rgpycrumbs.eon.generate_nwchem_input¶

Generate NWChem input files from eOn configuration and structures.

Added in version 0.0.2.

Functions¶

main(pos_file, config, output)

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

Module Contents¶

rgpycrumbs.eon.generate_nwchem_input.main(pos_file: pathlib.Path, config: pathlib.Path, output: pathlib.Path)[source]¶: Generate an NWChem input file for use with the eOn SocketNWChemPot.