rgpycrumbs.eon.plt_min

Plots minimization optimization trajectories.

Added in version 1.3.0.

Visualizes minimization runs using the generalized (s, d) reaction valley projection. Supports:

1. Energy Profile: Energy vs iteration.

2. 2D Optimization Landscape: Projects trajectory into (progress, deviation) coordinates relative to (initial, minimum).

3. Convergence Panel: Force norm and step size vs iteration.

Attributes

warn_on_direct_script_import
log
IRA_KMAX_DEFAULT
plot_min

Functions

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

Module Contents

rgpycrumbs.eon.plt_min.warn_on_direct_script_import = None

rgpycrumbs.eon.plt_min.log

rgpycrumbs.eon.plt_min.IRA_KMAX_DEFAULT = 14.0

rgpycrumbs.eon.plt_min.plot_min_from_settings(settings: dict[str, Any]) → pathlib.Path | None

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

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

Added in version 1.10.3.

rgpycrumbs.eon.plt_min.plot_min

rgpycrumbs.eon.plt_min.main(ctx, config, **params)

CLI entry: merge flags/config then run plot_min_from_settings.

rgpycrumbs.eon.plt_min._plot_profile(trajs, labels, output, dpi, *, energy_unit)

rgpycrumbs.eon.plt_min._plot_landscape(trajs, labels, output, dpi, *, project_path, surface_type, ira_kmax, energy_unit, energy_cap=None, energy_cap_window=None, 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, auto_thin=False, max_surface_points=64)

rgpycrumbs.eon.plt_min._plot_convergence(trajs, labels, output, dpi)