eOn 2.8.2

What's Changed

• enh(metatomic): Add uncertainty and use metatomic_torch::Module by @HaoZeke in #270
• chore(rel): prepare for 2.8.2 by @HaoZeke in #271
• chore(282): fixup for builds by @HaoZeke in #272

Full Changelog: v2.8.1...v2.8.2

eOn v2.8.1

What's Changed

• bug(fpe): prevent zero projected forces showing up by @HaoZeke in #255
• bug(logger): NEB outputs have zeros by @HaoZeke in #257
• bug(match): fix bounds by @HaoZeke in #259
• bug(neb): generate neb.dat correctly by @HaoZeke in #261
• chore(mta): update to use torch 2.8 by @HaoZeke in #260
• feat(mtapot): Cleanup with newer metatomic by @HaoZeke in #262
• enh(neb): minimize endpoints for initial path NEBs by @HaoZeke in #263
• rel(2.8.1): setup documentation and update docs by @HaoZeke in #264
• chore(vesin): update bundled vesin by @HaoZeke in #266

Full Changelog: v2.8.0...v2.8.1

eOn v2.8.0

Release notes

[2.8.0] - 2025-09-04

This is a landmark release for EON, the first in over a decade.
The entire framework has been modernized to be more powerful,
easier to use, and more accessible to researchers across all major platforms.
This release introduces cutting-edge simulation methods, a vast expansion of
supported computational chemistry codes, and a complete overhaul of the build
and installation process.

✨ Major New Features

• Advanced Transition State Finding with RO-NEB-CI: Implemented the novel
  RO-NEB-CI method, providing a powerful new tool for accurately locating
  complex transition states.
  (#239)
• Machine-Learned Potentials with metatomic: Integrated full support for
  metatomic potentials, enabling high-performance simulations with
  state-of-the-art models from the metatensor
  ecosystem.
  (#201)
• Expanded Potential Interfaces: Drastically increased interoperability by
  adding direct interfaces for a wide range of popular computational chemistry
  packages:
  • NWChem: High-performance, socket-based interface for large-scale
    calculations. (#244)
  • ORCA: Direct support for the versatile and efficient ORCA quantum
    chemistry program.
  • AMS: Interface for the Amsterdam Modeling Suite (ADF, BAND, DFTB).
  • XTB: Fast and reliable calculations using the GFN-xTB semi-empirical
    tight-binding methods.
  • ASE: General-purpose interface to any calculator supported by the
    Atomic Simulation Environment (ASE).
• Input Validation and Schema: Implemented a comprehensive Pydantic schema
  for all configuration files. This provides automatic input validation,
  clearer error messages for users, and a robust foundation for auto-generated
  documentation.
• ZBL Universal Potential: Added support for the Ziegler-Biersack-Littmark
  (ZBL) universal screening potential, ideal for simulating high-energy
  collision cascades and ion-implantation effects.
  (#241)

🚀 Enhancements & Improvements

• Nudged Elastic Band (NEB) Enhancements: The NEB module has received
  significant upgrades for flexibility and performance:
  • Endpoint Minimization: Added an option to pre-optimize the initial
    and final states of a NEB path, improving convergence and accuracy. This
    feature is fully compatible with restarts.
    (#221)
  • Custom Initial Paths: Users can now provide a custom series of
    intermediate structures to initialize a NEB calculation, offering
    greater control over the reaction pathway.
  • Dual Optimizers: Enabled the use of different optimizers for the
    climbing image versus the regular images in a CI-NEB calculation.
  • Energy-Weighted Springs: Implemented energy-weighted dynamic
    springs, improving stability and performance for reaction paths with
    high energy barriers.

🛠️ Build, Installation & Developer Experience

• Modernized Build System with Meson: The entire project has been ported
  to the Meson build system. This provides a significantly faster, more
  reliable, and truly cross-platform installation experience on Linux, macOS,
  and Windows. This work also lays the foundation for a future pure Python
  eon-server package.
  (#124)
• Cross-Platform CI & Support:
  • Established a robust Continuous Integration (CI) pipeline, automatically
    testing builds and features across Linux, Windows, and macOS (Intel &
    Apple Silicon ARM).
  • Official support for Apple Silicon (M1/M2/M3) machines.
  • The command-line interface is now fully compatible with Windows
    environments.
• Streamlined Dependency Management: Added official support for Conda and
  Mamba, allowing for simple, one-command environment setup.
• High-Performance Logging: Replaced the internal logging system with
  spdlog for asynchronous, configurable, and more informative output with
  minimal performance overhead.
• Code Modernization:
  • The C++ backend has been upgraded to the C++17 standard.
  • Adopted modern C++ features like smart pointers and the <filesystem>
    library for safer memory management and platform-independent file I/O.
  • Enforced consistent code style and formatting across the entire
    codebase.

📚 Documentation

• Added comprehensive documentation for the Nudged Elastic Band (NEB) module,
  covering theory, keywords, and practical examples.

arXiv_2505.12519v1: Efficient Implementation of Gaussian Process Regression Accelerated Saddle Point Searches with Application to Molecular Reactions

About

Companion release for https://arxiv.org/abs/2505.12519

Generally ready for production, but marked as a pre-release as the paper tags are not linked to sem ver.

What's Changed

• CI: Add a documentation builder by @HaoZeke in #138
• CI: Basic build for major operating systems by @HaoZeke in #141
• MAINT,BUG: Minor renaming fix for LAMMPS by @HaoZeke in #157
• BUG: Rework LAMMPS calls by @HaoZeke in #158
• MAINT: Pin fmt, spdlog by @HaoZeke in #160
• REL: Setup pre-commit by @HaoZeke in #163
• BLD: Add better native support by @HaoZeke in #167
• BUG: Fix ASE ORCA by ignoring import SIGFPE by @HaoZeke in #185
• ENH: Add NWChem by @HaoZeke in #187
• MAINT: Companion fixes for the GPRD benchmark paper by @HaoZeke in #195

Full Changelog: https://github.com/TheochemUI/eOn/commits/arXiv_2505.12519v1