mdse.rm.runmanager

Classes

RunManager([simulation_config])

Manages settings, I/O, and execution of molecular dynamics simulations.

class mdse.rm.runmanager.RunManager(simulation_config=None)

Bases: object

Manages settings, I/O, and execution of molecular dynamics simulations.

This class allows for initializing multiple simulations based on configuration, attaching output destinations, executing the simulations, and writing results.

Parameters:: simulation_config (list, optional) – A list of dictionaries where each dictionary contains configuration parameters for a simulation. Defaults to None.

md_simulations

A list of SimulationManager instances representing simulations to run.

Type:: list

outputs

A list of output destinations (e.g., file paths) where results can be written.

Type:: list

attach_output(**kwargs)

Attaches output destinations to the RunManager.

Currently supports attaching file paths for writing results.

Keyword Arguments:: file (str, optional) – Path to the file where simulation results should be written.

run_npt_simulations(): Executes all simulations managed by this RunManager.

run_nve_simulations(): Executes all simulations managed by this RunManager.

run_nvt_simulations(): Executes all simulations managed by this RunManager.

write_results()

Writes the results of simulations to the attached output destinations.

This method is a placeholder and should be implemented to handle writing simulation results (e.g., to files or other storage).