# Usage:
# https://atomistic-cookbook.org/examples/eon-pet-neb/eon-pet-neb.html
import configparser
from pathlib import Path
from typing import Any, Union
[docs]
def write_eon_config(path: str | Path, settings: dict[str, dict[str, Any]]) -> None:
"""
Writes a config.ini file for eOn using a dictionary structure.
"""
config = configparser.ConfigParser()
config.optionxform = str # Preserve case sensitivity
for section, options in settings.items():
config[section] = {k: str(v) for k, v in options.items()}
out_path = Path(path)
if out_path.is_dir():
out_path = out_path / "config.ini"
with open(out_path, "w") as f:
config.write(f)
print(f"Wrote eOn config to '{out_path}'")
