docs: example gallery (README + Pages) + UXP2.6 Warnings-Digest fix - #57
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…igest PySCF's get_occ emits "HOMO x == LUMO y" on every density it evaluates, including the minao initial guess before SCF cycle 1. A transition-metal run (bare initial guess = near-degenerate d manifold, no ligand field yet) surfaces that degeneracy warning in the Warnings Digest even when the SCF converges to a healthy gap — observed on ferrocene, where the digest showed "HOMO == LUMO" right under a converged 2.98 eV gap. _extract_warnings now takes the converged HOMO-LUMO gap and drops the degeneracy warning when that gap is comfortably non-degenerate (> 0.1 eV); a genuinely (near-)degenerate converged state keeps its warning, and all other warnings are unconditional. 8 regression tests. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
Add four static example figures generated from real QuantUI runs and an interactive gallery: - README: "Example results" section (cisplatin LUMO, aspartame orbital energy diagram, benzene IR spectrum, cisplatin geometry-optimization convergence) linking to the live interactive gallery. - GitHub Pages (docs/index.html): a "See it in action" section with the four figures plus two embedded live 3D panels (cisplatin optimization trajectory + a benzene vibrational mode, docs/examples/*.html). Static PNGs regenerated with matplotlib from the saved orbitals/spectra/ trajectory data (energy diagram, IR spectrum, optimization curve) and the existing LANL2DZ LUMO isosurface render. The two heavy plotly HTML exports (~5 MB each) are represented by their PNGs rather than embedded, keeping docs/ lean (~1.9 MB); the lightweight 3D animations are embedded. Co-Authored-By: Claude Opus 4.8 <noreply@anthropic.com>
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Summary
Adds a representative example gallery to the README and the GitHub Pages site, and implements M-UX2 UXP2.6 (Warnings-Digest cleanup).
Example gallery
Four static figures generated from real QuantUI runs:
The energy diagram / IR / convergence PNGs are regenerated with matplotlib from the saved
orbitals.npz/result.json/trajectory.json; the LUMO is the LANL2DZ isosurface render.docs/index.html) gets a "See it in action" section with the four figures plus two embedded live 3D panels — the cisplatin optimization trajectory and a benzene vibrational mode (docs/examples/*.html).The two heavy (~5 MB each) plotly HTML exports are represented by their PNGs rather than embedded, keeping
docs/lean (~1.9 MB); the lightweight 3D animations are embedded.UXP2.6 — Warnings Digest
log_utils._extract_warningsnow takes the converged HOMO–LUMO gap and drops PySCF's transientHOMO == LUMOget_occwarning when the gap is comfortably non-degenerate (> 0.1 eV). That warning fires on the minao initial guess (bare, near-degenerate metal d-manifold), so a transition-metal run surfaced it in the digest even with a healthy converged gap — observed on ferrocene, where it appeared right under a converged 2.98 eV gap. A genuinely (near-)degenerate converged state keeps its warning; all other warnings are unconditional.Test plan
tests/test_log_utils_digest.py).