AiiDA MCP

aiida-mcp is a generic, read-only AiiDA runtime interface for AI/MCP clients. It has no project registry, project_ref, campaign, Group-scope policy, or Manager web page.

Start one instance for one human-selected runtime:

AIIDA_MCP_PYTHON=/path/to/project/.venv/bin/python \
AIIDA_MCP_PROFILE=silicon \
AIIDA_MCP_WORKSPACE=/path/to/project \
uv run aiida-mcp serve

The selected Python and profile are fixed when the server starts; tools cannot supply either value. The server listens at 127.0.0.1:8043 by default.

• /mcp provides generic read-only MCP tools.

• /api provides the matching local generic transport for aiida-project.

The private aiida_mcp.worker subprocess executes in the selected Python environment and is the only code that imports AiiDA or queries its ORM.

Project scope belongs to aiida-project, which reads project.yaml, resolves its declared Group policy, and calls this generic runtime. The Manager UI is owned by aiida-manager.

process.workgraph is the process-structure API. It returns the actual call graph; there is deliberately no process.tree alias.

The generic read-only surface also includes direct Node/Link and bounded provenance traversal. node.compare is implemented inside the worker: it recursively compares attributes, ports, links, arrays, and repository content without importing aiida-analyser.

archive.inspect reads a native AiiDA archive without importing it. Its path must be relative to the configured workspace, so it cannot become an arbitrary local-file reader.