cp2k-run-analysis

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

1. Run cp2k_output_summary on the CP2K result directory or batch root.
2. For AIMD, run md_trajectory_summary on the result directory.
3. For DOS, charges, band structures, or custom properties, write a focused parser for the exact file requested.

Allowed tools

• cp2k_output_summary
• md_trajectory_summary
• analyze_trajectory
• execute

Workflow

1. Separate run health from scientific interpretation

• cp2k_output_summary can 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 .ener files, 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