pychum Package

pychum.render_nwchem(pos_file: Path, settings_path: 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: Path) → str

Library function to render ORCA input from a TOML file.

Functions

render_orca

pychum.render_orca(toml_path: Path) → str

Library function to render ORCA input from a TOML file.

render_nwchem

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

Library function to render NWChem input.

Example Usage

from pychum import render_orca, render_nwchem
from pathlib import Path

# Generate ORCA input
orca_input = render_orca(Path("orca_config.toml"))
with open("calculation.inp", "w") as f:
    f.write(orca_input)

# Generate NWChem input for eOn
nwchem_input = render_nwchem(
    pos_file=Path("molecule.xyz"),
    settings_path=Path("nwchem.toml"),
    socket_address="127.0.0.1:8888",
    unix_mode=False,
    mem_in_gb=4,
)