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MCP Servers

Note

ChemGraph exposes tools through Model Context Protocol (MCP) servers in src/chemgraph/mcp/.

Available servers

  • mcp_tools.py: general ASE-powered chemistry tools
  • mace_mcp_parsl.py: MACE + Parsl workflows
  • graspa_mcp_parsl.py: gRASPA + Parsl workflows
  • data_analysis_mcp.py: analysis utilities for generated results

Run a server

stdio transport (default)

python -m chemgraph.mcp.mcp_tools

streamable HTTP transport

python -m chemgraph.mcp.mcp_tools --transport streamable_http --host 0.0.0.0 --port 9003

Common CLI options

All MCP servers use:

  • --transport with stdio or streamable_http
  • --host for HTTP mode
  • --port for HTTP mode

Docker mode

You can run MCP server mode with Docker Compose:

docker compose --profile mcp up

Endpoint: http://localhost:9003

Notes for Parsl-based servers

mace_mcp_parsl.py and graspa_mcp_parsl.py rely on Parsl and HPC-specific configuration. Ensure your environment is prepared for the target system before running production jobs.