wanniertools-analysis

Standalone skill for WannierTools post-processing, model handoff checks, and topological analysis setup.

What This Skill Covers

• wt.in template generation for bulk-band, surface-state, Fermi-arc, and Wilson-loop tasks
• checks for missing wannier90_hr.dat references and unedited placeholders
• quick summaries from WT.out and generated post-processing outputs
• recovery recommendations for missing models or placeholder analysis setups

What It Does Not Do

• it does not pretend a bad Wannier model becomes trustworthy after post-processing
• it does not invent surface orientations or occupied-band counts without explicit context
• it does not guess physically meaningful k-planes for the user

Install

npx skills add chatmaterials/wanniertools-analysis -g -y

Local Validation

python3 -m py_compile scripts/*.py
npx skills add . --list
python3 scripts/make_wanniertools_input.py /tmp/wt-test --task bulk-band --num-occupied 16
python3 scripts/check_wanniertools_case.py /tmp/wt-test
python3 scripts/recommend_wanniertools_recovery.py fixtures/missing-hr
python3 scripts/export_recovery_plan.py fixtures/missing-hr
python3 scripts/export_status_report.py fixtures/missing-hr
python3 scripts/export_input_suggestions.py fixtures/missing-hr
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 wanniertools-analysis"
git tag v0.1.0