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PyQED 0.3.0

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@binggu56 binggu56 released this 02 Sep 15:30
· 35 commits to main since this release
v0.3.0
6a5bae3

PyQED 0.3.0 makes the accelerated quantum-chemistry path the standard installation.

Highlights

  • Prebuilt wheels for CPython 3.10–3.13 on Linux x86_64, Windows AMD64,
    macOS x86_64, and macOS arm64.
  • Five compiled qchem components are included and verified in every wheel:
    AO integrals, basis transforms, Rys quadrature, CAS/CASSCF, and density
    fitting.
  • Source installs build the production qchem extensions by default; the Python
    reference kernels remain available only through an explicit opt-out.
  • Production integral paths reject silent fallback to slow Python kernels.
  • A new installation check verifies the compiled modules; every wheel also runs
    an H2/STO-3G RHF smoke calculation before publication.

Install

python -m pip install --upgrade pyqed==0.3.0
python -m pyqed.qchem.check_install

For development directly from the optimized branch:

git clone --branch bg https://github.com/binggu56/pyqed.git
cd pyqed
python -m pip install -e .

Verification

  • Python 3.10–3.13 core, documentation, compiled CAS, wheel, source archive,
    and clean-install CI: passed.
  • All 16 tagged platform wheels are built and tested before trusted publication
    to PyPI.
  • Clean-wheel H2/STO-3G RHF energy: -1.116759307480 Eh.

Documentation: https://docs.pyqed.org/en/latest/

PyPI: https://pypi.org/project/pyqed/0.3.0/

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