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Framework Changes¶

Removals¶

• Both RemoteAlgorithms and RemoteJobManagers subpackages have been removed due to lack of use since v3.7.

Algorithms¶

New Features¶

• Introduced a naming convention for algorithms, and deprecated aliases as the preferred method for renaming a C++ or Python algorithms.
• Enabled deprecation of Python algorithms; instructions on how to deprecate a C++ or Python algorithm are available in the developer documentation.
• Improvement for the Liquids Reflectometer at SNS. Added functionality to the LRReflectivityOutput algorithm to automatically compute the Q resolution from the data. An option has been added to the LRAutoReduction algorithm to switch this feature on and off.
• Added a Power Law function to General Fit Functions.

Improvements¶

• A relative error option, ToleranceRelErr, is now enabled for peak table workspaces in CompareWorkspaces.
• Added the option SetErrors to CreateSimulationWorkspace algorithm to set bin errors.
• The option ImportanceSampling has been added to DiscusMultipleScatteringCorrection so that it handles spikes in the structure factor S(Q) better.
• Added the parameter MaxScatterPtAttempts to DiscusMultipleScatteringCorrection to control number of attempts to generate initial scatter point.
• GenerateLogbook now allows to perform binary operations even when certain entries do not exist, e.g. to create a string with all polarisation orientations contained in a collection of data files.
• Event nexuses produced at ILL can now be loaded using LoadEventNexus.
• Rebin now has an option UseReverseLogarithmic for binning with reverse logarithmic and inverse power bins.
• SaveAscii and SaveCanSAS1D have a new property OneSpectrumPerFile, controlling whether or not to save each spectrum in an individual file or all the spectra into a single file.
• SetSample can now load sample environment XML files from any directory using SetSample(ws, Environment={'Name': 'NameOfXMLFile', 'Path':'/path/to/file/'}).
• SetSampleFromLogs will now fail if the resulting sample shape has a volume of 0.

Bugfixes¶

• Fixed a bug with CalculatePlaczek algorithm for computing Placzek correction factors that fixed the previously implemented formula for transforming k to e, and the summation for second order Placezek corrections.
• ConvertAxesToRealSpace no longer crashes Mantid if using an invalid file.
• Calculation of log binning factor in DiffractionFocussing adjusted to remove a small discrepancy between total x range before/after rebinning.
• Fixed a bug in DiscusMultipleScatteringCorrection where the calculation aborts with an exception due to a floating point rounding error when the track segment is close to vertical. Also fixed bug in calculation of track direction after scatter if pre-scatter track was pointing exactly down - sign of z component of new direction was incorrect.
• Fixed a bug in Integration when using UsePartialBinsOption with integration limits that are either equal or close together.
• The Load algorithm now reports the correct history.
• Fixed a bug in LoadAndMerge where LoaderVersion choice was previously ignored.
• Fixed a bug in LoadEventNexus in checking valid event ID’s and to make sure to always exclude data in error and unmapped banks.
• Fixed a bug in MonteCarloAbsorption. If the algorithm was run with the Sparse Workspace feature enabled on a workspace containing spectra that didn’t have any detectors, it failed with an error.
• Fixed a bug in Integration when using it with a RebinnedOutput workspace (e.g from SofQWNormalisedPolygon) where the output was not correctly normalised.
• Fixed a bug in SaveNexus - ragged workspace x-values are now saved correctly when workspace indices are supplied.

Documentation¶

Improvements¶

• The source links at the bottom of each algorithm page no longer include the last-modified date. The dates were misleading in most cases as no meaningful changes to the algorithm had actually occurred and could be something as simple as formatting changes. Moving forward, each algorithm will now document any significant changes of behaviour across versions in a dedicated section within its own page.

Fit Functions¶

New Features¶

• Fixed a bug in UserFunction where the view would not be updated with the parameters in the formula entered.

Fitting¶

Bugfixes¶

• The errors/confidence-bounds on a fitted curve are determined using the covariance matrix without scaling (since v6.0 the matrix was scaled by the reduced chi-squared). This change makes them consistent with the errors on the best fit parameters.

Geometry¶

Bugfixes¶

• Fixed an issue in CSGObject such that the intercept type is no longer tied to an arbitrary value that make Track returns unstable results.

Python¶

New features¶

• isGroup can now be used to determine if a workspace/table workspace is a grouped workspace object.
• createChildAlgorithm now accepts property keyword arguments to set the child algorithm’s properties during creation:
• Existing arguments, such as version, start and end progress etc. are unaffected by this change.
• E.g. createChildAlgorithm("CreateSampleWorkspace", version=1, XUnit="Wavelength").
• The package on Windows now includes the euphonic package for calculating phonon bandstructures.

Release 6.3.0