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PyQuiver 1.1.0

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@ekwan ekwan released this 17 Jun 23:06
· 1 commit to master since this release
v1.1.0
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First PyPI release of PyQuiver as an installable package.

pip install pyquiver-kie

(Import it as pyquiver; pip install "pyquiver-kie[pandas]" adds DataFrame output.)

Highlights

  • Installable pyquiver package with a clean, scriptable Python API (Config.from_dict, KIE_Calculation, System, Isotopologue, batch) and structured, pandas-ready results.
  • Automatic parsing of Gaussian (g09/g16) and ORCA .hess output, plus the native .qin format.
  • Tunnelling corrections: Wigner, Bell (infinite parabola), and Skodje-Truhlar (with barrier height from electronic energies).
  • Custom and unusual isotope masses (numeric masses supported), arbitrary temperature, and frequency scaling.
  • Optional multi-threading (n_jobs) for large systems and many isotopologues.
  • A warning when predicting primary H/D KIEs (unreliable due to tunnelling) and when the Skodje-Truhlar correction is below its crossover temperature.
  • Full test suite (Python 3.9-3.13), CI, and a rewritten tutorial notebook.

The legacy command line still works but is deprecated in favour of the Python API.

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