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Framework Changes

Algorithms

New features

  • Add support for 1D MDHisto workspace to SaveASCII

  • New algorithm LoadErrorEventsNexus to load events from the bank_error_events bank of a NeXus file

  • Add the ability for CompressEvents v1 to combine events together in a logarithmic increasing size groups.

  • Add ability to specify input workspace order in PolarizationCorrectionWildes algorithm.

  • Abins and Abins2D now support JSON file import. Supported formats are:

    • AbinsData (dump of internal object, intended for development and testing)

    • euphonic.QpointPhononModes (an equivalent set of data dumped from the Euphonic library)

    • euphonic.ForceConstants (force constants which may be manipulated in Euphonic, and will be converted to phonon modes on a q-point mesh when Abins(2D) is run)

    The Euphonic JSON formats are convenient to create with Python scripts, and recommended for users who wish to somehow customise or manipulate their data before using it with Abins(2D).

  • Validation rules added to FindSXPeaks FindSXPeaks algorithm to remove spurious peaks due to noise by allowing user to provide additional arguements as below

  • MinNBinsPerPeak, the Minimum number of bins contributing to a peak in an individual spectrum

  • MinNSpectraPerPeak, MaxNSpectraPerPeak Minimum & Maximum number of spectra contributing to a peak after they are grouped

  • Abins/Abins2D can now import phonopy .yaml data where the force constants are stored in a file named FORCE_CONSTANTS or force_constants.hdf5 in the same directory as the YAML file. This is recommended when using large force constants arrays as the YAML loader can be very slow.

  • Abins and Abins2D algorithms now support frozen atoms in data from GAUSSIAN

    • Similarly to the frozen-atoms (“selective dynamics”) support for VASP outputs, frozen atoms will be disregarded in the calculation of inelastic scattering structure factor.

  • Added a new peak finding strategy named AllPeaksNSigma to FindSXPeaks FindSXPeaks algorithm. Credits to the author of SXD2001 for the idea of using NSigma as a threshold (albeit in SXD2001 the peak finding is done in 3D). Gutmann, M. J. (2005). SXD2001. ISIS Facility, Rutherford Appleton Laboratory, Oxfordshire, England.

  • Re-implemtation of LoadEventNexus when specifying the CompressTolerance. This uses significantly less memory to create fewer events overall. However, the execution time of LoadEventNexus itself is generally longer; workflows that benefit from CompressEvents generally run faster.

Bugfixes

  • Fix doctest strings for GenerateGroupingPowder

  • A performance improvement when using the LoadNexusProcessed algorithm to load a NeXus file has been achieved.

  • Remove unwanted interaction between Abins and Abins2D

    • Abins algorithm sets the value abins.parameters.sampling["bin_width"] while running. This would override the default sampling of Abins2D instruments if set.

    • This would not cause results to be incorrect, but would sample them on a different mesh to the expected one and could limit resolution.

    • The value is now saved and restored after use by Abins; it can still be modified by users who wish to fiddle with the Abins2D behaviour.

  • A performance improvement when using the Load algorithm to load a single file has been achieved.

  • Algorithm DSFinterp, which was deprecated, has been removed

Fit Functions

New features

Bugfixes

  • Updated search box for fitting functions so that function suggestions do not show repeated functions

  • Fit Function DSFinterp1DFit, which deprecated, has been removed

  • CompositeFunction will now throw an exception if getNumberDomains() is called and there is an inconsistent number of domains in any of the member functions.

Data Objects

New features

  • Speedup processing of IDF XML during loading when side-by-side-view-location parameter is not used

Bugfixes

Python

New features

Bugfixes

  • Input validation errors have been corrected for numerical line edits of the Filter Events interface.

  • Fix crash occurring when an incorrect TOF Correction To Sample value is selected for the input workspace. Now error message is displayed instead of crash.

  • Fix bug that allowed the two sliders to cross each other for certain values of the line edits controlling the sliders.

Dependencies

New features

  • Drop support for end-of-life numpy 1.22 and 1.23, and extend support to 1.25 and 1.26.

Bugfixes

MantidWorkbench

See Mantid Workbench Changes. Release 6.10.0