- fixes an issue which caused glassure not to start with some pyqt6 versions
- subtraction and addition of patterns works now correctly when both have different x values
- fix recursion error due to recent extrapolation gui changes
- not specifically dependent on pyside anymore, glassure should now also work with pyqt6, pyqt5 or pyside2, default is still pyside6
- fix error with s0 auto calculation when using brown hubbell form factors.
- fix python compatibility for 3.9 and 3.10
- the chosen scattering factor source can now be applied per configuration and are not global anymore
- added support for ionic scattering factors when using the brown et al. 2006 scattering factors
- calculations now also work correctly without specifying a background pattern
- added typehints to the core calculation functions
- the normalization method can now be chosen in the GUI - previously only integral was available and now also fitting can be chosen
- the Structure Factor calculation method can be chosen in the GUI - now Faber-Ziman and Ashcroft-Langreth are available
- fft has been set to be default for the Fourier transform in the GUI and a checkbox has been added to also allow the usage of integration method when necessary
- the extrapolation of the S(Q) to zero in the GUI will now calculate the theoretical value for S(Q) at Q=0, using the form factors - the value can also be set manually (e.g. for data with very low compressibility)
- the current configurations can be saved as a json file and loaded later for continuing work on these data, or as documentation for the data processing
- created basic documentation for the core functions, available under (glassure.readthedocs.io)
- consistent naming for patterns - file endings will now always be omitted
- removing a configuration now correctly switches to the correct configuration and updates the parameters in the gui
- renaming configurations is now persistent after removing a configuration
- visibility of configurations is now persistent after removing or freezing a configuration
- float numbers can now be entered with a comma as decimal separator, it will be converted to a dot automatically
- data and background patterns are correctly updated in the plot when switching between configurations
- changed to pyqt 6 which should reduce issues with high dpi screens
- added support for brown et al. 2006 scattering factors (from international tables of crystallography) and hubbell et al.1975 compton scattering intensities