HADDOCK3 MPI Run

MPI-wrapper for executing pickled CNSJobs created by libmpi.

This was developed for use of lbimpi but it might be useful in some specific

scenario as a cli.

For more information please refer to the README.md in the examples folder.

Usage:

haddock3-mpitask -h
haddock3-mpitask tasks.pkl

haddock.clis.cli_mpi.cli(ap: ArgumentParser, main: Callable[[...], None]) → None

Command-line interface entry point.

haddock.clis.cli_mpi.get_mpi()

Lazy load MPI and COMM.

haddock.clis.cli_mpi.load_args(ap: ArgumentParser) → Namespace

Load argument parser args.

haddock.clis.cli_mpi.main(pickled_tasks: str | Path) → None

Execute the tasks.

haddock.clis.cli_mpi.maincli() → None

Execute main client.

haddock.clis.cli_mpi.split_tasks(task_l: list[AnyT], n: int) → list[list[AnyT]]

Split tasks into equal lenght chunks.