菜单
Route LAMMPS molecular dynamics requests to force-field-specific sub-skills. Use when the user requests LAMMPS with a specific potential type (DeePMD, ReaxFF).
用 Codex 或 Claude 帮你安装 复制这段 Prompt，粘贴到 Codex、Claude 或其他助手里，让它检查 Skill 页面并帮你完成安装。
基于 SOC 职业分类
Create and manage computational chemistry workflows with CatGo. Supports VASP, CP2K, ORCA, MLP, LAMMPS. Build OER/HER/CO2RR workflows, geometry optimization, frequency analysis, Gibbs energy calculations.
Run and resume the CatGo md-orchestration poll loop — delegate each poll to a subagent (keep main context lean), verify convergence by force, auto-advance each converged species per-species (pipeline, not barrier), and resume a campaign from disk after context compaction / new session. Use when driving or resuming a campaign's job-watch loop. Pairs with catgo-campaign.
Run a CatGo file-first md-orchestration "campaign" — a multi-step / high-throughput computational-materials study (e.g. SAA HER screening) driven from a human-readable folder + markdown tree, not the DB workflow engine. Use when the user says "跑一个 campaign", "md 模式跑", "high-throughput screening", or wants an agent-in-the-loop study with stages/funnel/analysis/report. Requires `catgo` on PATH.
Route computational chemistry requests to the correct software and task skill. Entry point for all CatGo agent interactions.
Drive a file-first, agent-in-the-loop computational campaign via a folder + markdown tree (no DB). Use when the user opts out of the visual workflow engine.
Authoring conventions for CatGo md-orchestration campaigns — progressive markdown, README+INDEX pairs and keeping them current, logging interventions to LESSONS, human-readable (never-hash) names, and the progressive (top→stage→calc) plan. Use when creating/editing any campaign markdown (plan/README/INDEX/STATUS/LESSONS) so the file tree stays navigable and resumable. Pairs with catgo-campaign.
| name | lammps-router |
| description | Route LAMMPS molecular dynamics requests to force-field-specific sub-skills. Use when the user requests LAMMPS with a specific potential type (DeePMD, ReaxFF). |
| compatibility | Requires LAMMPS installed on HPC. Specific packages must be compiled in depending on the force field (e.g., DEEPMD for DeePMD, REAXFF for ReaxFF). |
Route LAMMPS requests to the appropriate force-field sub-skill.
| User intent | Route to |
|---|---|
| LAMMPS with DeePMD potential / DP model | deepmd/SKILL.md |
| LAMMPS with ReaxFF reactive force field | reaxff/SKILL.md |
| General LAMMPS MD (EAM, Tersoff, LJ) | Use CatGo's built-in MD task type |
metal, ReaxFF uses real.metal: 1 fs = 0.001 ps; real: 1 fs.dump command for trajectory output.thermo and thermo_style for monitoring.deepmd/SKILL.mdreaxff/SKILL.md../data/dpdata/SKILL.mdFor standard force fields, CatGo's MD engine can be used directly:
catgo_workflow_engine(action="add_task", params={
"workflow_id": "wf_xxx",
"task_type": "md",
"software": "lammps",
"structure": "<json>",
"temperature": 300,
"timestep": 1.0,
"nsteps": 100000,
"system_name": "Cu_melt"
})
For specialized potentials (DeePMD, ReaxFF), use the sub-skills.