Changelog

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 Semantic Versioning.

Unreleased#

Changed#

  • Complete rewrite of aimmd.distributed.CommittorSimulation, update and improve corresponding example notebook.

0.9.3 - 2025-08-03#

Added#

  • Add examples installation target to make install of everything needed for the example notebooks more convenient.

  • Add documentation build with sphinx, myst-nb, and the spinx-book-theme. Also hosted on read the docs.

  • Add pylint configuration and github workflow.

Changed#

  • Reorganize example notebooks. Host large input files used in examples on figshare, download them in the examples only if needed. Document example notebooks with readme files and add them to the documentation.

0.9.2 - 2025-07-29#

Added#

  • Add CHANGELOG.md file

Changed#

  • symmetry function compilation with cython now uses the correct types for mdtraj >= v1.11, require mdtraj >= v1.11 for installation.

  • update aimmd.distributed (and the aimmd.Storage) to the new (v0.4.1) asyncmd

  • aimmd.distributed.committors: Remove hardcoded TRR trajectory type for output trajectories and instead use the same output file type as the engine.

0.9.1dev2 - 2025-02-06#

Added#

  • Shooting Point selectors in aimmd.distributed.spselectors now support uniform selection along the committor and the log-committor. In addition users can supply their own weight functions for the SP selection.

  • Vastly expanded docstrings for aimmd.distributed.spselectors

Changed#

  • Improved progress printing for TPS simulations in aimmd.distributed

  • Updated jupyter example notebooks for TPS simulations with aimmd.distributed

Fixed#

  • Ensure the correct training feedback for model when reinitializing a TPS simulation in aimmd.distributed

0.9.1dev1 - 2025-01-21#

Added#

  • First release on PyPi

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