Abinit analysis

Agent skill for ABINIT result analysis, including energies, DOS, bands, and compact reports.

Install

npx -y skills add chatmaterials/abinit-analysis

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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.

SKILL.md

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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.