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: uv run /home/runner/work/rgpycrumbs/rgpycrumbs/rgpycrumbs/orca/generate_orca_input.py --help
Error: 'uv' command not found. Is it installed?

Reference

rgpycrumbs.orca.generate_orca_input.