rgpycrumbs.eon.con_splitter¶

Attributes¶

CONSOLE

Functions¶

con_splitter(neb_trajectory_file, output_dir, ...)

Splits a multi-step NEB trajectory file (.traj, .con, etc.) into

Module Contents¶

rgpycrumbs.eon.con_splitter.CONSOLE[source]¶

rgpycrumbs.eon.con_splitter.con_splitter(neb_trajectory_file: pathlib.Path, output_dir: pathlib.Path | None, images_per_path: int, path_index: int, path_list_filename: str)[source]¶

Splits a multi-step NEB trajectory file (.traj, .con, etc.) into individual .con files for a single specified path.

This script reads a trajectory file, which may contain multiple NEB optimization steps (paths), and extracts only the frames corresponding to a single specified path.

It writes each frame of that path into a separate .con file (e.g., ipath_000.con, ipath_001.con, …).

It also generates a text file (default: ‘ipath.dat’) that lists the absolute paths of all created .con files.

NEB_TRAJECTORY_FILE: Path to the input multi-image/multi-path trajectory.