Tumbling correction

SLEEPY 1.1.1 is a minor update to version 1.1.0:

We correct the "tumbling" function in sl.Tools. The tumbling function evaluates proximity of orientations in a powder average by taking the sum of squared arc lengths of vectors starting on the x,y, and z axes between pairs of orientations. This value is used to scale the rate of exchange between orientations (see eq. 17 in paper, https://doi.org/10.1038/s41467-025-65091-6).

In version 1.1.0 (and prior versions), the arc length between the x and y vectors was inadvertently set to zero (Thanks to Wanli Zhang for the bug report). This should not impact simulations where alpha tumbling is not included, but may otherwise induce minor changes. If you observe major changes in a simulation, I would be happy if it could be reported (albert.smith-penzel@uni-leipzig.de).

1.1.0: Version 1.1 updates

Version 1.1.0 adds the second order quadrupolar coupling in the rotating frame. Second order Quadrupolar broadening was previously only obtained in the lab frame.

We also edit the behavior of Fourier transform axes plotted in units of Hz. Previously, a nucleus with negative gyromagnetic ratio's Hz axis would run in the opposite direction as its ppm axis. This is no longer the case, set to be more consistent with SIMPSON behavior.

SLEEPY now provides version_info (sleepy.version_info) internally.

These updates were already in the 1.0.2 release, but we did a little research into version numbering and decided this should more appropriately be version 1.1.0. We also fixed a couple bugs present in the printing of version info on startup.

SLEEPY 1.0.2: Quadrupole updates

Version 1.0.2 adds the second order quadrupolar coupling in the rotating frame. Second order Quadrupolar broadening was previously only obtained in the lab frame.

We also edit the behavior of Fourier transform axes plotted in units of Hz. Previously, a nucleus with negative gyromagnetic ratio's Hz axis would run in the opposite direction as its ppm axis. This is no longer the case, set to be more consistent with SIMPSON behavior.

SLEEPY now provides version_info (sleepy.version_info) internally.

SLEEPY minor updates

Corrects an error where sequence/rotor period alignment fails for sequences longer than the rotor period

SLEEPY: A comprehensive Python module for simulating motional effects in Nuclear Magnetic Resonance

Release for publication in Nature Communications

Version 0.1.5

Corrections of minor bugs prior to paper resubmission.

Post-Review release

This release improves tumbling models, and deals with a number of issues arising from parallelization and memory sharing. A few other minor corrections: plotting decorator function is updated to preserve access to the help menus, the 'grid' powder average's behavior is corrected, and various parameter updates in response to adjusting powder averages, tumbling models, etc are additionally added. Multiprocess replaces multiprocessing as the default parallelization module.

0.1.1

Minor additional updates prior to review

Reviewer release

This release of SLEEPY is intended to permanently archive SLEEPY on Zenodo for access by reviewers (version 0.1.0). A publication release will follow after reviewer concerns are addressed (version 1.0.0).