Repository navigation
Release 0.12.0 + docs refresh - #174
Merged
Merged
Conversation
Version 0.12.0 in pyproject.toml and quantui.__version__; CHANGELOG section dated 2026-11-12 with compare links, adding the 2026-11-10 audit remediation (PRs #169, #170, #172) under Security / Fixed / Changed next to the already-listed ECD, NPA/bond orders and TS-guess features. SECURITY.md supported version 0.12.x; test counts in README and docs. Checked: version/CHANGELOG/release-tag guards pass; python -m build gives quantui-0.12.0 wheel and sdist. 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>
- README + docs/methods.md + docs/features.md: ECD spectra, NPA charges and Mayer/Wiberg bond orders, reactant+product TS guess (all new in 0.12.0). - NMR rows: TMS reference is QuantUI-computed at common levels (B3LYP/6-31G* fallback otherwise, flagged); closed-shell HF/DFT only, not M06-2X/M06-L. - docs/platforms.md: split Linux/macOS; macOS has no CI job (audit INFRA). - CLAUDE.md: test baseline ~4930 passed / 11 skipped. 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>
test_terminate_worker_tree_kills_grandchildren failed on CI py3.10 with ProcessLookupError from its cleanup killpg: the worker, forked from the pytest process (xdist + coverage threads), stalled before os.setpgrp(), so pids.get timed out and killpg found no such group, masking the real error. - Run the worker as a fresh interpreter with start_new_session=True (group leader, like the calibration worker after setpgrp); hand over the grandchild pid via a file with a deadline and liveness check. - Assert the worker leads its group before terminating it. - /proc check tolerates the pid vanishing; cleanup ignores ESRCH. 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>
Conflict in tests/test_audit_low_data.py: both sides fixed the same flaky test. Kept this branch's version (subprocess worker in its own session plus an OSError-tolerant _running), which also covers #173's ESRCH-on-/proc-read case. #173's CHANGELOG entry lands in [0.12.0] Fixed. 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>
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.This suggestion is invalid because no changes were made to the code.Suggestions cannot be applied while the pull request is closed.Suggestions cannot be applied while viewing a subset of changes.Only one suggestion per line can be applied in a batch.Add this suggestion to a batch that can be applied as a single commit.Applying suggestions on deleted lines is not supported.You must change the existing code in this line in order to create a valid suggestion.Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be applied on multi-line comments.Suggestions cannot be applied while the pull request is queued to merge.Suggestion cannot be applied right now. Please check back later.
Version bump to 0.12.0 and a docs pass to match.
Release 0.12.0 (
c317b07)pyproject.toml+quantui.__version__→ 0.12.0.[0.12.0] - 2026-11-12: ECD / NPA + bond orders / TS-guess features plus the audit remediation from Fix the High findings from the 2026-11-10 audit #169, Fix the Medium findings from the 2026-11-10 audit #170, Fix the Low findings from the 2026-11-10 audit #172 (Security, Fixed, Changed). Notes that NMR ¹³C shifts, wB97X-D energies and high-symmetry entropies changed — earlier results in those areas should be recomputed.SECURITY.mdsupported versions → 0.12.x.Docs refresh (
158d579)docs/methods.md,docs/features.md: ECD spectra, NPA charges + Mayer/Wiberg bond orders, reactant+product TS guess.docs/platforms.md: Linux and macOS split; macOS marked "not covered by CI".CLAUDE.md: test baseline ~4930 passed / 11 skipped.After merge
Tag
v0.12.0on the merge commit and publish the GitHub Release (the release workflow checks tag == version).Not verified here
mkdocs build --strict(not installed in the cloud session) — the docs CI job is the first check.Authorship
Generated by Claude Code