abinit-workflows

Standalone skill for ABINIT setup, staged workflow organization, output review, and restart handling.

What This Skill Covers

• gs, relax, nscf, dos, and band workflow skeletons
• checks for missing .abi inputs, missing pseudo references, and broken restart dependencies
• quick summaries from .abo-style outputs
• recovery recommendations for child stages missing DEN or WFK artifacts
• conservative scheduler-script generation for Slurm and PBS

What It Does Not Do

• it does not invent pseudopotential filenames or versions
• it does not guess spin, +U, SOC, or k-path choices without explicit context
• it does not claim a DEN or WFK restart is safe when the parent state is unclear

Install

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

Local Validation

python3 -m py_compile scripts/*.py
npx skills add . --list
python3 scripts/make_abinit_inputs.py /tmp/abinit-test --task band --scheduler none
python3 scripts/check_abinit_job.py /tmp/abinit-test
python3 scripts/recommend_abinit_recovery.py fixtures/missing-restart
python3 scripts/export_recovery_plan.py fixtures/missing-restart
python3 scripts/export_status_report.py fixtures/missing-restart
python3 scripts/export_input_suggestions.py fixtures/missing-restart
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 abinit-workflows"
git tag v0.1.0