def test_keyword_args_passing(adapter_client_fixture, cores_per_task,
memory_per_task, scratch_dir):
if scratch_dir == "tmpdir":
temp_directory = tempfile.TemporaryDirectory()
scratch_dir = temp_directory.name
psi4_mem_buffer = 0.95 # Memory consumption buffer on psi4
adapter_client = adapter_client_fixture
task_id = "uuid-{}-{}".format(cores_per_task, memory_per_task)
tasks = [ # Emulate the QueueManager test function
{
"id": task_id,
"spec": {
"function":
"qcengine.compute",
"args": [{
"molecule": ptl.data.get_molecule("hooh.json"),
"driver": "energy",
"model": {
"method": "HF",
"basis": "sto-3g"
},
"keywords": {},
}, "psi4"],
"kwargs": {}
},
"parser": "single",
"tag": "other"
}
]
# Spin up a test queue manager
manager = QueueManager(None,
adapter_client,
cores_per_task=cores_per_task,
memory_per_task=memory_per_task,
scratch_directory=scratch_dir)
# Operate on the adapter since there is no backend QCF Client
manager.queue_adapter.submit_tasks(tasks)
manager.queue_adapter.await_results()
ret = manager.queue_adapter.acquire_complete()
assert len(ret) == 1
# Not all return objects, TOFIX
if hasattr(ret[task_id], "dict"):
ret = ret[task_id].dict()
else:
ret = ret[task_id]
assert ret["success"], ret["error"]["error_message"]
provenance = ret["provenance"]
if cores_per_task is not None:
assert provenance["nthreads"] == cores_per_task
if memory_per_task is not None:
assert provenance["memory"] == pytest.approx(memory_per_task *
psi4_mem_buffer)
if scratch_dir is not None:
assert manager.queue_adapter.qcengine_local_options[
"scratch_directory"] == scratch_dir
def test_cores_per_rank(adapter_client_fixture, caplog):
manager = QueueManager(None,
adapter_client_fixture,
nodes_per_task=2,
cores_per_rank=2)
# Check that ``cores_per_rank`` is set in local properties
assert manager.queue_adapter.qcengine_local_options.get(
"cores_per_rank") == 2
def test_node_parallel(adapter_client_fixture, caplog):
# Make sure to grab the warnings
caplog.set_level(logging.WARNING)
# Set up the queue manager
manager = QueueManager(None, adapter_client_fixture, nodes_per_task=2)
# Initializer should warn users about non-node-parallel codes
assert "Program rdkit is not node parallel" in caplog.text
# Check that ``nnodes`` is set in local properties
assert manager.queue_adapter.qcengine_local_options.get("nnodes") == 2