qe-workflows

Standalone skill for Quantum ESPRESSO workflow setup, review, convergence checks, and restart handling.

What This Skill Covers

• scf, relax, dos, projwfc, and band workflow skeletons
• directory checks for missing inputs, missing .UPF references, and broken staged dependencies
• quick summaries from QE input and pw.x output
• recovery recommendations for incomplete or non-converged runs
• conservative scheduler-script generation for Slurm and PBS

What It Does Not Do

• it does not guess .UPF filenames, pseudo families, or ecutwfc and ecutrho policies without context
• it does not fabricate a band path for unknown structures
• it does not pretend missing QE scratch trees can always be recovered

Install

npx skills add chatmaterials/qe-workflows -g -y

Local Validation

python3 -m py_compile scripts/*.py
npx skills add . --list
python3 scripts/make_qe_inputs.py /tmp/qe-test --task band --species 'Si:28.0855:Si.UPF' --scheduler none
python3 scripts/check_qe_job.py /tmp/qe-test
python3 scripts/recommend_qe_recovery.py fixtures/scf-not-converged
python3 scripts/export_recovery_plan.py fixtures/scf-not-converged
python3 scripts/export_status_report.py fixtures/scf-not-converged
python3 scripts/export_input_suggestions.py fixtures/scf-not-converged
python3 scripts/run_regression.py

First Release Checklist

1. Initialize a fresh repository from this directory.
2. Run the local validation commands from this directory.
3. Commit the repo root as the first release candidate.
4. Tag the first release, for example v0.1.0.

Suggested First Commit

git init
git add .
git commit -m "Initial release of qe-workflows"
git tag v0.1.0