rgpycrumbs.eon.helpers

Shared helpers for eOn job-config authorship.

Cookbook context: https://atomistic-cookbook.org/examples/eon-pet-neb/eon-pet-neb.html

Changed in version 1.9.x: write_eon_config routes through eon-schema INI helpers (no eon-akmc).

Attributes

log
_PROFILE_KEYS

Functions

write_eon_config(→ pathlib.Path)	Write a config.ini for eOn from a nested section dict.
load_profile_rows(path[, mass_weighted])	One NEB step as rows [image, rc, energy, parallel_force, eigenvalue].

Module Contents

rgpycrumbs.eon.helpers.write_eon_config(path: str | pathlib.Path, settings: collections.abc.Mapping[str, collections.abc.Mapping[str, Any]], *, validate: bool = False) → pathlib.Path

Write a config.ini for eOn from a nested section dict.

Uses eon_schema.config.write_ini() (case-preserving keys, lowercase bools). Optional validate flags unknown keys on L0-covered sections via eon_schema.config.unknown_ini_keys() (pot-specific sections such as SocketNWChemPot are not flagged).

Parameters

path:

File path or directory (writes config.ini inside a directory).

settings:

{section: {key: value}} map.

validate:

If True, raise ValueError when covered L0 sections contain unknown option names.

Returns

pathlib.Path

Path to the written config.ini.

Added in version 0.1.0.

Changed in version 1.9.x: Implemented with eon-schema; added validate.

rgpycrumbs.eon.helpers.log

rgpycrumbs.eon.helpers._PROFILE_KEYS = ('reaction_coordinate', 'relative_energy', 'parallel_force')

rgpycrumbs.eon.helpers.load_profile_rows(path: pathlib.Path, mass_weighted: bool = False)

One NEB step as rows [image, rc, energy, parallel_force, eigenvalue].

A .con band (neb.con, neb_path_NNN.con) is read through readcon from its frame metadata, where eOn writes the profile, so no column order is assumed. With mass_weighted the coordinate is the frames’ reaction_coordinate_mw. A legacy neb_*.dat is read by column, and has no mass-weighted coordinate.