Changelog

Date:

2026-03-13

1 Changelog

All notable changes to NEB Orchestrator are documented in this file.

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

2 [Unreleased]

2.1 Added

  • Initial workflow structure with modular Snakemake rules

  • PET-MAD/uPET model retrieval from HuggingFace

  • IRA alignment for endpoint preparation

  • CI-NEB optimization with energy-weighted springs

  • MMF refinement at climbing image

  • 1D and 2D visualization with rgpycrumbs

  • Example HCN isomerization system

  • GitHub Actions CI/CD workflows

  • Sphinx documentation with Shibuya theme

2.2 Changed

  • None yet

2.3 Deprecated

  • None yet

2.4 Removed

  • None yet

2.5 Fixed

  • None yet

2.6 Security

  • None yet

3 [0.1.0] - 2026-03-13

3.1 Added

  • Initial release

  • Core workflow orchestration

  • Seven modular rule files

  • Six conda environment specifications

  • Comprehensive configuration with defaults

  • Tutorial documentation (Diataxis structure)

  • Reference documentation

  • Example system (HCN isomerization)

4 Version History

Version

Date

Description

0.1.0

2026-03-13

Initial release

5 Upcoming Features (Roadmap)

5.1 Planned for v0.2.0

  • DFT single-point validation step

  • Multiple model ensemble support

  • Descriptor-based extrapolation detection

  • Additional example systems

  • Performance benchmarks

5.2 Under Consideration

  • QM/MM support for enzymatic systems

  • Surface reaction templates

  • Automated parameter tuning

  • MLflow experiment tracking integration

  • Real-time workflow monitoring dashboard

6 Migration Guide

6.1 From v0.1.0 to v0.2.0 (Planned)

No breaking changes expected. New features will be additive.

7 Contributors