القائمة
Route LAMMPS molecular dynamics requests to force-field-specific sub-skills. Use when the user requests LAMMPS with a specific potential type (DeePMD, ReaxFF).
التثبيت باستخدام Codex أو Claude انسخ هذا Prompt والصقه في Codex أو Claude أو مساعد آخر ليراجع صفحة Skill ويثبّتها لك.
استنادا إلى تصنيف SOC المهني
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.