workflow

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.

CatGO Workflow Skill

All MCP workflow operations use the single catgo_workflow tool with an action parameter.

Current Reality

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.

Quick Reference

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

Safe Build Sequence

1. Discover

• Call node_types first for coarse discovery.
• Call templates if the user wants a preset.

2. Create

{"action": "create", "name": "TiO2 slab workflow"}

Immediately after create:

• Call get
• Check the graph
• Reuse the auto-created structure_input unless the workflow truly needs multiple independent inputs

3. Add Nodes

{"action": "add_node", "workflow_id": "...", "node_type": "geo_opt"}
{"action": "add_node", "workflow_id": "...", "node_type": "single_point"}

4. Set Parameters

{"action": "set_params", "workflow_id": "...", "node_id": "...", "params": {"software": "vasp", "ENCUT": 520}}

5. Connect Carefully

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"
}

Do Not Do These

• Do not assume create returns an empty graph.
• Do not blindly add another structure_input after create.
• Do not assume connect can guess the right handle for multi-port nodes.
• Do not treat validate warnings as harmless.
• Do not call run before the user has provided a valid run configuration when HPC settings matter.

Minimal Reliable Pattern

1. node_types
2. create
3. get
4. add_node
5. set_params
6. connect with explicit handles when needed
7. validate
8. get
9. run