rgpycrumbs.eon.to_mlflow

Attributes

CONSOLE
log
NEB_ITER_RE
DIMER_STEP_RE
IDIMER_ROT_RE
POT_CALLS_RE

Functions

parse_and_log_metrics(log_file)	Parses the eOn client log and logs metrics using a global step counter.
plot_structure_evolution(atoms_list[, plot_every])	Generates a horizontal strip showing atomic configuration changes.
main(log_file, config_file, traj_file, experiment, ...)	Parses eOn logs and logs metrics, plots, and artifacts to MLflow.

Module Contents

rgpycrumbs.eon.to_mlflow.CONSOLE

rgpycrumbs.eon.to_mlflow.log

rgpycrumbs.eon.to_mlflow.NEB_ITER_RE

rgpycrumbs.eon.to_mlflow.DIMER_STEP_RE

rgpycrumbs.eon.to_mlflow.IDIMER_ROT_RE

rgpycrumbs.eon.to_mlflow.POT_CALLS_RE

rgpycrumbs.eon.to_mlflow.parse_and_log_metrics(log_file: pathlib.Path)

Parses the eOn client log and logs metrics using a global step counter.

This function tracks transitions between NEB and Dimer searches to provide a unified convergence timeline.

rgpycrumbs.eon.to_mlflow.plot_structure_evolution(atoms_list, plot_every=5)

Generates a horizontal strip showing atomic configuration changes.

rgpycrumbs.eon.to_mlflow.main(log_file, config_file, traj_file, experiment, track_overrides)

Parses eOn logs and logs metrics, plots, and artifacts to MLflow.