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v2.17.2

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@github-actions github-actions released this 18 Jul 04:03
· 1468 commits to main since this release
v2.17.2
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HaoZeke Rohit Goswami
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Learn about vigilant mode.
b845a58
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Learn about vigilant mode.

2.17.2 - 2026-07-17

Added

  • pyeonclient 0.3.3: in-memory path_frames / to_conframes for NEB (same stamps as writePathCon), Matter.relax(retain_frames=…) movie frames, and MinModeSaddleSearch.run_retain_frames climb frames. (#pyeonclient-path-frames)
  • Dimer supports rotation_backend = classical|lanczos|davidson|lor (Leng et al. JCP 2013 LOR for softest-mode with force translation; Lanczos/Davidson FD min-mode; classical constrained rotation). Climb remains on the dimer path.
  • Optional Superbasin gate via amsel.discover_decide_status ([amsel] / amsel_discover_decide) before MCAMC; rejected_no_metastable_basin falls back to AKMC.

Fixed

  • HessianJob FD eigen solve: ColMajor copy for SelfAdjointEigenSolver (avoids
    RowMajor segfaults on partial VTST blocks), finite-force/index guards, optional
    [Hessian] atom_list intersected with free atoms, and a stable mobile VectorXi
    copy so moving-atom Hessians match PHVA-class active sets. (#357)
  • Release CI installs quill/capnp so eon-akmc sdist and pyeonclient wheels configure cleanly on GitHub runners. (#418)
  • Republish pyeonclient as 0.3.4 with the full wheel matrix (abi3 + freethreading) after incomplete 0.3.3 tag CI.
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