rgpycrumbs.eon.generate_nwchem_input

Functions

generate_nwchem_input(pos_path, settings_path, ...)

Generates a complete NWChem input file by combining atom types from a .con

main(pos_file, config, output)

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

Module Contents

rgpycrumbs.eon.generate_nwchem_input.generate_nwchem_input(pos_path: pathlib.Path, settings_path: pathlib.Path, socket_address: str, *, unix_mode: bool, mem_in_gb: int, output_path: pathlib.Path)[source]

Generates a complete NWChem input file by combining atom types from a .con file with a user-provided settings file.

Args:

pos_path: Path to the input geometry file (e.g., pos.con). settings_path: Path to the user’s NWChem settings file. socket_address: The address for the socket (path for UNIX, host:port for TCP). unix_mode: Boolean indicating if a UNIX socket should be used. mem_in_gb: Memory to allocate for the NWChem calculation in Gigabytes. output_path: The path for the generated NWChem input file.

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.