Chenghao-Wu

Use when creating, reading, or updating workflow checkpoint files (workflow-state.json, progress.log, init.sh) — the file-centric state system for cross-session computational workflows

Use when a workflow stage subagent has prepared computation scripts and needs to submit the job to a local or HPC backend via DPDispatcher

Use when a workflow plan exists and stages need to be executed sequentially in the current session

Use when the user wants to set up a new computational experiment — before any computation begins, to design the method, stages, and success criteria

Use before marking any workflow stage as completed — verify outputs exist, are valid, and meet success criteria defined in workflow-state.json

Use when starting a new session and workflow-state.json exists in the working directory — recovers full context from checkpoint files before any new work

Use when any workflow stage fails — simulation, analysis, plotting, post-processing, or environment setup — before proposing fixes

Use when starting any conversation in a computational science project — establishes harness awareness and checks for existing workflow state

Create and validate LAMMPS input scripts with physics-aware validation and educational feedback

This skill should be used when the user asks to "create a packmol input", "pack molecules with packmol", "solvate a protein", "build an initial configuration", "setup molecular dynamics", or discusses molecular packing, solvation, or building simulation starting structures.