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PyQED 0.2.0

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@binggu56 binggu56 released this 11 Jul 11:40
v0.2.0
b6a4e18
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PyQED 0.2.0 modernizes the project for reproducible installation, validation, documentation, and release engineering across Python 3.10–3.13.

Highlights

  • Modern Python packaging with a portable pure-Python wheel and opt-in native accelerators.
  • Tested public workflows for quantum chemistry, nonadiabatic dynamics, open systems, spectroscopy, and tensor-network methods.
  • Reorganized documentation with a verified quickstart, task-oriented guides, API entry points, support, citation, and development guidance.
  • Project governance, security, contribution, licensing, and third-party provenance records.
  • Reproducible H2/STO-3G RHF validation against PySCF with machine-readable inputs, outputs, hashes, and a narrowly scoped numerical claim.
  • Trusted Publishing from GitHub Actions to PyPI, including digital attestations.

Install

python -m pip install pyqed==0.2.0

Verification

  • GitHub Actions release build and clean-wheel quickstart: passed.
  • Published wheel SHA256: 21d2c880fef673c6fdc7909f7e12bdde005355c6112ed7792d864d3c6e2f456d
  • Published source archive SHA256: e55155c0b0e24f859570c23802e24068502d3e9532eee2c16cac2c9ce81f25da
  • H2/STO-3G RHF difference from PySCF 2.12.1: 1.1321565906996511e-10 hartree (tolerance: 1e-9 hartree).

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

PyPI: https://pypi.org/project/pyqed/0.2.0/

Benchmark record: https://github.com/binggu56/pyqed/tree/v0.2.0/benchmarks/h2-sto3g-rhf-pyscf

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