rgpycrumbs.chemgp.plot_gp

ChemGP CLI - Plot generation from HDF5 data.

Thin CLI wrapper around chemgp.plotting functions. All plotting logic delegated to pure functions.

Added in version 1.7.0: Refactored from chemgp.plt_gp to thin CLI wrapper.

Attributes

log

Functions

common_options(func)	Shared options for all subcommands.
cli()	ChemGP figure generation from HDF5 data.
convergence(input_path, output_path, width, height, dpi)	Force/energy convergence vs oracle calls.
surface(input_path, output_path, width, height, dpi, ...)	2D PES contour plot.
quality(input_path, output_path, width, height, dpi, ...)	GP surrogate quality progression (multi-panel).
rff(input_path, output_path, width, height, dpi)	RFF approximation quality vs exact GP.
nll(input_path, output_path, width, height, dpi)	MAP-NLL landscape in hyperparameter space.
sensitivity(input_path, output_path, width, height, dpi)	Hyperparameter sensitivity grid (3x3).
trust(input_path, output_path, width, height, dpi)	Trust region illustration (1D slice).
variance(input_path, output_path, width, height, dpi)	GP variance overlaid on PES.
fps(input_path, output_path, width, height, dpi)	FPS subset visualization (PCA scatter).
profile(input_path, output_path, width, height, dpi)	NEB energy profile (image index vs delta E).
batch(config_path, base_dir, dpi, parallel)	Generate multiple plots from a TOML config.
main()	CLI entry point.

Module Contents

rgpycrumbs.chemgp.plot_gp.log

rgpycrumbs.chemgp.plot_gp.common_options(func)

Shared options for all subcommands.

rgpycrumbs.chemgp.plot_gp.cli()

ChemGP figure generation from HDF5 data.

rgpycrumbs.chemgp.plot_gp.convergence(input_path: pathlib.Path, output_path: pathlib.Path, width: float, height: float, dpi: int)

Force/energy convergence vs oracle calls.

rgpycrumbs.chemgp.plot_gp.surface(input_path: pathlib.Path, output_path: pathlib.Path, width: float, height: float, dpi: int, clamp_lo: float | None, clamp_hi: float | None, contour_step: float | None)

2D PES contour plot.

rgpycrumbs.chemgp.plot_gp.quality(input_path: pathlib.Path, output_path: pathlib.Path, width: float, height: float, dpi: int, n_points: tuple[int, Ellipsis] | None)

GP surrogate quality progression (multi-panel).

rgpycrumbs.chemgp.plot_gp.rff(input_path: pathlib.Path, output_path: pathlib.Path, width: float, height: float, dpi: int)

RFF approximation quality vs exact GP.

rgpycrumbs.chemgp.plot_gp.nll(input_path: pathlib.Path, output_path: pathlib.Path, width: float, height: float, dpi: int)

MAP-NLL landscape in hyperparameter space.

rgpycrumbs.chemgp.plot_gp.sensitivity(input_path: pathlib.Path, output_path: pathlib.Path, width: float, height: float, dpi: int)

Hyperparameter sensitivity grid (3x3).

rgpycrumbs.chemgp.plot_gp.trust(input_path: pathlib.Path, output_path: pathlib.Path, width: float, height: float, dpi: int)

Trust region illustration (1D slice).

rgpycrumbs.chemgp.plot_gp.variance(input_path: pathlib.Path, output_path: pathlib.Path, width: float, height: float, dpi: int)

GP variance overlaid on PES.

rgpycrumbs.chemgp.plot_gp.fps(input_path: pathlib.Path, output_path: pathlib.Path, width: float, height: float, dpi: int)

FPS subset visualization (PCA scatter).

rgpycrumbs.chemgp.plot_gp.profile(input_path: pathlib.Path, output_path: pathlib.Path, width: float, height: float, dpi: int)

NEB energy profile (image index vs delta E).

rgpycrumbs.chemgp.plot_gp.batch(config_path: pathlib.Path, base_dir: pathlib.Path | None, dpi: int, parallel: int)

Generate multiple plots from a TOML config.

rgpycrumbs.chemgp.plot_gp.main()

CLI entry point.