jobflow_tutorial/docker-compose.yml at main · Matgenix/jobflow_tutorial · GitHub

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services:
  slurm:
    build:
      context: .
      dockerfile: slurm/Dockerfile
      args:
        USERNAME: ${SLURM_USERNAME:-atomate}
    ports:
      - "${SSH_PORT:-2222}:22"
    volumes:
      - slurm_data:/home/${SLURM_USERNAME:-atomate}/jobs
    networks:
      - atomate_network
    restart: unless-stopped
    env_file:
      - .env

  jupyter:
    build:
      context: .
      dockerfile: jupyter/Dockerfile
      args:
        CREATE_AUTOPLEX_ENV: ${CREATE_AUTOPLEX_ENV:-false}
    ports:
      - "${JUPYTER_PORT:-8888}:8888"
      - "${WEB_APP_PORT:-5001}:5001"
    volumes:
      - jupyter_data:/home/jovyan/work
      - ./shared:/home/jovyan/shared
      - ./notebooks:/tmp/notebooks
    environment:
      - MONGODB_HOST=mongodb
      - MONGODB_PORT=${MONGODB_PORT:-27018}
      - JUPYTER_TOKEN=atomate
    networks:
      - atomate_network
    restart: unless-stopped
    depends_on:
      - mongodb
    env_file:
      - .env

  mongodb:
    image: mongo:latest
    ports:
      - "${MONGODB_PORT:-27018}:27017"
    volumes:
      - mongodb_data:/data/db
    networks:
      - atomate_network
    command: mongod --port 27017
    restart: unless-stopped

networks:
  atomate_network:
    driver: bridge

volumes:
  slurm_data:
  jupyter_data:
  mongodb_data: