Pypi publishing - #34
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M-PYPI PYPI.2 + PYPI.3. No runtime code changes.
pyproject:
- Add [project.urls] so the PyPI sidebar has Homepage/Source/Docs/
Changelog/Issues links.
- Add the MIT licence classifier (PyPI reads the sidebar licence from the
classifier, not the [project] license table), plus OS/Framework/
Environment classifiers. PySCF is Linux/macOS only, so saying that in
metadata means pip users learn it before an install failure.
- Drop setuptools_scm from build-system requires. It was never configured
— no [tool.setuptools_scm] table and a static version — so nothing
consumed it. Shipping a build dependency that does nothing would just
confuse a downstream packager.
README:
- Rewrite 18 repo-relative links to absolute GitHub URLs. PyPI renders the
README standalone with no repo context, so every one of them would have
404'd on the project page.
- Add the PyPI version badge.
MANIFEST.in (new) — sdist was shipping tests/ and omitting CHANGELOG.md.
Policy documented in the file: include what a user or downstream packager
needs to understand what they installed; exclude anything only useful from a
git clone (tests need dev extras + PySCF and aren't importable from an
installed copy; container recipes, launchers, notebooks and the docs site are
all clone-time material).
Verified: `python -m build` produces both artifacts, `twine check` passes on
each, the sdist now carries CHANGELOG.md and no tests/, and the wheel still
contains all six bundled data files (3Dmol.js, library.sqlite, manifests) so
offline structure lookup and 3D rendering work from a pip install.
Co-Authored-By: Claude Opus 5 <noreply@anthropic.com>
Version 0.5.0 across pyproject, quantui/__init__ and the Apptainer def. A minor bump rather than a patch: [Unreleased] had accumulated a new calculation type (reorganization energy) plus GPU diagnostics and toggle, the live-log rewrite, the silent-phase heartbeat, and geo-opt seed geometry. Dependency caps at the MAJOR boundary. QuantUI is installed by students as an application rather than consumed as a library, so the usual "never cap in a library" advice does not apply — and the motivating problem is concrete: Voila 0.5.x declares no upper bound on jupyterlab, so a fresh install already resolves a Lab newer than Voila was built against and logs federated-extension errors in the browser console. Harmless today, but shipping an unbounded stack to students means the next major can break them with no error we control. Minor and patch updates still flow. Caps were verified against the working environment rather than assumed, which caught one error before it shipped: ipykernel<7 would have excluded the installed and working 7.3.0. Corrected to <8 in both extras that declare it. CHANGELOG: cut the 0.5.0 section and completed it — the entries for PRs #32 and #33 had never been written, so the release notes would have omitted the log-scroll fix, the monospace fix, basis-notation clarity, the heartbeat, the launcher banner, pre-opt suppression and geo-opt seed geometry. Also merged the duplicate ### Added headings that had accumulated across sessions. Co-Authored-By: Claude Opus 5 <noreply@anthropic.com>
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