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Change Log

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 minimal app suitable for educational use and not requiring execution from the command line interface.

0.5.0 - 2017-04-18 (beta)

Added

  • Simulation for two coupled spin-1/2 nuclei undergoing two-site exchange (two doublets or AB quartet at the slow-exchange limit)
  • Theory section for new model in documentation
  • Button toolbar on GUI for selecting the model
  • Tests and necessary test data for the new simulation and GUI features

Removed

  • Unused file context.py in tests folder

0.4.0 - 2017-04-04 (alpha)

Added

  • Specific versions for the dependencies in requirements.txt
  • Instructions on installing the software as stand-alone apps and as executable python code.
  • Tox tests
  • toxlog.txt is a diary of steps that were required to get tox tests to work.

Removed

  • setup.py -- this app should not be "pip installed" like a library.
  • mock.py no longer required for GUI testing. References to it removed from test_main.py.

0.3.0 - 2017-04-04 (alpha)

Added

  • Stand-alone executable files (no Python required) included for Windows and Mac OS X
  • Documentation implemented with Sphinx. Link to Sphinx-generated documentation (PDF) added to README.rst.
  • Screenshots added to documentation and README.rst.
  • freezelog.txt is a diary of the steps that were required to get PyInstaller to work.

Changed

  • GUI appearance and widget labels
  • Acceleration added to numerical entries' increment/decrement functionality

0.2.0 - 2017-03-29 (alpha release)

Added

  • Functional tests for all core files (main.py, dnmrmath.py, dnmrplot.py). Output for dnmrmath/dnmrplot were compared to simulations from the chemical literature, and output from Hans Reich's WINDNMR program, and then saved as tests/testdata.py. Test suites will refer to this file, or future equivalents, to test the current application's output vs. accepted results.
  • A mock.py file was added for use with functional tests. This file should be functionally equivalent to main.py, and is scheduled for deletion prior to Version 1.0.0.

Changed

  • The main app, main.py, was moved to the top level of the pydnmr directory. Required modules dnmrmath and dnmrplot remain in the pydnmr/pydnmr subdirectory. Tests and test-related files were moved to the pydnmr/tests directory.
  • Linewidths Wa and Wb have a minimum value of 0.01 set in the GUI to prevent divide-by-zero errors (this same limitation for k was already implemented in the pre-alpha).
  • The method used to calculate the lineshape was changed (to dnmrmath.d2s_func), which should provide a modest speed boost (rigorous testing and of alternative math methods and speed optimization is still required).

Bug Fixes

  • The frequencies do not have to be in a particular order to produce an accurate plot, or to set the width of the spectral window. Previously, Va had to be greater than Vb.
  • A potential bug with the currently preferred calculation method in dnmrmath (d2s_func) was squashed before it could cause problems.

0.1.0 - 2017-03-23 (pre-alpha release)

Initial Commit