pychum.engine.eon¶

Submodules¶

Classes¶

`NWChemAtom`
`NWChemSocketConfig`
`NWChemRenderer`

Package Contents¶

class pychum.engine.eon.NWChemAtom[source]¶

symbol: str¶

x: float¶

y: float¶

z: float¶

class pychum.engine.eon.NWChemSocketConfig[source]¶

atoms: list[NWChemAtom]¶

settings_path: pathlib.Path¶

socket_address: str¶

unix_mode: bool = False¶

mem_in_gb: int = 2¶

output_path: pathlib.Path¶

class pychum.engine.eon.NWChemRenderer(config: pychum.engine.eon._dataclasses.NWChemSocketConfig)[source]¶

config¶

env¶

render(template_name: str)[source]¶