Add awatiable_builder decorator

[superstar54]

This PR adds an awatiable_builder decorator; the decorated function will submit an AiiDA Process and return the ProcessNode.

• The task itself will finished immediately
• The WorkGraph will wait for the return process.

Note: The user needs to use the modified submit (from aiida_workgraph.engine.utils import submit), so that the task can submit the process inside the WorkGraph without using the self.submit.

The primary purpose is to allow the WorkGraph to submit other jobs.

submission_controller using WorkGraph.

Here is an example to submit the PW calculation for a list of structures inside a AiiDA group. The maximum running process is set to 2. Similar to this example from aiida-submission-controller.

from aiida_workgraph import WorkGraph, task
from aiida import load_profile, orm
from ase.build import bulk

load_profile()

@task(outputs=[{"name": "to_submit_group"}, {"name": "submitted_group"}])
def prepare_input(cell_sizes, to_submit_group_label, submitted_group_label):
    """A function that creates a group of structures to submit.
    """
    to_submit_group, created = orm.Group.collection.get_or_create(to_submit_group_label)
    submitted_group, _ = orm.Group.collection.get_or_create(submitted_group_label)
    if created:
        for cell_size in cell_sizes:
            structure = orm.StructureData(ase=bulk("Al", a=cell_size, cubic=True))
            structure.store()
            to_submit_group.add_nodes(structure)
    return {"to_submit_group": to_submit_group, "submitted_group": submitted_group}

@task(outputs=[{"name": "should_run"}, {"name": "structure"}])
def find_next(to_submit_group, submitted_group):
    """A function that checks if there are any structures that need to be submitted.
    """
    #find the difference between the two groups
    pks = [node.pk for node in to_submit_group.nodes]
    pks2 = [node.pk for node in submitted_group.nodes]
    extras_to_run = list(set(pks).difference(pks2))

    if len(extras_to_run) == 0:
        return {"should_run": False, "structure": None}

    structure = orm.load_node(extras_to_run[0])
    
    return {"should_run": True, "structure": structure}

@task.awaitable_builder()
def submit_job(structure, code, protocol, submitted_group):
    """
    This function is responsible for submitting a task to the scheduler.
    """
    from aiida_quantumespresso.workflows.pw.base import PwBaseWorkChain
    from aiida_workgraph.engine.utils import submit

    builder = PwBaseWorkChain.get_builder_from_protocol(code,
            structure=structure,
            protocol=protocol)
    node = submit(builder)
    submitted_group.add_nodes(structure)
    return {f"structure_{structure.pk}": node}

pw_code = orm.load_code("qe-7.2-pw@localhost")

#------------------------------------------------------------------------------------------------------------
wg = WorkGraph("test_submission_controller")
prepare_input1 = wg.add_task(prepare_input, name="prepare_input",
                             to_submit_group_label="structures",
                             submitted_group_label="submitted_structures",
                             cell_sizes=(3.9, 4.0, 4.1, 4.2, 4.3, 4.4),
)
find_next1 = wg.add_task(find_next, name="find_next1", to_submit_group=prepare_input1.outputs["to_submit_group"],
                        submitted_group=prepare_input1.outputs["submitted_group"])
# Create a while zone
while1 = wg.add_task("While", name="While", conditions=find_next1.outputs["should_run"])
submit_job1 = wg.add_task(submit_job, name="submit_job", code=pw_code,
                        structure=find_next1.outputs["structure"],
                        protocol="fast",
                        submitted_group=prepare_input1.outputs["submitted_group"])
while1.children.add([submit_job1])
# Set the maximum running process is set to 2
wg.max_number_jobs = 2
#------------------------------------------------------------------------------------------------------------
wg.submit()

WorkGraph

Timeline

We can see that the maximum number of running processes is 2 for all the time.

The examples can be found here:https://github.com/superstar54/aiida-submission-controller/blob/feature/workgraph/examples/workgraph_group.py

[codecov-commenter]

Codecov Report

Attention: Patch coverage is 34.32836% with 44 lines in your changes missing coverage. Please review.

Project coverage is 79.08%. Comparing base (5937b88) to head (7f5acd2).
Report is 50 commits behind head on main.

Files	Patch %	Lines
aiida_workgraph/engine/utils.py	39.39%	20 Missing ⚠️
aiida_workgraph/engine/workgraph.py	29.16%	17 Missing ⚠️
aiida_workgraph/decorator.py	30.00%	7 Missing ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##             main     #239      +/-   ##
==========================================
+ Coverage   75.75%   79.08%   +3.33%     
==========================================
  Files          70       65       -5     
  Lines        4615     4959     +344     
==========================================
+ Hits         3496     3922     +426     
+ Misses       1119     1037      -82     

Flag	Coverage Δ
python-3.11	79.00% <34.32%> (+3.34%)	⬆️
python-3.9	79.04% <34.32%> (+3.30%)	⬆️

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[superstar54]

Hi @mbercx , I've created a submission controller using WorkGraph. Could you please review the example above and let me know if it makes sense to you? I'd appreciate your feedback.