""" Stop the workflow when this module is reached. This allows users to execute only a certain initial part of the workflow without having to comment/uncomment the unwanted lines. Examples -------- Consider the following config file example:: [topoaa] (...) [rigidbody] (...) [exit] # <- workflow will stop here [flexref] (...) The workflow will stop at ``[exit]`` and ``[flexref]`` will not be performed. You can also use this option combined with ``--restart`` and ``--extend-run``. See examples in ``examples/docking-protein-protein/*-exit-test.cfg`` files. """ import shutil from pathlib import Path from haddock.core.defaults import MODULE_DEFAULT_YAML from haddock.core.exceptions import HaddockTermination from haddock.core.typing import Any, FilePath from haddock.modules import BaseHaddockModule RECIPE_PATH = Path(__file__).resolve().parent DEFAULT_CONFIG = Path(RECIPE_PATH, MODULE_DEFAULT_YAML) class HaddockModule(BaseHaddockModule): """Stop the workflow when this module is reached.""" name = RECIPE_PATH.name def __init__( self, order: int, path: Path, *ignore: Any, init_params: FilePath = DEFAULT_CONFIG, **everything: Any, ) -> None: super().__init__(order, path, init_params) @classmethod def confirm_installation(cls) -> None: """Confirm if contact executable is compiled.""" return def _run(self) -> None: # removes the `exit` step folder self.log(self.params["message"]) shutil.rmtree(Path.cwd()) error = HaddockTermination() raise error