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.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.
Attributes
Name | Type | Description |
---|---|---|
config | Config | The configuration object. |
tasks | queue.Queue[Task] | Tasks from config. |
crr_tasks | queue.Queue[Task] | Current tasks. |
iteration | int | Current iteration. |
state | State | Current state of the system. |
recipe_collection | RecipeCollection | Collection of recipes. |
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. |
Methods
Name | Description |
---|---|
get_latest | Returns path to latest file of given type. |
get_latest
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.
State
runmanager.State()
State of the system. one of IDLE, MD, REACTION, SETUP, DONE.
Functions
Name | Description |
---|---|
get_existing_files | Initialize latest_files with every existing file defined in config |
get_existing_files
runmanager.get_existing_files(config)
Initialize latest_files with every existing file defined in config