pylammpsmpi.wrapper.extended module

class pylammpsmpi.wrapper.extended.LammpsLibrary(cores: int = 1, oversubscribe: bool = False, working_directory: str = '.', hostname_localhost: bool | None = None, client: Any = None, cmdargs: list[str] | None = None, executor: BaseExecutor | None = None)

Bases: object

Top level class which manages the lammps library provided by LammpsBase

Parameters:

  • cores (int) – Number of CPU cores to use for Lammps simulation (default: 1)

  • oversubscribe (bool) – Whether to oversubscribe CPU cores (default: False)

  • working_directory (str) – Path to the working directory (default: “.”)

  • client – Client object for distributed computing (default: None)

  • cmdargs – Additional command line arguments for Lammps (default: None)

  • executor – Executor to use for parallel execution (default: None)

close() → None

Close the Lammps simulation