Generators for NWChem

NWChem Input Generator

This tool generates a complete NWChem input file (.nwi) compatible with EON’s SocketNWChemPot. It merges atom types from a geometry file (e.g., .con) with settings defined in an eonclient configuration file.

Usage

$ python -m rgpycrumbs.cli eon generate-nwchem-input --help
/home/runner/work/rgpycrumbs/rgpycrumbs/.pixi/envs/docs/bin/python: Error while finding module specification for 'rgpycrumbs.cli' (ModuleNotFoundError: No module named 'rgpycrumbs')

API Reference

For developer details and source code see rgpycrumbs.eon.generate_nwchem_input.