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Refactor into an installable pyquiver package with a modern Python API - #8

Merged

ekwan merged 14 commits into

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refactor/package-and-api

Jun 17, 2026

Merged

Refactor into an installable pyquiver package with a modern Python API#8
ekwan merged 14 commits into
masterfrom
refactor/package-and-api

Commits on Jun 17, 2026
- Refactor into an installable pyquiver package with a modern Python API
  
  ekwan
  and
  claude
  committed
  fbfdcd9
- Fix CI install (uv sync) and rebuild the tutorial notebook
  
  ekwan
  and
  claude
  committed
  58fbc7c
- Rewrite the notebook prose for newcomers
  
  ekwan
  and
  claude
  committed
  57cb14a
- Show per-mode frequencies in the RPFR diagnostics
  
  ekwan
  and
  claude
  committed
  d9e6b10
- Address full code/doc/notebook review
  
  ekwan
  and
  claude
  committed
  bd35624
- Warn for primary hydrogen KIEs and below-crossover Skodje-Truhlar
  
  ekwan
  and
  claude
  committed
  adad75a
- Detect primary hydrogen via reaction-mode participation
  
  ekwan
  and
  claude
  committed
  3d62098
- Reword primary-H warning to flag the KIE prediction itself
  
  ekwan
  and
  claude
  committed
  d8b9548
- Rewrite notebook: GitHub-safe LaTeX, tighter, scientifically clearer
  
  ekwan
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  claude
  committed
  bdd0d82
- Restore full Skodje-Truhlar math in the notebook
  
  ekwan
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  claude
  committed
  1c2e4b3
- Simplify batch to a dict-only API; tutorial prose pass
  
  ekwan
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  claude
  committed
  d6d9160
- Notebook: label batch runs by level of theory, not molecule
  
  ekwan
  and
  claude
  committed
  ce63384
- Rename "inverted parabola" to "infinite parabola"; credit Occhialini
  
  ekwan
  and
  claude
  committed
  49b6b36
- Add Wigner/Bell tunnelling references; align docs and strengthen tests
  
  ekwan
  and
  claude
  committed
  8d687d2

Commits

Commits on Jun 17, 2026