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McStas/McXtrace v3.9.0

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@willend willend released this 04 Oct 17:12
· 20 commits to main since this release
v3.9.0
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Changes in McStas/McXtrace 3.9.0

Covers everything since the previous "announced" release, 3.8.4.

Highlights

  • MPI is now enabled by default when compiling instruments. Multi-core runs work out of the box, and a long-standing hang in MPI runs with empty event lists is fixed. By @willend.
  • NCrystal everywhere: NCrystal materials can now be used in Union, and PowderN / Single_crystal accept multiphase and single-crystal NCrystal materials. New components: Union_NCrystal_material and NCrystal_filter. By @tkittel and @mads-bertelsen-agentic.
  • Union framework simplified: Union_init and Union_stop are no longer needed in your instruments, the framework is now self-contained (@mads-bertelsen-agentic and @g5t). Also new: Union_abs_logger_nD_scintillator (@MilanKlausz, with @tkittel).
  • MCViNE sample kernels in McStas: 16 sample kernels from MCViNE (S(Q), S(Q,E), phonon, SANS and more), each available both as a standalone sample component and as a Union process. Contributed by @Fahima-Islam.
  • New Dispersion_relation sample component for phonon or magnon scattering from tabulated (numerical) dispersion relations, tested against Phonon_simple and SpinWave_BCO. By Daniel Lomholt Christensen (@lomholy-agentic) and Kim Lefmann.
  • Full component settings in NeXus output: in NeXus output mode, every component variable is now embedded in the output file with its actual runtime setting, so each simulation fully documents how its components were configured. By @willend, with related fixes by @tkittel.
  • Much faster mcdisplay-webgl: the 3D instrument viewer no longer depends on Vite/npm and now starts up much faster. By @willend.
  • Models of NeXT, the ILL neutron + X-ray imaging instrument, in both packages: ILL_H521_NeXT (neutron branch) in McStas and ILL_NeXT_Xray (X-ray branch) in McXtrace. Both were "vibe-coded" by @willend with Claude, starting from the instrument's webpage and the existing ILL information in McStas.
  • New SOLEIL beamlines for McXtrace: SIRIUS, SAMBA and PUMA, plus fixes to CRISTAL. By @farhi, with PUMA written by Uxue Saez Fernandez.
  • Another big documentation round: refreshed manuals, new Union chapters, web versions of the manuals, and updated documentation for every component and instrument. By @willend, AI-assisted.

What's Changed

Common to McStas and McXtrace

Documentation

  • Full manual refresh against the current component code and tool documentation, plus installation instructions updated for 3.9.0, by @willend (branch manual-refresh-before-release, PR pending)
  • Further manual refreshes and AI-assisted corrections by @willend in #2661, #2735, #2736
  • New web (HTML) versions of the manuals by @willend in #2670
  • New Union chapters in both the McStas and McXtrace manuals by @willend in #2675
  • Component and instrument headers reviewed: missing parameter descriptions and units filled in by @willend in #2747
  • Updated instrument README files by @willend in #2702, #2733
  • Elliptic guide component header fixed by @ebknudsen in #2719
  • As in 3.8, this documentation work was AI-assisted and reviewed by @willend. Please report any errors you spot via a GitHub issue.

Running simulations (mcrun/mxrun, mcgui/mxgui)

  • Instruments are now compiled with MPI enabled by default by @willend in #2669, with follow-up fixes in #2671 and #2672 (conda installations)
  • Fixed MPI runs hanging when a process ended up with no events by @willend in #2726
  • Only values made of numbers are treated as scan ranges, so text parameters containing : are no longer mistaken for scans, by @tkittel in #2722
  • --yes now keeps parameter values given on the command line by @willend in #2723
  • mcgui/mxgui now warns clearly if the code editor component (qscintilla2) is missing by @willend in #2699

Visualisation and plotting

mcdoc/mxdoc

  • mcdoc PowderN.comp (and other unique matches) now opens the component directly by @willend in #2663
  • Search-result output now appears in the right place by @willend in #2659
  • Parameter descriptions spanning several lines are now supported by @willend in #2746
  • Cleaner generated component headers by @willend in #2662

Testing (mctest)

  • New --noplots option by @tkittel in #2734
  • Instruments with %Example lines without parameters are now supported by @tkittel in #2708
  • More reliable detection of compilation, runtime and plotting failures by @tkittel in #2706

Python instruments (mcstas-pygen)

  • New --instrument-name option, and %Example lines are turned into tests, by @tkittel in #2707
  • Search functionality by @tkittel in #2718
  • Fixed handling of expressions in generated Python code by @tkittel in #2730

