feature/SOF 7894 2

[VsevolodX]

• update: name in key
• chore: add labels
• chore: name in
• chore: fix qe scf
• chore: fix qe scf
• chore: remove plot

Summary by CodeRabbit

Release Notes

• Documentation
  • Updated Quantum Espresso SCF workflow example with enhanced configuration procedures.
  • Removed energy visualization from the example workflow output.

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ℹ️ Recent review info

⚙️ Run configuration

Configuration used: defaults

Review profile: CHILL

Plan: Pro

Run ID: a00b9dc4-b259-492f-abee-65564c67d809

📥 Commits

Reviewing files that changed from the base of the PR and between 5f3a317 and ccc8942.

📒 Files selected for processing (1)

• examples/workflow/qe_scf_calculation.ipynb

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📝 Walkthrough

Walkthrough

The QE SCF calculation example notebook is updated to modernize its workflow API usage. The bash script is refactored to explicitly download the pseudopotential via curl, load modules, and redirect output. Template initialization switches to WorkflowStandata.get_by_name_first_match() for dynamic lookup. Job creation adds a _material field, and job monitoring is simplified by removing timeout arguments. The energy plotting cell is removed.

Changes

Quantum Espresso SCF Workflow Example

Layer / File(s)	Summary
Bash script execution and workflow template initialization examples/workflow/qe_scf_calculation.ipynb	The embedded bash script is updated to use curl for pseudopotential download, explicitly load the Espresso module, invoke pw.x via $EXEC_CMD, and redirect output to pw.out. Workflow initialization switches from loading a local JSON template file to using WorkflowStandata.get_by_name_first_match(...) with direct script injection.
Job creation payload and async job monitoring examples/workflow/qe_scf_calculation.ipynb	Job creation payload adds a _material: "null" field to JOB_BODY. The wait_for_jobs_to_finish_async(...) call is simplified by removing explicit timeout and interval arguments.
Energy plotting cell removal examples/workflow/qe_scf_calculation.ipynb	The matplotlib cell that plotted the extracted energy series against iteration steps is removed.

Estimated code review effort

🎯 2 (Simple) | ⏱️ ~10 minutes

Possibly related PRs

• Exabyte-io/api-examples#301: Both PRs modify examples/workflow/qe_scf_calculation.ipynb's job-waiting behavior by switching or adjusting usage of wait_for_jobs_to_finish_async.
• Exabyte-io/api-examples#303: Both PRs modify the SCF workflow to call wait_for_jobs_to_finish_async without explicit timeout and adjust pw.out handling to match redirected output.

Suggested reviewers

• timurbazhirov

Poem

🐰 A rabbit hopped through the notebook with glee,
Replaced template files with dynamic decree,
Curl down the pseudos, redirect with care,
Job payloads trimmed, async waits pruned fair,
The plot was removed—cleaner workflows we share! 🌟

✨ Finishing Touches

🧪 Generate unit tests (beta)

• Create PR with unit tests
• Commit unit tests in branch feature/SOF-7894-2

Warning

There were issues while running some tools. Please review the errors and either fix the tool's configuration or disable the tool if it's a critical failure.

🔧 Ruff (0.15.12)

examples/workflow/qe_scf_calculation.ipynb

Unexpected end of JSON input

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