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KinBot 2.3.0

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@juditzador juditzador released this 23 Jun 08:53
2.3.0
875b72b

KinBot 2.3.0 — first release since 2.2.4 (Mar 2025), with substantial new capability.

Highlights

  • FAIRChem / UMA machine-learning potential backend (qc = 'fc'): drive optimizations, TS searches, IRCs and hindered-rotor scans with Meta's UMA models via FAIRChemCalculator + load_predict_unit from a local checkpoint.
  • ASE 3.26+ support: Gaussian, QChem, and ORCA calculators ported to ASE's new profile system.
  • numpy 2 compatibility.

Dependencies (breaking)

  • Now requires Python >= 3.11 (dropped 3.10; supports 3.11–3.13).
  • Requires ASE >= 3.26 and sella >= 2.5.0 (sella 2.5.0 includes the scipy ≥1.18 LinearOperator fix).
  • New optional install extra kinbot[fc] for the FAIRChem/UMA backend (fairchem-core>=2.0, scipy>=1.15).

Other changes

  • New irc_maxcycle parameter for Gaussian IRC (default 999).
  • Packaging fix: .tpl.py templates are now included in the wheel.
  • Numerous sella/ORCA template fixes and bug fixes.

Full commit history: 2.2.4...2.3.0

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