M-EXPORT2: reorg-geometry XYZ export + generalized PNG capture bridge - #54
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… (EXP2.1-2.3, EXP2.5) - EXP2.3: export_destination() — one place deciding where a new export lands and what it's called, scoped to new exporters only (the 3 existing structure exporters are left alone to avoid regressing working code). - EXP2.1: Export XYZ button on the reorg-geometry viewer, one file per distinct geometry (R_neutral + each R_ion), each carrying its own charge/multiplicity in the header comment. reorg_geometries() now threads charge/multiplicity through (the source payload already had it). - EXP2.2: generalized the isosurface's PNG capture bridge — _png_capture_controls now takes a capture_fn name instead of hardcoding the isosurface's bare window.__quantuiIsoCapture global (default preserved for exact backward compatibility). Wired a Save-PNG button into the reorg-geometry viewer with its own uid-scoped capture function and its own inbox, since every render gets a fresh uid and a shared global would risk one render's button capturing another's viewer. Molecule/trajectory/vibrational viewers are deliberately deferred — the roadmap's "cost of passing a capture_class" framing wasn't accurate until this generalization existed; this PR proves the reusable pattern on one viewer rather than retrofitting all of them. - EXP2.5: 20 new tests covering export_destination, the XYZ exporter, the PNG capture handler, and the capture-wiring HTML (isosurface default unchanged, reorg viewer gets a uid-scoped function, button omitted when capture_class is empty). Full suite: 2538 passed, 14 failed (pre-existing NMR failures, unrelated), 23 skipped. ruff + black + mypy (pre-push hook-stage) all clean. Contributions: - Claude (Opus 4.8): implementation, tests, verification - Jonathan Schultz: direction and review Co-authored-by: Jonathan Schultz <schultzdjon@gmail.com> Co-authored-by: Claude <noreply@anthropic.com>
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Summary
Third in the stack behind M-METAL (#52) and M-TYPECHECK (#53), both now merged. This branch has
mainmerged in and is green. Next up: #CHECKPOINT.reorg_geometries()now threads charge/multiplicity through (the source payload already had it — this was a pass-through fix).export_destination(), one shared helper deciding folder + sanitised filename for new exporters. Deliberately does not retrofit the 3 existing structure exporters (XYZ/MOL/PDB) — they work today and retrofitting risked a regression for no user-visible gain._PNG_CAPTURE_JShardcoded the isosurface's own global (window.__quantuiIsoCapture). Fixed by parameterizing the capture-function name (isosurface's default preserved byte-for-byte, verified by test), then wired a Save-PNG button into the reorg-geometry viewer with its own uid-scoped capture function and inbox — that viewer gets a fresh uid every render, so a shared global would risk one render's button capturing a stale viewer. Molecule/trajectory/vibrational viewers are deliberately deferred; the reusable pattern is now proven on one viewer rather than four at once.tests/test_export2_reorg_and_destination.py) covering the destination helper, the XYZ exporter, the PNG capture handler, and the capture-wiring HTML.Scope note: this is the first slice of M-EXPORT2. EXP2.4 (general provenance beyond the XYZ header) and the remaining EXP2.2 viewers stay open on the roadmap.
Test plan
pytest -m "not network"— full suite passes on CI (ubuntu 3.9/3.10/3.11 + windows 3.11). Locally the only failures are the two GFN-FFtest_preopt_gfnfftests, which are environmental (this dev box'sxtbC-API extension is broken) — they pass on CI where the xtb wheel is intact.pre-commit run --hook-stage pre-push mypy --all-files— clean (re-confirmed on themain-merged branch).mainbase: Lint & type check + all test matrix jobs.