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"

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_summary on the CP2K result directory or batch root.
For AIMD, run md_trajectory_summary on the result directory.
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