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.
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Run score Not tested
See how to installReview the instructions the agent will receive before you install.
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 neededvalidategetrunNo reviews yet. Tell others what you thought.
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Generate and manage ABINIT DFT calculations. Use when the user requests ABINIT, or needs DFPT phonons, GW calculations, or BSE optical spectra.
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Use when the user asks to place an adsorbate molecule on a surface, find adsorption sites, or set up a surface+adsorbate model for DFT.
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Use when the user asks for adsorption energy, binding energy, or wants to compare how strongly a molecule binds to a surface.
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Use when the user asks to analyze computational results: Gibbs free energy, OER/HER/CO2RR overpotentials, adsorption energy, convergence tests, DOS/d-band analysis, or Bader charge analysis.
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Use AmberTools antechamber for molecular force field parameterization. Generates GAFF/GAFF2 parameters and AM1-BCC or RESP charges for use in AMBER or LAMMPS classical MD simulations.
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One-shot recipes for adding, deleting, moving, and replacing individual atoms in the active CatGo viewer structure. Use whenever the user asks to "add an atom", "delete atoms", "remove this atom", "move atom N", "replace H with Li", or any single-atom edit — including "add a hydrogen on top of atom 12" / "delete atoms 5–9" / "swap the oxygen at site 3 for fluorine". Skips the discovery loop (no need to list structure tools or check adsorption sites first); goes straight to the matching `catgo_structure` action. Triggers in Chinese on 加原子, 删原子, 减原子, 移动原子, 替换原子, 增加氢, 删除氧, 把 ... 换成 ....
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