runmanager

runmanager

The Runmanager is the main entry point of the program.

It manages the queue of tasks, communicates with the rest of the program and keeps track of global state.

Classes

Name	Description
RunManager	The Runmanager is the main entry point of the program.
State	State of the system.

runmanager.RunManager(self, config)

The Runmanager is the main entry point of the program.

Manages the queue of tasks, communicates with the rest of the program and keeps track of global state.

Name	Type	Description
config	Config	The configuration object.
tasks	queue.Queue[Task]	Tasks from config.
priority_tasks	queue.Queue[Task]	Additional tasks added during the run by other tasks.
iteration	int	Current iteration.
state	State	Current state of the system.
recipe_collections	dict[str, RecipeCollection]	Dictionary of recipe collections. Keyed by the name of the reaction plugin.
latest_files	dict[str, Path]	Dictionary of latest files.
histfile	Path	Path to history file.
top		Topology object.
filehist	list[dict[str, TaskFiles]]	List of dictionaries of TaskFiles.
task_mapping		Mapping of task names to runmanager methods.
reaction_plugins	list[ReactionPlugin]	List of initialized reaction plugins used in the sequence.

Name	Description
get_latest	Returns path to latest file of given type.

runmanager.RunManager.get_latest(suffix)

Returns path to latest file of given type.

For .dat files (in general ambiguous extensions) use full file name. Errors if file is not found.

runmanager.State()

State of the system. one of IDLE, MD, REACTION, SETUP, DONE.

Name	Description
get_existing_files	Initialize latest_files with every existing file defined in config

runmanager.get_existing_files(config, section='config')

Initialize latest_files with every existing file defined in config