Simulation output and code generation

  • In NeXus output mode, all component variables are now embedded in the output file together with their actual runtime setting (the value after initialisation), so you can always see exactly how each component was configured, by @willend in #2724
  • Parameter expressions are now stored correctly in NeXus files by @tkittel in #2729
  • C character literals in parameter expressions are handled correctly by @tkittel in #2732

GPU / OpenACC

Installation, platforms and packaging

  • macOS: no more unnecessary Rosetta prompts on Apple Silicon by @willend in #2700, #2704, #2705
  • macOS: workaround for OpenMPI 5 issues by @willend in #2728
  • macOS: ${SDKROOT} is respected if set by @willend in #2656
  • Minimum CMake version raised from 3.17 to 3.19 by @g5t in #2668
  • External contributions (such as mcstas-chopper-lib) reorganised by @g5t in #2666, with chopper-lib updates v4.2.1 and v4.2.2 in #2695, #2710
  • Removed obsolete files and the separate test-config packages by @willend in #2673, #2674
  • Code style and minor fixes by @ebknudsen in #2681 and @willend in #2731
  • For contributors: new AGENTS.md guide for AI coding agents by @willend in #2738, and smarter CI that only runs tests when component code actually changes, in #2747

McStas only

NCrystal

  • New Union_NCrystal_material component: NCrystal materials for Union, by @mads-bertelsen-agentic in #2698
  • PowderN and Single_crystal support multiphase and single-crystal NCrystal materials by @tkittel in #2715
  • NCrystal data files are also found next to your instrument file (localdata/) by @tkittel in #2714
  • New NCrystal_filter component: a fast, GPU-friendly filter or window (box or cylinder) of any NCrystal material that only attenuates the beam, by @tkittel in #2727

Union

  • Union_init and Union_stop are no longer required by @mads-bertelsen-agentic in #2655
  • Union is now self-contained by @g5t in #2712
  • MCViNE sample kernels as Union processes by @Fahima-Islam in #2716 (standalone versions listed under MCViNE samples below):
    • MCViNE_SQ_process, MCViNE_SvQ_process, MCViNE_SQE_process
    • MCViNE_E_Q_process, MCViNE_E_vQ_process, MCViNE_Broadened_E_Q_process, MCViNE_LorentzianBroadened_E_Q_process
    • MCViNE_ConstantQE_process, MCViNE_ConstantvQE_process, MCViNE_ConstantEnergyTransfer_process
    • MCViNE_Phonon_CoherentInelastic_PolyXtal_process, MCViNE_Phonon_CoherentInelastic_SingleXtal_process, MCViNE_Phonon_IncoherentElastic_process, MCViNE_Phonon_IncoherentInelastic_process
    • MCViNE_DGSSXRes_process, MCViNE_SANS2D_ongrid_process
  • New Union_abs_logger_nD_scintillator component with test instrument by @MilanKlausz in #2687, with a flexible data location option (table_dir) by @tkittel in #2720
  • union_history.dat is now saved in the output directory by @NoeB in #2697

MCViNE samples

  • 16 sample kernels from MCViNE, now available as standalone McStas sample components, by @Fahima-Islam in #2716:
    • MCViNE_SQ, MCViNE_SvQ, MCViNE_SQE
    • MCViNE_E_Q, MCViNE_E_vQ, MCViNE_Broadened_E_Q, MCViNE_LorentzianBroadened_E_Q
    • MCViNE_ConstantQE, MCViNE_ConstantvQE, MCViNE_ConstantEnergyTransfer
    • MCViNE_Phonon_CoherentInelastic_PolyXtal, MCViNE_Phonon_CoherentInelastic_SingleXtal, MCViNE_Phonon_IncoherentElastic, MCViNE_Phonon_IncoherentInelastic
    • MCViNE_DGSSXRes, MCViNE_SANS2D_ongrid

Components and instruments

McXtrace only

  • New ILL_NeXT_Xray model of the X-ray branch of the NeXT imaging instrument at the ILL, AI-assisted (Claude), by @willend in #2703, #2711
  • New instruments: SOLEIL SIRIUS by @farhi in #2685, #2744 and SOLEIL SAMBA in #2743
  • New SOLEIL_PUMA instrument: the PUMA hard X-ray beamline for heritage science (XRF, XANES, XRD and XEOL, 4–22 keV), written by Uxue Saez Fernandez and added by @farhi in #2741
  • SOLEIL CRISTAL compiles again (corrected undulator parameters) by @farhi in #2688
  • SOLEIL instruments prepared for inclusion in a full storage-ring model by @farhi in #2739

New Contributors

Full Changelog: v3.8.4...v3.9.0

Contributors

ebknudsen, farhi, and 10 other contributors
Assets 2
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