LiquidDiffract v1.2.4

Major Changes

• Compute χ² Map Toolbox
  This new toolbox allows the user to compute a map of χ² from the data and two chosen parameters.
  Options are:

  • ρ
  • b (background scaling factor)
  • r_min
  • No. iterations

  Options for setting parameter, normalising χ², and plotting the data are provided.
  Computed data can be saved or the plot directly exported as an image.

• Optional corrections for self-shielding attenuation factor
  Optional corrections for self-shielding presuming a slab-type geometry can be made in the Background Subtraction tab. More complex geometries (e.g. cylindrical, including a container, etc.) may be added if there is demand.

• Support for Qt 6 via qtpy
  This gives support for all major Qt bindings (PyQt5, PyQt6, PySide2 and PySide6). PyQt6 preferred over PySide6.

Minor Changes

• Option to plot self-scattering/compton scattering to compare against I(Q) in the data/optimisation UI
• Automatic plotting of αI(Q) to compare with f(Q)
• Optional zero-shift corrections in background subtraction tab
• Rebinned I(Q) data is now filled with I(Q_min) at 0 <= Q < Q_min
• Auto rebinning when data and background have different ranges or step sizes
• More robust peak search for finding integration limits in structural information tab
• Refactored form factor / average scattering functions for memory efficiency and speed.
  Creation of large arrays for compositions with many components is now avoided.
• Support for user input of fractional chemical compositions added for Faber-Ziman method. This avoids users having to multiply their formulae to get integer number of atoms. Ashcroft-Langreth structure factors set to only support molecular compositions.
  (fixes issue #1)
• Minor improvements to user interface, including logic, optimisations, and bugfixes
• Minor optimisations to core modules

Bug Fixes

• Removed non-implemented chemical species
• Fixed breaking bug in 2θ to Q conversion toolbox
• Updated usage of code deprecated in dependencies
• Fixed small errors in LiquidDiffract/scripts/
• Fixed rebinning errors when raw data has nans
• Minor bugfixes in core modules

Development Changes

• A changelog
• Unit tests / functional tests for core module.
  run python -m unittest discover ./tests - v
• Unit tests run remotely on push to develop branch via github actions.
  Test matrix of:
  os: [ubuntu-latest, macos-latest, windows-latest]
  python-version: ["3.8", "3.9", "3.10", "3.11", "3.12"]
• Deprecated support for python < 3.8
  Python 3.8 support maintained via importlib_resources. Support will be dropped in next release.