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Abinit Analysis

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.

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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.

chatmaterials/abinit-analysis/tree/main/ commit a36dbd8385

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Frequently asked questions

npx skillmds@latest add chatmaterials/abinit-analysis