pychum.main

Functions

render_orca(→ str)

Library function to render ORCA input from a TOML file.

render_nwchem(→ str)

Library function to render NWChem input.

Module Contents

pychum.main.render_orca(toml_path: pathlib.Path) → str[source]

Library function to render ORCA input from a TOML file.

pychum.main.render_nwchem(pos_file: pathlib.Path, settings_path: pathlib.Path, socket_address: str, unix_mode: bool, mem_in_gb: int, real_atoms: bool = False) → str[source]

Library function to render NWChem input.