| name | abinit-analysis |
| description | Use when the task is to analyze completed or partially completed ABINIT results, including extracting total energies, convergence or restart status, comparing multiple ABINIT runs, and summarizing .abo outputs. |
ABINIT Analysis
Use this skill for post-run ABINIT result analysis rather than workflow setup.
When to use
- analyze a completed or incomplete ABINIT run
- compare energies across multiple ABINIT directories
- summarize status from
.abi and .abo
- write a compact report from existing ABINIT results
Use the bundled helpers
scripts/analyze_abinit_result.py
Summarize a single ABINIT result directory.scripts/compare_abinit_results.py
Compare multiple ABINIT result directories by energy and status.scripts/analyze_abinit_dos.py
Extract DOS-oriented summary data from ABINIT DOS output.scripts/analyze_abinit_band.py
Extract band-gap-oriented summary data from ABINIT band output.scripts/export_analysis_report.py
Export a markdown analysis report from an ABINIT result directory.
Guardrails
- Do not claim comparability when restart dependencies differ or runs are incomplete.
- Distinguish extracted quantities from scientific interpretation.
