# Changelog
This file captures the project-level highlights from `v0.12.0` onward.
GitHub Releases already exist for each tag, but most release bodies are auto-generated;
the summary below records the substantive work that landed in each release line.
Future releases should append new sections here so this file remains the maintained,
human-written changelog for the repository.
## v0.15.0 - 2026-04-06
### Added
- New `alpha-reaction-dynamics` pipeline for full 3D reaction-path work.
- Climbing-image NEB, IDPP path initialization, IRC tracing, constrained optimization,
electrostatic steering, orbital-guided approach, per-frame properties, and angular sampling.
- Dedicated alpha reaction-dynamics regression tests, including checks for:
- no hardcoded X-axis forcing,
- SMIRKS-driven reactive-site identification,
- reactive atom-pair extraction from bond changes,
- end-to-end SMIRKS integration with the reaction pipeline.
### Documentation
- Added `ROADMAP_REACTION_DYNAMICS_3D.md` to track the 3D reaction-dynamics plan and gaps.
## v0.14.x - 2026-04-04 to 2026-04-05
### Added in v0.14.0
- SMIRKS parsing and reaction-transform support in Rust.
- Python bindings for SMIRKS (`crates/python/src/smirks.rs`).
- WASM reaction bindings (`crates/wasm/src/reaction.rs`).
- Reaction documentation and validation assets:
- `SMIRKS_EXAMPLES.md`
- `SMIRKS_REVIEW.md`
- `SMIRKS_TESTING.md`
- `docs/guide/reaction-backends.md`
- `tests/test_smirks_reactions.rs`
- `tests/integration/test_smirks_reactions.py`
- `scripts/compare_smirks_reactions.py`
- `scripts/compare_reaction_layers.py`
- CIF import/export support for crystallographic workflows.
- AO→MO integral transform and open-shell HF (`UHF`) infrastructure.
- xTB upgrades including Broyden SCC support, D4 dispersion data, and expanded GFN1/GFN2 internals.
- Additional spectroscopy and GPU groundwork, including Hessian and sTDA support modules.
### Follow-up work in v0.14.1-v0.14.4
- Stabilization and polish across SMIRKS, reaction tests, documentation, and CLI/WASM/Python surfaces.
- Maintenance updates in xTB, PM3, CIF, NMR, population analysis, UHF, and reaction benchmark coverage.
## v0.13.0 - 2026-03-28
### Added
- Architecture and export-matrix documentation for alpha/beta surfaces.
- New alpha modules for electrochemical double layers, kinetics, periodic linear algebra,
and render-bridge/GPU integration.
- Expanded CLI, Python, and WASM experimental exports for those alpha modules.
### Updated
- GPU plumbing for MMFF94, PM3, and xTB-related experimental paths.
- Experimental documentation and regression tests for alpha modules.
## v0.12.x - 2026-03-28
### Added and improved across v0.12.0-v0.12.4
- Broader alpha/beta binding coverage in Python and WASM.
- Continued work on:
- CGA conformer and motor utilities,
- GSM string/saddle routines,
- SDR embedding/projection paths,
- CPM, MBH, RandNLA, and Riemannian beta modules,
- DOS and PM3 numerical improvements.
### Release-line focus
- Consolidation and stabilization of experimental alpha/beta APIs before the larger
documentation and reaction-system expansion that followed in `v0.13.0+`.