ORCA Input Generator

Author:

Rohit Goswami

ORCA Input Generator

This tool generates a complete ORCA input file from a TOML configuration. It leverages the pychum library for templating and data structures.

Usage

$ python -m rgpycrumbs.cli orca generate-orca-input --help
--> Dispatching to: /home/runner/work/rgpycrumbs/rgpycrumbs/.pixi/envs/docs/bin/python /home/runner/work/rgpycrumbs/rgpycrumbs/rgpycrumbs/orca/generate_orca_input.py --help
Usage: generate_orca_input.py [OPTIONS] TOML_PATH

  Render an Orca input file from a TOML configuration using pychum.

  TOML_PATH is the path to the TOML configuration file.

Options:
  -o, --output PATH  Output file name (default is "orca.inp").
  --help             Show this message and exit.

Reference

rgpycrumbs.orca.generate_orca_input.