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Update for MAPLE-Website#3

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Update for MAPLE-Website#3
AxiEj wants to merge 4 commits into
ClickFF:mainfrom
AxiEj:docs/scan-debug-opt-sync

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@AxiEj AxiEj commented May 16, 2026

Summary

  • The corresponding article for the "article" section of MAPLE has been updated. The MAPLE article has now been published in Chemical Science and has passed academic scrutiny!
  • Fixed the bug that several outdated and incorrect expressions in the OPT and SCAN sections of the web page.
  • The SCAN method now supports lbfgs/rfo/cd/cg/sdcg. And corresponding example files have been added for scan.
ethanol_torsion_scan_visual_lab_traj_energy

AxiEj added 3 commits May 15, 2026 19:58
- Add tasks/scan/scan_sd.html, scan_cg.html, scan_sdcg.html for relaxed
  scans with the SD, CG, and SD/CG optimizers; parameters mirror the
  corresponding #opt(method=...) pages.
- Rework tasks/scan/scan.html with an Available Methods table, Quick
  Usage block, Common Parameters table, and the real example/scan/da.inp
  two-coordinate example; correct n_steps semantics to "initial point +
  n_steps".
- Update scan_lbfgs.html and scan_rfo.html to reflect the unified
  optimization dispatcher; drop the warning that RFO scans are
  unsupported and align defaults with the runtime.
- Wire CG and SD/CG into every page sidebar (Optimization + PES Scan
  trees) and refresh scan-related copy in setup, functions, tutorials,
  index/general/development/home1, and the IRC entry point.
- Note the debug/OPT sync on downloads.html so visitors know the public
  upstream may lag the documented scan features.
Constraint: Keep the website as static HTML assets without new build tooling.

Rejected: Leaving the generated RFO asset path unchecked | broken local link would hide the animation.

Confidence: high

Scope-risk: narrow

Directive: Keep GIF filenames and page img src paths in sync when regenerating scan visuals.

Tested: git diff --check; local HTML href/src checker missing_local_refs=0; file verified favicon and five scan GIF assets.

Not-tested: Browser visual smoke test.
Constraint: Match the current debug/OPT parser and UMA calculator option names without adding website tooling.

Rejected: Documenting interface=turbo literally | current parser rejects interface and suggests inference.

Confidence: high

Scope-risk: narrow

Directive: Keep UMA website examples tied to CommandControl MODEL_OPTION_PARAMS before publishing.

Tested: git diff --check; local HTML href/src and fragment checker missing_local_refs=0 bad_fragments=0; current MAPLE parser accepts #model=uma(inference=turbo) and rejects #model=uma(interface=turbo); HTTP smoke for setup/model_uma.html and setup/models.html.

Not-tested: Live GitHub Pages deployment.
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Deploy Preview for maple-org ready!

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Constraint: Replace the stale ChemRxiv preprint card with the published DOI record while keeping the static-site edit surgical.
Rejected: Leaving the homepage sidebar on the preprint link | It would keep a visible stale publication status after the articles page update.
Confidence: high
Scope-risk: narrow
Directive: Keep publication cards synchronized between articles.html and index.html when article status changes.
Tested: git diff --check; python3 -m pytest -q
Not-tested: Browser visual smoke test
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