القائمة
Routes troubleshooting requests to vasp_errors, convergence_issues, or workflow_errors sub-skills based on the type of problem.
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 | troubleshooting-router |
| description | Routes troubleshooting requests to vasp_errors, convergence_issues, or workflow_errors sub-skills based on the type of problem. |
Use this skill when the user reports a problem with a calculation or workflow. Route to the appropriate sub-skill based on the error type.
Ask the user or check the workflow status:
catgo_workflow_engine(action: "status", params: { workflow_id: "<wf_id>" })
If a specific task failed, get the error details:
catgo_workflow_engine(action: "get_result", params: {
workflow_id: "<wf_id>",
task_id: "<task_id>"
})
| Error signature | Route to |
|---|---|
| VASP error messages (ZBRENT, BRMIX, EDDDAV, etc.) | troubleshooting/vasp_errors |
| SCF not converging, ionic relaxation oscillating | troubleshooting/convergence_issues |
| ORCA SCF/geometry convergence | troubleshooting/convergence_issues |
| CatGo engine errors (REMOTE_ERROR, stuck tasks) | troubleshooting/workflow_errors |
| HPC connection issues (SSH, SFTP) | troubleshooting/workflow_errors |
| POTCAR not found, missing files | troubleshooting/workflow_errors |
| Test/verify cluster config before submitting; POTCAR/pseudopotential/binary/module checks; job "completed" with no output | troubleshooting/cluster_config_test |
Before routing, collect relevant information:
catgo_workflow_engine(action: "status", params: { workflow_id: "<wf_id>" })
For VASP/convergence issues, check the calculation output:
catgo_analyze(action: "convergence", params: {
workflow_id: "<wf_id>",
task_id: "<task_id>"
})
For system-level issues:
catgo_system(action: "status")
catgo_system(action: "errors")
convergence_issuesworkflow_errorsconvergence_issuesDirect to workflow_errors for SSH/connection troubleshooting.
catgo_workflow_engine(action: "status", params: { workflow_id: "<wf_id>" })
catgo_workflow_engine(action: "get_result", params: {
workflow_id: "<wf_id>",
task_id: "<failed_task_id>"
})
catgo_analyze(action: "convergence", params: {
workflow_id: "<wf_id>",
task_id: "<task_id>"
})
catgo_system(action: "status")
catgo_workflow_engine(action: "modify_params", params: {
workflow_id: "<wf_id>",
task_id: "<task_id>",
params: { "ALGO": "All", "NELM": 200 }
})
catgo_workflow_engine(action: "retry", params: {
workflow_id: "<wf_id>",
task_id: "<task_id>"
})
Always diagnose before prescribing. Do not blindly suggest parameter changes
without first understanding what went wrong. Use the diagnostic tools
(status, get_result, convergence analysis) to identify the root cause,
then apply targeted fixes.