ChemGraph/docker-compose.yml at main · argonne-lcf/ChemGraph · GitHub

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x-chemgraph-common: &chemgraph-common
  build:
    context: .
    dockerfile: Dockerfile
  image: chemgraph:local
  working_dir: /app
  volumes:
    - .:/app
  environment:
    OPENAI_API_KEY: ${OPENAI_API_KEY:-}
    ANTHROPIC_API_KEY: ${ANTHROPIC_API_KEY:-}
    GEMINI_API_KEY: ${GEMINI_API_KEY:-}
    GROQ_API_KEY: ${GROQ_API_KEY:-}
    CHEMGRAPH_LOG_DIR: /app/cg_logs
    PYTHONPATH: /app/src

services:
  jupyter:
    <<: *chemgraph-common
    profiles: ["jupyter"]
    ports:
      - "8888:8888"
    command:
      - /bin/bash
      - -lc
      - |
        git config --global --add safe.directory /app
        exec jupyter lab --ip=0.0.0.0 --port=8888 --no-browser --allow-root --LabApp.token=

  streamlit:
    <<: *chemgraph-common
    profiles: ["streamlit"]
    ports:
      - "8501:8501"
    command:
      - /bin/bash
      - -lc
      - |
        git config --global --add safe.directory /app
        exec streamlit run src/ui/app.py --server.address=0.0.0.0 --server.port=8501

  mcp:
    <<: *chemgraph-common
    profiles: ["mcp"]
    ports:
      - "9003:9003"
    command:
      - /bin/bash
      - -lc
      - |
        git config --global --add safe.directory /app
        exec python -m chemgraph.mcp.mcp_tools --transport streamable_http --host 0.0.0.0 --port 9003