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ymzhang0
by ymzhang0

AiiDA MCP

aiida-mcp is the shared control plane for the AiiDA ChatGPT plugin and the AiiDA Manager. It owns project bindings and worker lifecycles; it never adds an HTTP listener to aiida-worker, which remains a stdio JSON-RPC process.

Run locally

uv run --project . aiida-mcp

The daemon binds to 127.0.0.1:8043 by default:

  • http://127.0.0.1:8043/ is the local AiiDA Manager console.n- http://127.0.0.1:8043/api/projects` is its project API.

  • http://127.0.0.1:8043/mcp is the ChatGPT Plugin's streamable MCP endpoint.

Set AIIDA_MCP_TOKEN before exposing /mcp through a tunnel. The token is a development guard only; production deployment must replace it with OAuth and project-level authorization.

Create an AiiDA Project from the Manager first. Its immutable project_ref is the value placed in the ChatGPT Project instructions and passed to every MCP tool. A project binds an AiiDA profile, interpreter and AiiDA Group UUID; the Group label is only used until the worker's group-query protocol receives native UUID filtering.

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