All notable changes to this project will be documented in this file.
The format is inspired by Keep a Changelog and tries to adhere to Semantic Versioning.
The author interprets the terms below as follows:
- pre-alpha status: the app runs, but there is no formal unit or functional testing.
- alpha status: pre-alpha, plus implementation of unit and functional tests.
- beta status: alpha, plus documentation, implementation of all anticipated Version 1.0.0 features, and installation requirements.
- release candidate status: beta, plus standalone executable(s) for Windows, Mac OS X, and Linux.
- Version 1.0.0 release: a stable application.
- Interface: new look and feel (switched to using Qt/PySide2 instead of tkinter).
- Packaging: switched to using Briefcase by BeeWare to make installers for Mac and Windows.
- (for developers) Adopted a src directory structure for the project.
Source code is now run using
briefcase dev(or, from within src directory,python -m uw_dnmr. - (for developers) Test suite largely rewritten, removing tests for code that is now in the nmrsim library, and using pytest-qt to test the app itself.
- Internal libraries for NMR calculations and plotting have been replaced with the nmrsim library. Calculations, particularly of second-order systems of many nuclei, should now be much faster.
- The frequency x-axis is now reversed, so that frequencies increase to the left (which is the NMR standard).
- The 'Multiplet -> ABX' simulation should now match WINDNMR's output.
- The DNMR AB simulation now initializes with the same rate constant as WinDNMR.
- The tests in tests/model are no longer needed, since the nmrsim library has its own test suite. The contents are retained for possible future use, when controller/view testing is implemented.
- #A/B/C/D in the toolbar for first order calculations now properly initialized with 0 instead of 0.00, and return integers instead of floats (which caused typeerrors with the model calculations).
Initial Commit