pychum

Submodules

• pychum._base
• pychum.engine
• pychum.main
• pychum.units

Functions

render_nwchem(→ str)	Library function to render NWChem input.
render_orca(→ str)	Library function to render ORCA input from a TOML file.

Package Contents

pychum.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

Library function to render NWChem input.

pychum.render_orca(toml_path: pathlib.Path) → str

Library function to render ORCA input from a TOML file.