FHI-aims output analyzer fixes and enhancements

Andrei Sobolevrequested to merge
gims-output-fixes into master

Download data as TSV (all graphs)

  • Every Plotly graph now has a floppy-disk button in its modebar that exports all traces as a TSV file. Wired once in InteractiveGraph.draw(), so all dashboards get it automatically.

Per-graph settings panel (spectroscopy)

  • Spectroscopy graphs now have a gear icon in the modebar toggling a floating settings panel with axes label size, line thickness, and colour controls — one panel per graph. Previously these lived in a shared sidebar. Each graph and its panel are wrapped in a .graph-wrapper div and positioned via CSS.

Convergence and relaxation accuracy threshold lines

  • FHI-aims convergence criteria (sc_accuracy_rho, sc_accuracy_eev, sc_accuracy_etot) are read from the parsed output and stored in an accuracy object on AimsOutput. They appear as horizontal dashed lines on the convergence and relaxation graphs.
  • The threshold is stored directly on the line group style object (shape property) and included in Plotly updatemenus button args, so switching the dropdown automatically swaps in the correct threshold line for the active group.

Molecular Dynamics dashboard

  • New Molecular Dynamics page section (visible only for MD runs) with a graph showing temperature and total energy per MD step. The graph has a dropdown to switch between the two quantities. Total energy is shown relative to the first step to avoid awkward SI-prefix tick labels on a tight absolute energy range. Data is sourced from MDValuesParser (ionic_steps[i].md).

InteractiveGraph API additions

  • addSettingsPanel(element) — registers a DOM element toggled by the gear button
  • addModeBarButton(button) — registers extra custom modebar buttons
  • shape on line group style — threshold line travels with its group and is included in dropdown args automatically

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