#!/usr/bin/env python3
# /// script
# requires-python = ">=3.11"
# dependencies = [
# "click",
# "rich",
# "pychum",
# ]
# ///
import logging
import sys
from pathlib import Path
import click
from pychum import render_orca
from rich.logging import RichHandler
# --- Logging Configuration ---
logging.basicConfig(
level=logging.INFO,
format="%(message)s",
datefmt="[%X]",
handlers=[RichHandler(rich_tracebacks=True, markup=True)],
)
@click.command()
@click.argument("toml_path", type=click.Path(exists=True))
@click.option(
"--output",
"-o",
default=None,
type=click.Path(),
is_flag=False,
flag_value="orca.inp",
help='Output file name (default is "orca.inp").',
)
[docs]
def main(toml_path, output):
"""
Render an Orca input file from a TOML configuration using pychum.
TOML_PATH is the path to the TOML configuration file.
"""
try:
rendered_output = render_orca(Path(toml_path))
if output is not None:
with open(output, "w") as file:
file.write(rendered_output)
click.echo(f"Rendered ORCA input file written to '{output}'")
else:
click.echo(rendered_output)
except Exception as e:
logging.critical(f"Error rendering ORCA input: {e}")
sys.exit(1)
if __name__ == "__main__":
main()
