I have post it to github issue and I find there is a more active community So I post it here
When I follow the instruction of the example Using atomate2 with FireWorks, An error occurred.
here is the code:
from fireworks import LaunchPad
from atomate2.vasp.flows.core import RelaxBandStructureMaker
from atomate2.vasp.powerups import add_metadata_to_flow
from jobflow.managers.fireworks import flow_to_workflow
from pymatgen.core import Structure
# construct a rock salt MgO structure
mgo_structure = Structure(
lattice=[[0, 2.13, 2.13], [2.13, 0, 2.13], [2.13, 2.13, 0]],
species=["Mg", "O"],
coords=[[0, 0, 0], [0.5, 0.5, 0.5]],
)
# make a band structure flow to optimise the structure and obtain the band structure
bandstructure_flow = RelaxBandStructureMaker().make(mgo_structure)
# (Optional) add metadata to the flow task document.
# Could be useful to filter specific results from the database.
# For e.g., adding material project ID for the compound, use following lines
bandstructure_flow = add_metadata_to_flow(
flow=bandstructure_flow,
additional_fields={"mp_id": "mp-190"},
)
# convert the flow to a fireworks WorkFlow object
wf = flow_to_workflow(bandstructure_flow)
# submit the workflow to the FireWorks launchpad
lpad = LaunchPad.auto_load()
lpad.add_wf(wf)
the jobs submitted to the fireworks when I run this code with python and I use qlaunch to run jobs on slurm.
the relax1 job is successful and relax2 job is FIZZLED
here is the log of slurm:
successfully loaded your custom FW_config.yaml!
2024-05-08 12:22:42,276 INFO Hostname/IP lookup (this will take a few seconds)
2024-05-08 12:22:42,289 INFO Launching Rocket
2024-05-08 12:22:50,078 INFO RUNNING fw_id: 4 in directory: /home/lhj/fireworks_job/block_2024-05-08-03-17-33-711137/launcher_2024-05-08-04-22-10-600268
2024-05-08 12:22:50,139 INFO Task started: {{jobflow.managers.fireworks.JobFiretask}}.
2024-05-08 12:22:50,157 INFO Starting job - relax 2 (e9f116fe-9978-4149-b948-b684f56cd70a)
Traceback (most recent call last):
File "/opt/venv/atomate2/lib/python3.10/site-packages/fireworks/core/rocket.py", line 261, in run
m_action = t.run_task(my_spec)
File "/opt/venv/atomate2/lib/python3.10/site-packages/jobflow/managers/fireworks.py", line 175, in run_task
response = job.run(store=store)
File "/opt/venv/atomate2/lib/python3.10/site-packages/jobflow/core/job.py", line 572, in run
self.resolve_args(store=store)
File "/opt/venv/atomate2/lib/python3.10/site-packages/jobflow/core/job.py", line 678, in resolve_args
resolved_args = find_and_resolve_references(
File "/opt/venv/atomate2/lib/python3.10/site-packages/jobflow/core/reference.py", line 473, in find_and_resolve_references
resolved_references = resolve_references(
File "/opt/venv/atomate2/lib/python3.10/site-packages/jobflow/core/reference.py", line 361, in resolve_references
resolved_references[ref] = ref.resolve(
File "/opt/venv/atomate2/lib/python3.10/site-packages/jobflow/core/reference.py", line 166, in resolve
raise ValueError(
ValueError: Could not resolve reference - cbb683d0-bcdc-4084-a3fa-40c98435dc47 not in store or index=None, cache={'cbb683d0-bcdc-4084-a3fa-40c98435dc47': {}}
2024-05-08 12:22:50,356 INFO Rocket finished
How to avoid this problem？