#!/usr/bin/env python3
"""Generate NWChem input files from eOn configuration and structures.
.. versionadded:: 0.0.2
"""
# /// script
# requires-python = ">=3.11"
# dependencies = [
# "ase>=3.25",
# "click>=8.2.1",
# "rich",
# "pychum",
# ]
# ///
import configparser
import logging
import sys
from pathlib import Path
import click
from pychum import render_nwchem
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(context_settings={"help_option_names": ["-h", "--help"]})
@click.option(
"--pos-file",
type=click.Path(exists=True, dir_okay=False, path_type=Path),
default=Path("pos.con"),
show_default=True,
help="Path to the input geometry file (e.g., in eOn .con format).",
)
@click.option(
"--config",
type=click.Path(exists=True, dir_okay=False, path_type=Path),
default=Path("config.ini"),
show_default=True,
help="Path to the eonclient config.ini file to read settings from.",
)
@click.option(
"--output",
"-o",
type=click.Path(path_type=Path),
default=Path("nwchem_socket.nwi"),
show_default=True,
help="Name of the final NWChem input file to be generated.",
)
[docs]
def main(pos_file: Path, config: Path, output: Path):
"""Generate an NWChem input file for use with the eOn SocketNWChemPot."""
logging.info(f"Reading settings from [cyan]{config}[/cyan]")
try:
ini_parser = configparser.ConfigParser()
ini_parser.read(config)
settings_section = "SocketNWChemPot"
# Read all required settings, providing the same defaults as the C++ code.
settings_path_str = ini_parser.get(
settings_section, "nwchem_settings", fallback="nwchem_settings.nwi"
)
settings_path = Path(settings_path_str)
logging.info(f"Using NWChem settings file: [yellow]{settings_path}[/yellow]")
mem_in_gb = ini_parser.getint(settings_section, "mem_in_gb", fallback=2)
logging.info(f"Setting memory to: [yellow]{mem_in_gb} GB[/yellow]")
is_unix_mode = ini_parser.getboolean(
settings_section, "unix_socket_mode", fallback=False
)
if is_unix_mode:
socket_address = ini_parser.get(
settings_section, "unix_socket_path", fallback="eon_nwchem"
)
logging.info(
f"Mode: [yellow]UNIX[/yellow], Socket Name: [yellow]{socket_address}[/yellow]"
)
else:
host = ini_parser.get(settings_section, "host", fallback="127.0.0.1")
port = ini_parser.get(settings_section, "port", fallback="9999")
socket_address = f"{host}:{port}"
logging.info(
f"Mode: [yellow]TCP/IP[/yellow], Address: [yellow]{socket_address}[/yellow]"
)
rendered_output = render_nwchem(
pos_file=pos_file,
settings_path=settings_path,
socket_address=socket_address,
unix_mode=is_unix_mode,
mem_in_gb=mem_in_gb,
)
with open(output, "w") as f:
f.write(rendered_output)
logging.info("[bold green]Success![/bold green] NWChem input file generated.")
except Exception as e:
logging.critical(f"Error generating NWChem input: {e}")
sys.exit(1)
if __name__ == "__main__":
main()
