القائمة
Use when the user asks to create, build, inspect, validate, or run computational workflows, DAG pipelines, relaxation→static chains, NEB/IRC workflows, or HPC job submission flows.
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 | workflow |
| description | Use when the user asks to create, build, inspect, validate, or run computational workflows, DAG pipelines, relaxation→static chains, NEB/IRC workflows, or HPC job submission flows. |
All MCP workflow operations use the single catgo_workflow tool with an action parameter.
Do not assume old workflow docs are still correct.
Important current behavior:
create creates a workflow that already contains one structure_input node.run starts execution immediately. It does not open a confirmation dialog.connect defaults both handles to structure if omitted.node_types is only a discovery list. It does not give full node schema.| Action | Purpose | Required Params |
|---|---|---|
list | List all workflows | — |
templates | List available templates | — |
node_types | List node types by category | category? |
create | Create workflow | name, template_id? |
get | Read workflow graph | workflow_id |
add_node | Add node | workflow_id, node_type, params? |
remove_node | Remove node | workflow_id, node_id |
connect | Connect nodes | workflow_id, from_id, to_id, from_handle?, to_handle? |
set_params | Update params | workflow_id, node_id, params |
validate | Validate graph | workflow_id |
run | Start execution immediately | workflow_id, run_config? |
pause | Pause workflow | workflow_id |
resume | Resume workflow | workflow_id, run_config? |
status | Get run status | workflow_id |
step_error | Get failure detail | workflow_id, step_id |
node_types first for coarse discovery.templates if the user wants a preset.{"action": "create", "name": "TiO2 slab workflow"}
Immediately after create:
getstructure_input unless the workflow truly needs multiple independent inputs{"action": "add_node", "workflow_id": "...", "node_type": "geo_opt"}
{"action": "add_node", "workflow_id": "...", "node_type": "single_point"}
{"action": "set_params", "workflow_id": "...", "node_id": "...", "params": {"software": "vasp", "ENCUT": 520}}
Only omit handles when both sides are obviously single-structure nodes.
Safer form:
{
"action": "connect",
"workflow_id": "...",
"from_id": "n1",
"to_id": "n2",
"from_handle": "structure",
"to_handle": "structure"
}
create returns an empty graph.structure_input after create.connect can guess the right handle for multi-port nodes.validate warnings as harmless.run before the user has provided a valid run configuration when HPC settings matter.node_typescreategetadd_nodeset_paramsconnect with explicit handles when neededvalidategetrun