|
1 | | -## 2.0.0 (2025/07/09) |
| 1 | +## 2.0.0 (2025/07/10) |
2 | 2 |
|
3 | 3 | ### New features |
| 4 | + |
4 | 5 | - complete rework of the codebase |
5 | 6 | - removed the GUI from the glassure package |
6 | 7 | - removed the Ashcroft-Langreth structure factor calculation method - which was not implemented correctly before |
7 | 8 | - added configurations which contain all the information for a single data analysis |
8 | 9 | - added more in depth API documentation |
| 10 | +- 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. |
9 | 11 |
|
10 | 12 | ## 1.4.5 (2023/06/20) |
11 | 13 |
|
12 | 14 | ### Bugfixes |
| 15 | + |
13 | 16 | - fixes an issue which caused glassure not to start with some pyqt6 versions |
14 | 17 |
|
15 | 18 | ## 1.4.4 (2023/11/14) |
16 | 19 |
|
17 | 20 | ### Bugfixes |
| 21 | + |
18 | 22 | - subtraction and addition of patterns works now correctly when both have different x values |
19 | 23 |
|
20 | 24 | ## 1.4.3 (2023/11/02) |
21 | 25 |
|
22 | 26 | ### Bugfixes |
| 27 | + |
23 | 28 | - fix recursion error due to recent extrapolation gui changes |
24 | 29 |
|
25 | 30 | ## 1.4.2 (2023/10/31) |
26 | 31 |
|
27 | 32 | ### Bug fixes: |
| 33 | + |
28 | 34 | - not specifically dependent on pyside anymore, glassure should now also work with pyqt6, pyqt5 or pyside2, default |
29 | 35 | is still pyside6 |
30 | 36 |
|
31 | 37 | ## 1.4.1 (2023/10/27) |
32 | 38 |
|
33 | 39 | ### Bug fixes: |
| 40 | + |
34 | 41 | - fix error with s0 auto calculation when using brown hubbell form factors. |
35 | | -- fix python compatibility for 3.9 and 3.10 |
| 42 | +- fix python compatibility for 3.9 and 3.10 |
36 | 43 |
|
37 | 44 | ## 1.4.0 (2023/09/03) |
38 | 45 |
|
39 | 46 | ### New features: |
| 47 | + |
40 | 48 | - the chosen scattering factor source can now be applied per configuration and are not global anymore |
41 | 49 | - added support for ionic scattering factors when using the brown et al. 2006 scattering factors |
42 | 50 | - calculations now also work correctly without specifying a background pattern |
|
53 | 61 | documentation for the data processing |
54 | 62 | - created basic documentation for the core functions, available under (glassure.readthedocs.io) |
55 | 63 |
|
56 | | - |
57 | 64 | ### Bug fixes: |
| 65 | + |
58 | 66 | - consistent naming for patterns - file endings will now always be omitted |
59 | 67 | - removing a configuration now correctly switches to the correct configuration and updates the parameters in the gui |
60 | 68 | - renaming configurations is now persistent after removing a configuration |
|
65 | 73 | ## 1.3.0 (2023/04/26) |
66 | 74 |
|
67 | 75 | ### New features: |
| 76 | + |
68 | 77 | - changed to pyqt 6 which should reduce issues with high dpi screens |
69 | | -- added support for brown et al. 2006 scattering factors (from international tables of crystallography) and hubbell et |
| 78 | +- added support for brown et al. 2006 scattering factors (from international tables of crystallography) and hubbell et |
70 | 79 | al.1975 compton scattering intensities |
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