4.1. ligandparam.stages.initialize

class ligandparam.stages.initialize.StageInitialize(stage_name: str, main_input: Path | str, cwd: Path | str, *args, **kwargs)[source]

Methods

`add_required`(filename)	Add a required file to the stage.
`execute`([dry_run, nproc, mem])	Execute the Gaussian calculations.
`list_files_in_directory`(directory)	List all the files in a directory.

append_stage
clean

execute(dry_run=False, nproc: int | None = None, mem: int | None = None) → Any[source]

Execute the Gaussian calculations.

Parameters:: dry_run (bool, optional) – If True, the stage will not be executed, but the function will print the commands that would
Return type:: None