Export provenance and isosurface wireframe finish (EXP2.4, ORBX.4, ORBX.7) - #60
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Cube files now carry a resolution label and calc method in their two free-text comment lines (post-written after cubegen, since PySCF's cubegen.orbital() has no comment parameter). Captured orbital/reorg PNGs gain method/basis/resolution as PNG tEXt metadata via Pillow, since PNGs have no comment-line equivalent to piggyback on. Exported XYZ files gain charge/multiplicity in their comment line alongside the existing formula/method/basis. Claude (Sonnet 5) Co-authored-by: Claude <noreply@anthropic.com>
The vendored 3Dmol.js build only supports Lambert shading with no specular/metallic parameters, so a "metallic finish" option (as originally scoped) is unreachable. Substitute a wireframe toggle, which 3Dmol's addVolumetricData already supports via the wireframe style key, wired through the same iso_bridge_update live-push path used by opacity and isovalue changes. Claude (Sonnet 5) Co-authored-by: Claude <noreply@anthropic.com>
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Summary
cubegen, since PySCF'scubegen.orbital()takes no comment parameter). Captured orbital/reorg PNGs gain method/basis/resolution as PNG tEXt metadata via Pillow. Exported XYZ files gain charge/multiplicity alongside the existing formula/method/basis comment.addVolumetricDataalready supports, wired through the existingiso_bridge_updatelive-push path used by opacity/isovalue.Test plan
pytest -m "not network"— full suite passingruff/black/mypy— cleanAuthorship