TheochemUI/eOn: eOn v2.10.0

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Authors: Rohit Goswami, Sam Chill, Rye Terrell, Graeme Henkelman, Matthew Welborn, Liang Zhang, Andreas Pedersen, t-brink, Erik Edelmann, Jean Claude, Alejandro, Sung Hoon Jung
+6 more S. Alireza Ghasemi, chemist29, satishskamath, Maxim, via9a, via9a
Cited by: 0

Abstract

2.16.1 - 2026-07-17 Added Prefer installed rgpot via pkg-config before the Meson subproject wrap; pin wrap to rgpot v2.5.0 (headers + rgpot.pc). Prefer installed nlohmann_json (system/EasyBuild module) with wrap fallback, matching the readcon pattern. RGPOT backend=metatomic dlopens libmetatomic_engine.so (same packaging path as rgpot's multi-ABI engines; no fat metatomic/torch link into eOn). RGPOT backend=xtb dlopens libxtb_engine.so (no -Dwith_xtb link). Native XTBPot remains available but prints a packaging deprecation warning; default stays with_xtb=false. Fixed SafeMath Eigen helpers accept Eigen 5's EIGEN_CORE_MODULE_H include guard (as well as Eigen < 5 EIGEN_CORE_H), so safe_normalized no longer disappears against Eigen >= 5.

Fields of Study & Subjects

Advanced Physical and Chemical Molecular Interactions Advanced Chemical Physics Studies Spectroscopy and Quantum Chemical Studies

Publication details

Journal / source
Zenodo (CERN European Organization for Nuclear Research)
Publication date
9 February 2026
Language
EN