rgpycrumbs.eon.gen_dimer

Seed eOn dimer saddle searches from every peak of a converged NEB band.

Added in version 1.8.0.

Reads a converged NEB band (neb.con), finds all interior local maxima of the energy profile, and writes one job=saddle_search seed directory per peak under out-dir/peak_<NN>/ (pos.con, direction.dat, displacement.con, config.ini). See rgpycrumbs.eon.seed_dimers for the library API.

Attributes

warn_on_direct_script_import

Functions

main(neb_con, out_dir, settings_name, socket, ...)

Seed one eOn dimer saddle search per interior NEB peak.

Module Contents

rgpycrumbs.eon.gen_dimer.warn_on_direct_script_import = None

rgpycrumbs.eon.gen_dimer.main(neb_con: pathlib.Path, out_dir: pathlib.Path, settings_name: str, socket: str, peak_files_dir: pathlib.Path | None, prominence: float, rmsd_tol: float)

Seed one eOn dimer saddle search per interior NEB peak.