WaterFlow/docker-compose.yml at main · diff-use/WaterFlow · GitHub

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# =============================================================================
# WaterFlow Docker Compose Configuration
# Local development with GPU passthrough
# =============================================================================

services:
  waterflow:
    build:
      context: .
      dockerfile: Dockerfile
    image: waterflow:latest
    runtime: nvidia

    # GPU configuration - expose all GPUs
    deploy:
      resources:
        reservations:
          devices:
            - driver: nvidia
              count: all
              capabilities: [gpu]

    # Shared memory size for PyTorch DataLoader
    shm_size: 16gb

    # Environment variables
    environment:
      - NVIDIA_VISIBLE_DEVICES=all
      - WANDB_API_KEY=${WANDB_API_KEY:-}
      - WANDB_PROJECT=${WANDB_PROJECT:-waterflow}
      - WATERFLOW_PDB_DIR=/data/pdb
      - WATERFLOW_CACHE_DIR=/data/cache
      - WATERFLOW_CHECKPOINT_DIR=/data/checkpoints
      - WATERFLOW_OUTPUT_DIR=/data/outputs
      - WATERFLOW_LOG_DIR=/data/logs
      - WATERFLOW_SPLITS_DIR=/data/splits

    # Volume mounts
    volumes:
      # Input PDB files (read-only)
      - ${PDB_DIR:-./data/pdb}:/data/pdb:ro
      # Cache for embeddings and preprocessed data
      - ${CACHE_DIR:-./data/cache}:/data/cache
      # Model checkpoints
      - ${CHECKPOINT_DIR:-./data/checkpoints}:/data/checkpoints
      # Inference outputs
      - ${OUTPUT_DIR:-./data/outputs}:/data/outputs
      # W&B and training logs
      - ${LOG_DIR:-./data/logs}:/data/logs
      # Train/val/test split files
      - ${SPLITS_DIR:-./splits}:/data/splits:ro

    # Interactive mode for development
    stdin_open: true
    tty: true

  # Development profile with source code mounted
  waterflow-dev:
    extends:
      service: waterflow
    volumes:
      # Mount source for live development
      - ./src:/app/src:ro
      - ./scripts:/app/scripts:ro
      # Data volumes
      - ${PDB_DIR:-./data/pdb}:/data/pdb:ro
      - ${CACHE_DIR:-./data/cache}:/data/cache
      - ${CHECKPOINT_DIR:-./data/checkpoints}:/data/checkpoints
      - ${OUTPUT_DIR:-./data/outputs}:/data/outputs
      - ${LOG_DIR:-./data/logs}:/data/logs
      - ${SPLITS_DIR:-./splits}:/data/splits:ro