[v2.8.0] - 2025-09-04

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[v2.8.0] - 2025-09-04#

First release in a decade.

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.

Highlights#

  • Advanced Transition State Finding with RO-NEB-CI: A powerful new tool for accurately locating complex transition states.

  • Machine-Learned Potentials with metatomic: Full support for metatomic potentials via the metatensor ecosystem.

  • Expanded Potential Interfaces: Drastically increased interoperability with direct interfaces for NWChem, ORCA, AMS, XTB, and ASE.

  • Input Validation and Schema: A comprehensive Pydantic schema for all configuration files provides automatic input validation and clearer error messages.

  • Modernized Build System: A complete overhaul using Meson, providing a faster, more reliable, and truly cross-platform installation experience.

This release is also supported by several new publications demonstrating the implementation and application of these new methods. For a complete record of all changes and accompanying research, please explore the detailed pages for this version:

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Contents