q734738781/cp2k-run-analysis
skills/dynamics/cp2k-run-analysis/SKILL.md
Use this skill for generic CP2K run-health analysis after cp2k_execute, without replacing property-specific parsers.
$ install --global
skillsauthnpx skillsauth add q734738781/CatMaster cp2k-run-analysisInstall this skill globally with one command. Works with Claude Code, Cursor, and Windsurf.
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SKILL.md
- name:
- cp2k-run-analysis
- description:
- Use this skill for generic CP2K run-health analysis after cp2k_execute, without replacing property-specific parsers.
- allowed-tools:
- cp2k_output_summary md_trajectory_summary analyze_trajectory execute
cp2k-run-analysis
Overview
Use this skill for reusable CP2K evidence: completion, wrapper status, output files, energies, SCF markers, optimization/frequency markers, and AIMD energy/trajectory health.
Quick Start
- Run
cp2k_output_summaryon the CP2K result directory or batch root. - For AIMD, run
md_trajectory_summaryon the result directory. - For DOS, charges, band structures, or custom properties, write a focused parser for the exact file requested.
Allowed tools
cp2k_output_summarymd_trajectory_summaryanalyze_trajectoryexecute
Workflow
1. Separate run health from scientific interpretation
cp2k_output_summarycan report reusable run evidence.- It must not be treated as a DOS, charge, band, PLUMED, or reaction-barrier analyzer.
2. Inspect common artifacts
- Check
cp2k_summary.json,status.json,job.out, CP2K.enerfiles, trajectories, restart files, and generated property files. - Report exact files parsed.
3. Escalate to focused scripts when needed
- Use focused scripts for property files whose layout depends on the requested CP2K section.
- Keep parser outputs under
scripts/or an analysis directory and report their paths.
Method-critical defaults
- Completion and energy extraction are not proof of convergence or scientific validity.
- Frequency, DOS, charge, and free-energy outputs require task-specific checks.
Output Contract
Return:
- CP2K output summary JSON path
- trajectory summary path when relevant
- exact property parser path if created
- key warnings/errors and unsupported parser scope
References
- Local source note:
references/cp2k_run_analysis_reference.md - CP2K manual index: https://manual.cp2k.org/
- CP2K GLOBAL/RUN_TYPE: https://manual.cp2k.org/cp2k-2025_1-branch/CP2K_INPUT/GLOBAL.html
- CP2K FORCE_EVAL/PROPERTIES: https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/PROPERTIES.html
- CP2K VIBRATIONAL_ANALYSIS: https://manual.cp2k.org/cp2k-2024_1-branch/CP2K_INPUT/VIBRATIONAL_ANALYSIS.html
- CP2K MOTION/MD: https://manual.cp2k.org/cp2k-2025_1-branch/CP2K_INPUT/MOTION/MD.html
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