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 as well as PEP 440.

Working towards a Version 1.0.0 release, the author interprets the terms below as follows:

pre-alpha status: Working code, but every aspect of the project is in flux, including API and documentation.
alpha status: The "broad strokes" of an API are in place. Code testing and optimization, API adjustments, addition of new features and tests, and creating packaging requirements will be ongoing.
beta status: All anticipated Version 1.0.0 features are implemented and documented. However, breaking changes to the API are still possible. The package can be pip-installed.
release candidate status: No further changes to the API are expected before the next release.
Version 1.0.0 release: API is stable. The package is available on PyPI (and perhaps conda).

0.6.0 - 2023-02-16 (beta release)

Changed

Python 3.6 reached its End of Life, and is no longer supported.
Requirement for the sparse library is now<=v0.10.0 or >=0.13.0. The library maintainers introduced bugs in sparse 0.11 that broke nmrsim, but they were fixed in 0.13.

Added

nmrsim.plt: the plot functions have the optional boolean argument hidden. The default hidden=False retains previous behavior, where a plot is displayed when possible. When hidden=True, the .show() method is not executed, and the plot is not displayed. The main use for this is to allow automated tests to run in CI without hanging.

0.5.2 - 2021-07-21 (beta release)

Changed

Requirement for the sparse library capped at v0.10.0. Version 0.11.0+ results in numba errors. See sparse issue #499.

0.5.1 - 2020-05-10 (beta release)

Fixed

unneccessary print statements removed rom qm.py (Issue #5)

0.5.0 - 2020-03-29 (beta release)

Changed

add_lorentzians moved from nmr.plt to nmr.math. Besides being more appropriate here, it fixes a problem where importing from nmrsim.plt also requires importing from matplotlib/Tkinter. Some environments (some Unix systems; BeeWare's Briefcase packaging tool) do not have Tkinter available.
nmrsim.plt will substitute the matplotlib "Agg" backend for "TkAgg" if tkinter is not found on the users system, and print a warning message that plots will not be visible.

0.4.0 - 2020-02-22 (beta release)

Changed

nmrsim.qm now uses importlib.resources.path to find the nmrsim/bin folder, instead of relying on the use of __file__. For users, this means that if your application uses nmrsim as a dependency, and you want to freeze the application (e.g. with PyInstaller or PyOxidizer), the frozen app should now find the bin folder and contents.

Fixed

Documentation errors (Issues #2, #3, #4)

0.3.0 - 2019-11-08 (beta release)

Added

nmrsim.Multiplet:
- w attribute added (peak width at half height).
nmrsim.SpinSystem:
- w attribute added (peak width at half height).
nmrsim.Spectrum:
- In-place addition modifies the Spectrum object in-place.
- vmin and vmax attributes added, to set spectral width.
- default_limits method added, to reset spectral width to default.
- lineshape() method added, to return lineshape data for the spectrum.

Changed

nmrsim.firstorder.multiplet now returns a sorted peaklist.

Fixed

nmrsim.Spectum:
- Addition of Spectrum objects is commutative, and returns a new Spectrum object.

0.2.1 - 2019-07-26 (alpha release)

Binaries for accelerating qm calculations packaged in distribution.

0.2.0 - 2019-07-25 (alpha release)

Radical revisions (including a renaming of the project from "nmrtools" to "nmrsim") and migration to the sametz/nmrsim repo on GitHub). Includes:

New API
Faster second-order calculations using sparse matrices and cached partial solutions
High-level class-based API for convenient simulation and plotting of NMR spectra and components
Jupyter notebooks demonstrating key API features and mathematical underpinnings

0.1.0 - 2018-08-07 (pre-alpha release)

Initial Commit