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Use this skill for generic CP2K run-health analysis after cp2k_execute, without replacing property-specific parsers.
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Basierend auf der SOC-Berufsklassifikation
Proposal-first scientific writing pipeline. Three modes (compose/revise/hybrid) with four-layer QA pipeline. Enforces evidence-before-prose, argument-before-sections, and contracts-before-paragraphs.
Use this skill for managed MLFF molecular dynamics, restart-safe trajectory continuation, ensemble selection, and trajectory-health analysis when mlff_md is available.
Use only after a DPDispatcher-backed managed execution tool returns a failure with receipt/context fields, an ambiguous transport error, or evidence of a possible orphan job. Do not use for a pending synchronous call or ordinary success.
Use this skill before remote_submission or remote_submission_batch to build and verify canonical stage directories for registered DPDispatcher tasks, including deterministic MLFF SP/relax, MD, and NEB input layouts.
Use this skill for managed MLFF NEB optimization after a complete locally interpolated fixed-image path has been validated.
Use this skill for MLFF single-point screening, ranking, and geometry relaxation when choosing among enabled MACE, FairChem UMA, MatterSim, or ORB-v3 backends.
| 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 |
Use this skill for reusable CP2K evidence: completion, wrapper status, output files, energies, SCF markers, optimization/frequency markers, and AIMD energy/trajectory health.
cp2k_output_summary on the CP2K result directory or batch root.md_trajectory_summary on the result directory.cp2k_output_summarymd_trajectory_summaryanalyze_trajectoryexecutecp2k_output_summary can report reusable run evidence.cp2k_summary.json, status.json, job.out, CP2K .ener files, trajectories, restart files, and generated property files.scripts/ or an analysis directory and report their paths.Return:
references/cp2k_run_analysis_reference.md