atomate2
atomate2 copied to clipboard
BUG:Could not resolve reference
Describe the bug I am running the example of Using atomate2 with FireWorks
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)
then I launch the firework to slurm the relax 1 is good but relax 2 is FIZZLED here is the slurm log output
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
To Reproduce Steps to reproduce the behavior: follow the example of Using atomate2 with FireWorks
Provide any example files that are needed to reproduce the error, especially if the bug pertains to parsing of a file.
Expected behavior A clear and concise description of what you expected to happen. Run successfully Screenshots If applicable, add screenshots to help explain your problem.
Thank you for reporting the bug. Does it work with jobflow alone amd without using fireworks?
Thank you for reporting the bug. Does it work with jobflow alone amd without using fireworks?
It cannot work in local env
I am not sure ai understand. Can you use a jobscript to test the workflow? just for testing
I am just fllow the guide totally
Did you check that relax 1 really finished and generated the .gz files?