v1.3.0

1.3.0 (2025-07-21)

This is a feature release with major improvements and bugfixes (> 40 commits), while still preserving mostly backward compatibility.
One potential incompatibility is the file format of saved rocking scans, which had to be changed for more efficient saving of the data (see the Changed section).

• Simplisitic rocking scan integration feature is now available. Conventional rocking scans ($\phi$- or $\omega$-scans) and reflectivity rocking scans are supported.

  • New tab in main GUI called Rocking scan integrate:

    • Select rocking scan in database, which was previously ROI integrated, right click and select show as rocking scan to display the data in the new tab.
    • 1D ROIs can be added in the Modify ROIs area. These are set relative to the calculated position of the reflection. They are shown in the graph as vertical lines.
    • ROI positons can be modified by drag+drop. ROIs which are selected as anchor are fixed when using the Fit between anchors feature.
    • Fit between anchors linearly interpolates between ROI anchor positions
    • Lorentz and footprint corections can be applied.
    • Saving/Loading of ROI locations

  This process is very manual at the moment, but will be improved in the future.

• Image integration is now thread-parallel and jit compiled while releasing the gil in numba nopython nogil mode, leading to a speedup of up to 10x (depending on available thread count).

• Refactored CTR calculation code, which is now split internally into the following modules:

  • CTRcalc: Main entry point for the CTR calculation, the end user should only use this top level API. API should be completely backward compatible.

    • CTRutil: reading of constants (form factors etc.), Fit functionality such as FitMixins, Parameter class, ...
    • CTRuc: fundamental structure factor calculation of simple unit cells and water models
    • CTRfilm: Code to construct coherent thin films on a substrate. Includes interfacial models such as Skellam interfacial roughness

Thanks to Finn for the rocking extraction script, changing the default scan name, fixing the reflections view bug and the maintenance of the ID31 backend.

Full Changelog with a list of all changes can be found here: Changelog

List of differences: 1.2.0...1.3.0