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Release 0.10.0: version bump, README and docs - #137
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Bump pyproject.toml and quantui.__version__ to 0.10.0 and date the CHANGELOG section (one Changed section; compare links for 0.10.0). README and the GitHub Pages docs catch up with what shipped since 0.9.0: - Transition State and Reorganization Energy in the calc-type tables (eight types), the optional [ts] extra (Sella), thermochemistry at any T and P, frozen atoms. - Structure upload and editing, point groups and orbital symmetry labels, <S^2>, density / spin-density / ESP surfaces, alpha/beta orbitals, the orbital gallery, the vibration viewer, browser downloads. - Cluster batch jobs: `quantui submit` and `quantui install-launcher` in the CLI reference, with `quantui-batch` pointing to its guide. - Test count (~3,700), LANL2DZ in the basis list, project-structure entries for ts_search, reorganization_energy, batch_launcher, backends. Contributions: - Claude (Opus 5.5): code edits, review, and conceptual discussion - Jonathan Schultz: overall vision, planning, review, and orchestration Co-authored-by: Jonathan Schultz <nccu-schultz-lab@users.noreply.github.com> Co-authored-by: Claude Opus 5.5 <noreply@anthropic.com>
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Version bump to 0.10.0 (minor: new calc type and features since 0.9.0), with the README and GitHub Pages docs brought up to date.
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pyproject.tomlandquantui.__version__→0.10.0.[0.10.0] - 2026-10-03, the two### Changedsections from quantui-batch: submit QuantUI batch jobs from a login node over SSH (CL2.10) #135/GPU image: build from the working tree, like the CPU image #136 merged into one, compare links added.README and Pages docs
docs/methods.md; frozen atoms; thermochemistry at any temperature and pressure.docs/features.md): structure upload and editing, point groups and orbital symmetry labels, ⟨S²⟩, density / spin-density / ESP surfaces, α/β orbitals, the orbital gallery, the vibration viewer, browser downloads, and a new Cluster batch jobs item/card.[ts]extra (Sella) in the README and the extras table indocs/installation.md.docs/CLI.md, README):quantui submitandquantui install-launchersections, pointing to thequantui-batchguide.Checks
mkdocs build --strict: builds (the one INFO about a#ncshare--hpc-jupyterlabanchor in CLI.md is pre-existing).quantui submitexamples run as described (--dry-run; a solvent on NMR is refused).test_packaging, container-def and batch tests): 130 passed.mainwith Transition State calc type (Sella) with an automatic frequency check #134–GPU image: build from the working tree, like the CPU image #136 merged: 3756 passed, 11 skipped, 0 failed (this PR changes only the version string and docs).After merging
v0.10.0and publish the GitHub Release (triggers TestPyPI then PyPI).docs/**andCHANGELOG.mdchanged).Authorship