Source code for rgpycrumbs.chemgp

# SPDX-FileCopyrightText: 2023-present Rohit Goswami <rog32@hi.is>
#
# SPDX-License-Identifier: MIT

"""ChemGP plotting and I/O utilities.

Parsing and plotting functions live in chemparseplot. This module
re-exports them for backward compatibility. The CLI entry point
is plot_gp.py (PEP 723 script dispatched by rgpycrumbs.cli).
"""

from chemparseplot.parse.chemgp_hdf5 import (
    read_h5_grid,
    read_h5_metadata,
    read_h5_path,
    read_h5_points,
    read_h5_table,
)
from chemparseplot.plot.chemgp import (
    detect_clamp,
    plot_convergence_curve,
    plot_energy_profile,
    plot_fps_projection,
    plot_gp_progression,
    plot_hyperparameter_sensitivity,
    plot_nll_landscape,
    plot_rff_quality,
    plot_surface_contour,
    plot_trust_region,
    plot_variance_overlay,
    save_plot,
)

# Backward-compatible aliases for old names
[docs] plot_convergence = plot_convergence_curve
[docs] plot_fps = plot_fps_projection
[docs] plot_gp_quality = plot_gp_progression
[docs] plot_nll = plot_nll_landscape
[docs] plot_profile = plot_energy_profile
[docs] plot_rff = plot_rff_quality
[docs] plot_sensitivity = plot_hyperparameter_sensitivity
[docs] plot_surface = plot_surface_contour
[docs] plot_trust = plot_trust_region
[docs] plot_variance = plot_variance_overlay
__all__ = [ "detect_clamp", "plot_convergence", "plot_convergence_curve", "plot_energy_profile", "plot_fps", "plot_fps_projection", "plot_gp_progression", "plot_gp_quality", "plot_hyperparameter_sensitivity", "plot_nll", "plot_nll_landscape", "plot_profile", "plot_rff", "plot_rff_quality", "plot_sensitivity", "plot_surface", "plot_surface_contour", "plot_trust", "plot_trust_region", "plot_variance", "plot_variance_overlay", "read_h5_grid", "read_h5_metadata", "read_h5_path", "read_h5_points", "read_h5_table", "save_plot", ]