Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Effort-based Versioning.

Unreleased

(no changes yet)

1.1.3 - 2025-11-19

Support for Python 3.10

Changed

  • Add support for Python 3.10

1.1.2 - 2025-11-19

Additional packaging cleanups.

Changed

  • Removed a few more files from the source package that could cause confusion.

  • Removed an unused testing dependency.

1.1.1 - 2025-11-18

Smaller source package (10x size reduction) and dependency simplification.

Changed

  • PyPI Package size reduction by a factor 10. Only essential files are now included in the package.

  • Remove path dependency to facilitate packaging and distribution.

1.1.0 - 2025-11-10

Improved Lorentz model, with a more robust estimate of the exponential correlation time and its uncertainty. Improved examples.

Added

  • Cloud cover example

  • Comparison between STACIE’s diffusion coefficient and a more conventional MSD analysis in the surface diffusion example.

Changed

  • The license of the documentation has been updated to a choice of license (CC-BY-SA-4.0 OR LGPL-3.0-or-later). STACIE’s code is still distributed under a single LGPL-3.0-or-later license.

  • The penalty in the LorentzModel has been improved to exclude and down-weight results from frequency cutoffs with a high relative error of the estimated exponential correlation time. In this regime, the maximum a posteriori estimate of uncertainty is not reliable.

Fixed

  • Several documentation improvements:

    • Clarify how the derivation of block-averaged velocities for diffusion and electrical conductivity, using atomic positions (or dipole vectors) as input.

    • Improve explanation on discarding the DC-component of the spectrum.

    • Add more helpful comments on how to deal with unit conversion.

    • Fixed a typo in the equation of the marginalization weights.

  • Repocard images were added.

  • Dataset metadata improvements.

  • Several other minor issues in documentation and tooling were fixed.

1.0.0 - 2025-06-26

This is the first stable release of STACIE!

Changed

  • Metadata and citation updates

1.0.0rc1 - 2025-06-25

This is the first release candidate of STACIE, with a final release expected very soon. The main remaining issues are related to (back)linking of external resources in the documentation and README files.