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chatmaterials/abinit-analysis

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abinit-analysis

Standalone skill for post-run ABINIT result analysis and multi-run comparison.

Install

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

Local Validation

python3 -m py_compile scripts/*.py
npx skills add . --list
python3 scripts/analyze_abinit_result.py fixtures/completed --json
python3 scripts/compare_abinit_results.py fixtures/compare/alpha fixtures/compare/beta --json
python3 scripts/analyze_abinit_dos.py fixtures/completed --json
python3 scripts/analyze_abinit_band.py fixtures/completed --json
python3 scripts/export_analysis_report.py fixtures/completed
python3 scripts/run_regression.py

About

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

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MIT license

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