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Diffraction Changes

Powder Diffraction

New features

  • New algorithm AlignAndFocusPowderSlim (VULCAN only) which is meant to replicate the functionality of AlignAndFocusPowderFromFiles, but performs all the work on the events directly from file.

  • Several improvements to PEARLTransfit v1:

    • Perform an intial fit with fixed GaussianFWHM for calibration runs

    • Accounted for covariance in error calculation for effective temperature

    • Added new input parameter RebinInEnergy - if False then the energy bins will be determined from the TOF bins in the input workspace and not the Ediv parameter.

  • A new method named getFittingParameter has been added to Mantid::Geometry::Component class and exposed to python to access fitting parameters from components in instrument definition file

  • Enable user defined sample and container geometry together with the definition of gauge volume to account for the beam size. Implementation made in SNSPowderReduction and mantid.utils.absorptioncorrutils.

Bugfixes

  • Correct binning of output workspace of PDFFourierTransform v2 and correct use of bin edge and bin center in evaluated integral.

  • Handle the special case where runs to merge do not share common columns in HB2AReduce.

  • Several bugs fixed in PEARLTransfit v1:

    • Fixed bug in binning which produced empty bins that caused fits to Ta10 resonance to fail with default Ediv

    • Corrected error propagation for effective and sample temperature

Engineering Diffraction

New features

  • In fitting tab of Engineering Diffraction interface data can now be loaded that is in d-spacing as well as Time-of-flight.

  • New verison of PoldiAutoCorrelation v6 that supports the new detector geometry on POLDI post upgrade (in December 2024). For older POLDI data please use the previous version (PoldiAutoCorrelation v5 by calling the algorithm with keyword argument Version=5).

  • Helper functions in poldi_utils to load POLDI data post detector upgrade (currently ASCII format with no meta-data) and simulate the spectra in a Workspace2D from an input powder spectrum. The functions can be imported in a script like so from plugins.algorithms.poldi_utils import *.

  • Renamed Crop Calibration within the Engineering Diffraction calibration interface to Set Calibration Region of Interest to more accurately reflect its functionality.

  • Renamed Custom CalFile to Custom Grouping File and allowed the provided file to be .xml as well as .`cal. This brings it inline with the current detector grouping IO algorithms, SaveDetectorsGrouping v1 and LoadDetectorsGroupingFile v1.

  • Changed the naming suffix for custom file example_group.xml from _Custom to _Custom_example_group so they don’t get overwritten when custom grouping is changed (also more clear to the user what grouping is being used).

  • Changed the naming suffix for cropped spectrum list: example_list from _Cropped to _Cropped_example_list so they don’t get overwritten when custom grouping is changed (also more clear to the user what grouping is being used).

  • Added a warning to Focusing for when the vanadium normalisation has been loaded from the ADS

  • #39139 : Type driven refactor of Engineering Diffraction Interface GSAS-II model and centralisation of how GSAS-II call is configured. Refactor removes the need for hard-coded paths in favour of recursively searching for files within a user defined path.

  • New algorithm CreatePoleFigureTableWorkspace v1 which creates a table with the information required to produce a pole figure (a collection of alphas, betas, and intensities), for use in texture analysis.

Bugfixes

  • #38668 : Disable Rietveld from GSAS-II UI Refinement Method combobox options. Add on-hover tooltip to inform users that Rietveld is not currently supported.

  • When Focusing, either within the interface or in a script, you should no longer be able to unknowingly apply an outdated vanadium correction. Previously, when focusing had already been run on a user defined region of interest (Custom or Cropped), the vanadium correction was calculated and saved in the ADS as engggui_curves_Custom or engggui_curves_Cropped. If this ROI was then updated and recalibrated, when focus was run again, it would load the existing engggui_curves from the ADS which would be from the old ROI. Now, the naming of these files should be more unique to the specific ROI, and in the case where a file is loaded from the ADS which may be wrong, a warning is supplied to the user.

  • #39148 : Resolve formatting issue within CEO2.cif causing a loop error when trying to load into Mantid Workbech using LoadCIF.

  • Add <side-by-side-view-location> elements to the detector banks in SNAP_Definition.xml

  • Within AbsorptionCorrection v1 algorithm, when Rasterize is called, it now takes both the Integration Volume Shape and the Sample Shape to calculate L1 paths. Before, it would only take the integration volume and would assume that the paths within this shape are equal to the paths within the sample.

  • #38882 : Fix issue with GSAS-II GSASIIscriptable.py hard-coded path which is invalid for newer version of GSAS-II (versions 5758 and later).

  • Fixed a flaky crash in Fitting tab of Engineering Diffraction interface seen when deleting multiple workspaces in the ADS. This also fixed an issue of clearing the whole plot in the same tab when deleting workspaces in the ADS.

Single Crystal Diffraction

New features

  • Added detectorbin peak shape for the peaks integrated with IntegratePeaks1DProfile integration algorithm.

  • By accessing the detectorbin peak shape, users can now view the detector IDs and the corresponding range in the X dimension associated with each detector for each successfully integrated peak from the algorithm.

Bugfixes

  • Fixed issue with PredictPeaks and the CalculateGoniometerForCW option where the angle range was filtered incorrectly when not using the default goniometer convention.

Release 6.13.0