eOn v2.8.0

[HaoZeke]

Release notes

[2.8.0] - 2025-09-04

This is a landmark release for EON, representing over five years of dedicated
development. 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.

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This discussion was created from the release eOn v2.8.0.