eon._utils

Module Contents

Classes

ScriptConfig

Configuration for running an external atom list script.

Functions

normalize_atom_list_str	Normalize a string of atom indices to comma-separated format.
parse_atom_list_str	Parse a comma-separated atom list string into a list of ints.
gen_ids_from_con

API

class eon._utils.ScriptConfig

Configuration for running an external atom list script.

script_path: pathlib.Path

None

scratch_path: pathlib.Path

None

root_path: pathlib.Path

None

classmethod from_eon_config(config: eon.config.ConfigClass) → Self

Factory method to create a ScriptConfig instance from the main eOn config.

eon._utils.normalize_atom_list_str(raw: str) → str

Normalize a string of atom indices to comma-separated format.

Accepts space-separated, comma-separated, or mixed input. Returns a canonical comma-separated string (e.g. “1, 3, 5”).

eon._utils.parse_atom_list_str(atom_list_str: str) → list[int]

Parse a comma-separated atom list string into a list of ints.

eon._utils.gen_ids_from_con(sconf: eon._utils.ScriptConfig, reactant, logger: logging.Logger)