generate-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.

rgpycrumbs eon generate-nwchem-input

Generate an NWChem input file for use with the eOn SocketNWChemPot.

Usage

rgpycrumbs eon generate-nwchem-input [OPTIONS]

Options

--pos-file <pos_file>

Path to the input geometry file (e.g., in eOn .con format).

Default:

PosixPath('pos.con')

--config <config>

Path to the eonclient config.ini file to read settings from.

Default:

PosixPath('config.ini')

-o, --output <output>

Name of the final NWChem input file to be generated.

Default:

PosixPath('nwchem_socket.nwi')

Usage

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

  Generate an NWChem input file for use with the eOn SocketNWChemPot.

Options:
  --pos-file FILE    Path to the input geometry file (e.g., in eOn .con
                     format).  [default: pos.con]
  --config FILE      Path to the eonclient config.ini file to read settings
                     from.  [default: config.ini]
  -o, --output PATH  Name of the final NWChem input file to be generated.
                     [default: nwchem_socket.nwi]
  -h, --help         Show this message and exit.

API Reference

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