chore(release): bump version to 0.9.0

[NCCU-Schultz-Lab]

Summary

Release bump to 0.9.0, following the same pattern as #107 (0.8.2):

• pyproject.toml and quantui/__init__.py: 0.8.2 → 0.9.0.
• apptainer/quantui-gpu.def: pinned QUANTUI_VERSION → 0.9.0. The GPU image installs this version from PyPI, so the image can only be built after 0.9.0 is published.
• CHANGELOG: everything since v0.8.2 (62 commits) consolidated under [0.9.0] - 2026-09-26. The old Unreleased section was missing most of it.
  • Added: M-JOBDIRS SLURM job folders and History marker, GPU offload for geometry optimization (Add guarded GPU support for geometry engines #125), PyFock backend phases 1–2, the quantui submit CLI, checkpoint/resume for batch and Frequency runs, SCF rescue, and the SCF-variant label on result cards.
  • Changed:
    • New SLURM output layout.
    • Unconverged CC, TD, Hessian and optimizer results are now flagged instead of shown as converged.
    • Parallel worker pools are now sized from the SLURM/cgroup allocation.
  • Fixed: the audit-fix batch (thermochemistry entropy units, Raman polarizability units, ωB97X-D and D3 handling, ECPs, exported post-HF scripts, PCM guards, SLURM ingest and path quoting, checkpoints, NMR metadata, packaging) plus the fixes from SLURM job folders with per-attempt subfolders; SLURM results marked in History #127 and Fix cloud SessionStart hook interpreter; theme-aware Plotly axis lines #128.
  • Added the missing compare links for 0.7.0 through 0.9.0 at the bottom of the file.

Why minor, not patch

The release adds several features, changes where SLURM jobs write their files, and changes what users see for unconverged results.

Testing

• quantui.__version__ and the installed package metadata both report 0.9.0.
• pre-commit run is clean on the changed files.
• tests/test_cli.py, tests/test_code_quality.py and tests/test_gpu_container_def.py pass.
• Pre-existing flaky tests, not caused by this PR: under pytest -n auto, tests/test_packaging.py intermittently fails one of its wheel-build tests. They pass when run one at a time, and a different test failed on each run. They fail the same way on unmodified main. The likely cause is concurrent python -m build runs sharing build/ and *.egg-info in the repo root. I'll propose a separate fix.

After merge

1. Publish a GitHub Release for tag v0.9.0. release.yml runs on release: published, not on a tag push.
2. Build the GPU image once 0.9.0 is on PyPI.

Authorship

• Claude (Opus 5.5): code edits, review, and conceptual discussion
• Jonathan Schultz: overall vision, planning, review, and orchestration

🤖 Generated with Claude Code