Source code for meld.runner

Package for running MELD simulations in OpenMM

from typing import Optional

from meld import interfaces
from meld.system import options

[docs]def get_runner( system: interfaces.ISystem, options: options.RunOptions, comm: Optional[interfaces.ICommunicator], platform: str, ): """ Get the runner for the system Args: system: system to run options: options for run comm: communicator for run platorm: platform to run on [Reference, CPU, CUDA] Returns: the runner """ if options.runner == "openmm": import meld.runner.openmm_runner return meld.runner.openmm_runner.OpenMMRunner( system, options, communicator=comm, platform=platform ) elif options.runner == "fake_runner": import meld.runner.fake_runner return meld.runner.fake_runner.FakeSystemRunner(system, options, comm) else: raise RuntimeError(f"Unknown type of runner: {options.runner}")