Qe Workflows

Ocupación

Categorías

Testing

Never silently invent:

• .UPF filenames, versions, or pseudo families
• whether a system should be fixed occupations or smearing when the class is unclear
• a band path without a real source
• whether missing QE scratch data can be reconstructed when it is gone

Workflow

1. Classify the request

• Setup: generate or edit QE inputs and stage layout.
• Review: inspect an existing QE directory and summarize status.
• Recovery: identify the likely failure mode and recommend the smallest safe restart.

2. Gather the minimum viable context

Before recommending settings, establish:

• structure source and whether the system is bulk, slab, or molecule-in-box
• target observable: relaxed geometry, total energy, DOS, or band structure
• pseudo policy and whether a standard pseudo family already exists
• whether the system is metallic, insulating, magnetic, or unknown
• scheduler environment and scratch handling

3. Use the bundled helpers

• scripts/make_qe_inputs.py Generate conservative scf, relax, dos, projwfc, or band workflow skeletons.
• scripts/check_qe_job.py Check one QE directory or staged workflow root for missing inputs and pseudo or restart dependencies.
• scripts/summarize_qe_run.py Summarize a QE run using the input and pw.x output.
• scripts/recommend_qe_recovery.py Turn incomplete or failed QE runs into concrete restart and recovery guidance.
• scripts/export_status_report.py Export a shareable markdown status report from a QE run or staged workflow.
• scripts/export_input_suggestions.py Export conservative QE input snippets based on detected recovery patterns.

4. Load focused references only when needed

• QE workflow and file guidance: references/qe.md
• convergence planning: references/convergence.md
• QE failures and restarts: references/failure-modes.md
• scheduler notes: references/schedulers.md

5. Deliver an auditable answer

Whenever you recommend edits or restarts, include:

• the assumed task and parent-child stage relationship
• unresolved physics choices the user must still confirm
• exact files changed or generated
• what scratch or output artifacts must exist before the next stage can run

Guardrails

• DOS and band workflows are dependent child calculations, not first calculations.
• Keep prefix, pseudo_dir, and outdir consistent across related stages.
• If the workflow depends on scratch data that is gone, say plainly that the parent stage may need to rerun.
• If the band path is unresolved, say so instead of fabricating one.

Quality bar

• Prefer conservative defaults over flashy guesses.
• Distinguish QE syntax advice from material-specific physics advice.
• Diagnose from the actual logs when logs are available.