AiiDA Job Management

Listing Jobs

# Show running processes
verdi process list
 
# Show all processes (including finished)
verdi process list -a
 
# Filter by process label (wildcards supported)
verdi process list -L %Base% -a -p 30
 
# Show only failed jobs
verdi process list -X
 
# Limit results
verdi process list -a -l 50

Useful options:

-p, --past-days — only show jobs from last N days
-L, --process-label — filter by label (supports % wildcards)
-S, --process-state — filter by state: created, running, waiting, finished, excepted, killed
-X, --failed — show only failed jobs
-G, --group — only jobs in a specific group

Troubleshooting

Get detailed report for a specific job:

verdi process report NODE_ID

Querying Data with QueryBuilder

Basic query — find failed calculations in a group

from aiida.orm import QueryBuilder, Group, WorkChainNode
 
q = QueryBuilder()
q.append(Group, tag='g', filters={'label': 'castep-nmr/relax'})
q.append(Node, tag='structure', with_group='g')
q.append(WorkChainNode, tag='w', project=['*'], filters={'attributes.exit_status': {"!=": 0}})

Filter by code

from aiida.orm import Code
 
q.append(Code, project=['*'], with_outgoing='w', filters={'id': 1632})

Display results

res = q.all()
for s, w, c in res:
    print(s.get_pymatgen().composition, w, c.computer.label)

Reference: QueryBuilder tutorial

Fixing Failed Calculations

Simply resubmit with corrected parameters. AiiDA keeps the full provenance — the failed run stays in the graph, and the new run links to it.

🤖 AI Agent for Job Management

This is where AI agents really shine. Instead of memorizing QueryBuilder syntax or verdi flags:

Example prompts for your AI agent:

What you want	What to tell the agent
Check failed jobs	”Show all failed AiiDA jobs from the past 7 days”
Debug a failure	”Job 1234 failed, check `verdi process report 1234` and suggest a fix”
Query results	”Find all CASTEP relaxation calculations that finished successfully and give me the energies”
Resubmit	”Resubmit job 1234 with twice the walltime”
Count jobs	”How many VASP jobs are currently running on Fornax?”

Workflow with an AI agent:

Ask the agent to check your job status
Share any error messages or verdi process report output
Get a diagnosis and fix suggestion
Let the agent write the corrected submission script

💡 Pro tip: AI agents can also generate complex QueryBuilder queries from natural language. Just describe what data you need — the agent handles the syntax.

🎓 Intranet

Explorer