * We still support 64bit Windows 10/11 on Intel, all recent 64bit macOS including 13.0 Ventura and later on both Intel and Apple Silicon/M1 processors. Debian-based distros on Intel and Arm, Fedora on Intel. * On macOS and Windows we now bundle a Mambaforge Python with the installation. We hope you will enjoy this new release!!! Greetings and hopes for happy simulating, Emmanuel Farhi & Peter Willendrup (current McXtrace team) Peter Kj?r Willendrup Forskningsingeni?r, Specialkonsulent DTU Physics Technical University of Denmark Department of Physics Fysikvej Building 307 DK-2800 Kongens Lyngby Main office at ESS DMSC COBIS, Ole Maal?es vej 3, 2200 K?benhavn N, Denmark 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 sangjun.yoo at thermofisher.com Thu Aug 3 23:57:03 2023 From: sangjun.yoo at thermofisher.com (Yoo, Sangjun) Date: Thu, 3 Aug 2023 21:57:03 +0000 Subject: [mcxtrace-users] Question regarding "lambda" in cif2hkl function Message-ID: Hello, I hope this email finds you well. I have a question regarding the lambda parameter in the cif2hkl function. According to the documentation, it refers to the incoming probe wavelength in Angs. I do wonder what it means. Is it the wavelength of the X-rays that I use in the simulation? What would be a good number for this if I am using a white radiation source? Hope to hear from you soon. Thanks, Sangjun Yoo Scientist - Advanced Technology, Spectroscopy Thermo Fisher Scientific 5225 Verona Road, Bldg4 | Madison, WI 53711 sangjun.yoo at thermofisher.com | thermofisher.com -------------- next part -------------- An HTML attachment was scrubbed... URL: From emmanuel.farhi at synchrotron-soleil.fr Sat Aug 5 22:56:39 2023 From: emmanuel.farhi at synchrotron-soleil.fr (FARHI Emmanuel) Date: Sat, 5 Aug 2023 22:56:39 +0200 (CEST) Subject: [mcxtrace-users] Question regarding "lambda" in cif2hkl function In-Reply-To: References: Message-ID: <879853688.78391976.1691268999776.JavaMail.zimbra@synchrotron-soleil.fr> Hello Sangjun, the lambda parameter defines the minimum d-spacing for the hkl planes. It should be lower than the actual wavelength you use, i.e. the lower bound of your range. Emmanuel. De: "Yoo, Sangjun" ?: "mcxtrace-users" Envoy?: Jeudi 3 Ao?t 2023 23:57:03 Objet: [mcxtrace-users] Question regarding "lambda" in cif2hkl function Hello, I hope this email finds you well. I have a question regarding the lambda parameter in the cif2hkl function. According to the documentation, it refers to the incoming probe wavelength in Angs. I do wonder what it means. Is it the wavelength of the X-rays that I use in the simulation? What would be a good number for this if I am using a white radiation source? Hope to hear from you soon. Thanks, Sangjun Yoo Scientist ? Advanced Technology, Spectroscopy Thermo Fisher Scientific 5225 Verona Road, Bldg4 | Madison, WI 53711 [ mailto:sangjun.yoo at thermofisher.com | sangjun.yoo at thermofisher.com ] | [ https://partage.synchrotron-soleil.fr/public/thermofisher.com | thermofisher.com ] _______________________________________________ mcxtrace-users mailing list mcxtrace-users at mcxtrace.org https://mailman2.mcxtrace.org/mailman/listinfo/mcxtrace-users -------------- next part -------------- An HTML attachment was scrubbed... URL: