rgpycrumbs.eon.plt_saddle¶

Plots dimer/saddle search optimization trajectories.

Added in version 1.3.0.

Visualizes single-ended saddle point searches (dimer, Lanczos, GPRD) using the generalized (s, d) reaction valley projection. Supports:

2D Optimization Landscape: Projects the optimization trajectory into (progress, deviation) coordinates relative to (initial, saddle).
Energy/Eigenvalue Profile: Energy and curvature vs iteration.
Convergence Panel: Force norm and step size vs iteration.
Mode Evolution: Alignment of dimer mode with final mode.

Attributes¶

`plot_saddle_from_settings`(→ pathlib.Path \| None)	Run the eOn saddle plot pipeline from a resolved settings mapping.
`main`(ctx, config, **params)	CLI entry: merge flags/config then run plot_saddle_from_settings.
`_plot_profile`(trajs, labels, output, dpi, *, energy_unit)
`_plot_landscape`(trajs, labels, output, dpi, *, ...[, ...])
`_plot_convergence`(trajs, labels, output, dpi)
`_plot_mode_evolution`(traj, output, dpi)

rgpycrumbs.eon.plt_saddle.plot_saddle_from_settings(settings: dict[str, Any]) → pathlib.Path | None[source]¶

Run the eOn saddle plot pipeline from a resolved settings mapping.

Prefer plot_saddle() for library callers. Shared by the Click CLI.

Added in version 1.10.3.

rgpycrumbs.eon.plt_saddle.main(ctx, config, **params)[source]¶: CLI entry: merge flags/config then run plot_saddle_from_settings.

rgpycrumbs.eon.plt_saddle._plot_profile(trajs, labels, output, dpi, *, energy_unit)[source]¶

rgpycrumbs.eon.plt_saddle._plot_landscape(trajs, labels, output, dpi, *, ref_product, project_path, surface_type, ira_kmax, energy_unit, cmap='viridis', plot_structures='none', strip_renderer='xyzrender', xyzrender_config='paton', strip_spacing=1.5, strip_zoom=None, strip_dividers=False, rotation='auto', perspective_tilt=0.0, theme=None)[source]¶

rgpycrumbs.eon.plt_saddle._plot_convergence(trajs, labels, output, dpi)[source]¶

rgpycrumbs.eon.plt_saddle._plot_mode_evolution(traj, output, dpi)[source]¶