Efficient Implementation of Gaussian Process Regression Accelerated Saddle Point Searches with Application to Molecular Reactions

[HaoZeke]

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

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

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