v1.4.0

This is a feature release with lots of additional bug fixes.

• Added a new dialog which automatically calculates the position of the
  Bragg peak, which helps to improve the U matrix the most and adds it
  to the list of reference reflections.
• Added a Bragg peak search, which searches for the center of mass in a
  small section of multiple images. This can be used to quickly find the
  image and position of a Bragg peak. To be used when an estimate of the
  Bragg position is already given (such as with the new Bragg peak
  dialog)
• Auxilliary counters (potential, temperature, ...) are now also
  integrated in all integration functions.
• A static background image can now be subtracted from the detector
  images. This can be used to subtract static sample environment
  scattering such as water or air (beamline background) scattering.
• Multiple scans can be concatenated and treated as a single scan. This
  is done to avoid high-intensity sample positions which would lead to
  damage to the detector (Thanks to Finn!).
• Positions of Bragg reflections can now be integrated as rocking scans.
  This enables fast conventional single crystal X-ray difffraction
  analysis of Bragg reflection structure factor. Strain with respect to
  the reference lattice can be added for epitaxially grown thin films.
• 2D ROI size can now be dynamically adjusted. Currently, the ROI size
  can be corected for
  • Peak size increase due to scattered beam - detector inclination
  • Peak size increase due to the illuminated sample size. Currently,
    the sample is approximated as a cuboid (size to be set in Advanced
    ROI options dialog) and its outlines are projected onto the
    detector.
• The orGUI hdf5 data base can now be compressed using
  hdf5plugin. This compression
  is not visible to the user, but reduces the file size by a factor of
  2x - 3x. Calculation speed loss is possible and depends on the OS,
  available libraries , etc. See Issue
  #16 for an overview.
  Opening compressed data bases with external software requires the user
  to install and import
  hdf5plugin.

Full Changelog: https://github.com/tifuchs/orGUI/blob/260ab5d63d3e3cacbefdbc9f62eb640bb0d80e80/CHANGELOG.md

Compare changes: 1.3.0...v1.4.0

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

1.2.0

Release that adds 3 major improvements:

1. Rocking scan integration is now properly supported with fast
   calculation speed and visulalization of the ROIs
2. Backends can now be loaded as standalone python file. No
   reinstalling of orGUI is required to add new backends.
3. hdf5 file handling has been improved to enable reloading of changed
   hdf5 files

In addition, there are many more smaller improvements and changes. See
the detailed changelog.

Full Changelog: 1.1.2...1.2.0

1.1.2

Bugfix version that fixes a bug that prevents installing orGUI on
certain systems. Full install target advertised on pypi is now
available. More minor bug fixes, see Fixed list.

Full Changelog: 1.1.1...1.1.2

1.1.1

Version that fixes a critical bug in the config file reading when a poni
file is given.

Full Changelog: 1.1.0...1.1.1

1.1.0

This is a release, that reworks the configuration widgets. It is aimed
to correctly show all configuration options in the GUI, which were
previously only available through the config file.

orGUI now also has a proper logo.

• Enable optional loading of atomic coordinates and lattice from
  ASE supported files. These include:
  • Cif files
  • VASP / CONTCAR files
  • many more ... see files supported by
    ASE

Full Changelog: 1.0.1...1.1.0

1.0.1

First release version on PyPi, project availabe under
orGUI. This version aimes to fix some
minor issues from the first release and provides a minimal documentation
in form of a README and a diffractometer image showing the geometry.

Full Changelog: 1.0.0...1.0.1

1.0.0

• First public release on Zenodo with the DOI
  https://doi.org/10.5281/zenodo.12592486.
• Added MIT License
• Merged with datautils
  • Backends
    • datautils.xrayutils.id31_tools ->
      orgui.backend.beamline.id31_tools
    • datautils.xrayutils.P212_tools ->
      orgui.backend.beamline.P212_tools
    • datautils.xrayutils.ID31DiffractLinTilt ->
      orgui.backend.beamline.ID31DiffractLinTilt
    • datautils.xrayutils.fio_reader ->
      orgui.backend.beamline.fio_reader
  • Physics / Diffraction caculations
    • datautils.util -> orgui.datautils.util
    • datautils.xrayutils.unitcells ->
      orgui.datautils.xrayutils.unitcells (and .bul files therein)
    • datautils.xrayutils.test -> orgui.datautils.xrayutils.test (and
      datautils test code therein)
    • datautils.xrayutils.CTRcalc -> orgui.datautils.xrayutils.CTRcalc
    • datautils.xrayutils._CTRcalc_accel ->
      orgui.datautils.xrayutils._CTRcalc_accel
    • datautils.xrayutils.CTRopt -> orgui.datautils.xrayutils.CTRopt
    • datautils.xrayutils.CTRplotutil ->
      orgui.datautils.xrayutils.CTRplotutil
    • datautils.xrayutils.DetectorCalibration ->
      orgui.datautils.xrayutils.DetectorCalibration
    • datautils.xrayutils.element_data ->
      orgui.datautils.xrayutils.element_data
    • datautils.xrayutils.HKLVlieg ->
      orgui.datautils.xrayutils.HKLVlieg
    • datautils.xrayutils.ReciprocalNavigation ->
      orgui.datautils.xrayutils.ReciprocalNavigation
• orGUI is now a standalone package, that has only publicly available
  dependencies.

Full Changelog: 0.9-alpha...1.0.0