Releases: CPrescher/Glassure
Releases · CPrescher/Glassure
Glassure 2.3.3
Glassure 2.3.2
New features
- OptimizeConfig now has two modes "iterative" (which is standard Kaplow optimization method) and "fit" using the adhoc method described in Juhás et al. 2013
Glassure 2.3.1
Bugfixes
- fixed an issue with pydantic serialization and deserialization of the Pattern class
Glassure 2.3.0
2.3.0 (2025/12/11)
New features
- added calculate_rdf and calculate_tr functions to the transform module
- added optimize_sq_fit function which uses the adhoc method for which pdfgetx3 is known
- added gaussian t_r function with correct x-weighting factors for estimating coordination numbers
- added support for numpy >= 2.0
Bugfixes
- fixed typing isses in several parts of the codebase
Glassure 2.2.1
Bugfixes
- when optimizing the density, the lorch modififcation function is applied in accordance with the calculation configuration. This means, that it is applied before the chi-square calculation.
Glassure 2.2.0
New features
- added xraylib scattering factor calculator, which can be used as an alternative to the Hajdu and Brown-Hubbell calculators - choose it by setting sf_source to 'xraylib' in the corresponding functions or in the configuration
- optimize_density was reworked and extended. It now supports optimizing the density and background scaling at the same time. The "fr" method was added
and is the default method, since it the method described in Eggert et al. 2002 and other similar following publications.
Bugfixes
- fixed an issue with the integral normalization method (normalize), which caused the normalization factor to be too high for most patterns
- calculate_pdf now also applies the correct r_step and fourier_transform method to the optimize function
- fixed a bug in the extrapolation functions (utility module), which was causing the a double point at min(x) of the extrapolated data (the one from the original data and one from the extrapolation)
Glassure 2.1.0
New features
- calculate_fr now rounds to a power of 2 number of points for padding when doing fft - improving the speed
- calculate_sq_from_fr is now working correctly with using fft
- calculate_sq_from_fr can also inverse apply the modification function
Glassure 2.0.0
New features
- complete rework of the codebase
- removed the GUI from the glassure package
- removed the Ashcroft-Langreth structure factor calculation method - which was not implemented correctly before
- added configurations which contain all the information for a single data analysis
- added more in depth API documentation
- the normalize_fit method now uses the normal equations to solve the least squares problem, which is much faster and more accurate. The output is now a dictionary with the parameters and the normalized pattern. This will break existing code. In case you need the old result and output of the function the normalize_fit_lmfit function can be used.
Glassure 1.4.5
Bugfixes
- fixes an issue which caused glassure not to start with some pyqt6 versions
Glassure 1.4.4
Bugfixes
- subtraction and addition of patterns work now correctly when both have different x values