Dockerize

.dockerignore

@@ -0,0 +1,75 @@
+# Python
+__pycache__/
+*.py[cod]
+*$py.class
+*.so
+.Python
+*.egg-info/
+.eggs/
+dist/
+build/
+*.egg
+
+# Virtual environments
+.venv/
+venv/
+ENV/
+env/
+.pixi/
+
+# IDE
+.idea/
+.vscode/
+*.swp
+*.swo
+.cursor/
+
+# Git
+.git/
+.gitignore
+
+# Data (不需要打包到镜像)
+data/
+!data/.gitkeep
+
+# Notebooks
+notebooks/
+*.ipynb
+
+# Documentation
+docs/
+
+# Reports
+reports/
+
+# References
+references/
+
+# Scripts (训练脚本不需要)
+scripts/
+
+# Lock files
+pixi.lock
+
+# Tests
+tests/
+.pytest_cache/
+
+# Logs
+*.log
+logs/
+
+# Temporary files
+*.tmp
+*.temp
+.DS_Store
+
+# Models (will be mounted as volume or copied explicitly)
+# Note: models/final/ is copied in Dockerfile
+models/finetune_cv/
+models/pretrain_cv/
+models/mpnn/
+models/*.pt
+models/*.json
+!models/final/
+

Dockerfile

@@ -0,0 +1,63 @@
+# LNP-ML Docker Image
+# 多阶段构建，支持 API 和 Streamlit 两种服务
+
+FROM python:3.8-slim AS base
+
+# 设置环境变量
+ENV PYTHONUNBUFFERED=1 \
+    PYTHONDONTWRITEBYTECODE=1 \
+    PIP_NO_CACHE_DIR=1 \
+    PIP_DISABLE_PIP_VERSION_CHECK=1
+
+WORKDIR /app
+
+# 安装系统依赖
+RUN apt-get update && apt-get install -y --no-install-recommends \
+    build-essential \
+    libxrender1 \
+    libxext6 \
+    curl \
+    && rm -rf /var/lib/apt/lists/*
+
+# 复制依赖文件
+COPY requirements.txt .
+
+# 安装 Python 依赖
+RUN pip install --upgrade pip && \
+    pip install -r requirements.txt
+
+# 复制项目代码
+COPY pyproject.toml .
+COPY README.md .
+COPY LICENSE .
+COPY lnp_ml/ ./lnp_ml/
+COPY app/ ./app/
+
+# 安装项目包
+RUN pip install -e .
+
+# 复制模型文件
+COPY models/final/ ./models/final/
+
+# ============ API 服务 ============
+FROM base AS api
+
+EXPOSE 8000
+
+ENV MODEL_PATH=/app/models/final/model.pt
+
+CMD ["uvicorn", "app.api:app", "--host", "0.0.0.0", "--port", "8000"]
+
+# ============ Streamlit 服务 ============
+FROM base AS streamlit
+
+EXPOSE 8501
+
+# Streamlit 配置
+ENV STREAMLIT_SERVER_PORT=8501 \
+    STREAMLIT_SERVER_ADDRESS=0.0.0.0 \
+    STREAMLIT_SERVER_HEADLESS=true \
+    STREAMLIT_BROWSER_GATHER_USAGE_STATS=false
+
+CMD ["streamlit", "run", "app/app.py"]
+

Makefile

@@ -200,6 +200,48 @@ serve:
 	@echo "然后访问: http://localhost:8501"
 
 
+#################################################################################
+# DOCKER COMMANDS                                                               #
+#################################################################################
+
+## Build Docker images
+.PHONY: docker-build
+docker-build:
+	docker compose build
+
+## Start all services with Docker Compose
+.PHONY: docker-up
+docker-up:
+	docker compose up -d
+
+## Stop all Docker services
+.PHONY: docker-down
+docker-down:
+	docker compose down
+
+## View Docker logs
+.PHONY: docker-logs
+docker-logs:
+	docker compose logs -f
+
+## Build and start all services
+.PHONY: docker-serve
+docker-serve: docker-build docker-up
+	@echo ""
+	@echo "🚀 服务已启动!"
+	@echo "   - API:       http://localhost:8000"
+	@echo "   - Web 应用:  http://localhost:8501"
+	@echo ""
+	@echo "查看日志: make docker-logs"
+	@echo "停止服务: make docker-down"
+
+## Clean Docker resources (images, volumes, etc.)
+.PHONY: docker-clean
+docker-clean:
+	docker compose down -v --rmi local
+	docker system prune -f
+
+
 #################################################################################
 # Self Documenting Commands                                                     #
 #################################################################################

app/app.py

@@ -3,9 +3,13 @@ Streamlit 配方优化交互界面
 
 启动应用:
     streamlit run app/app.py
+
+Docker 环境变量:
+    API_URL: API 服务地址 (默认: http://localhost:8000)
 """
 
 import io
+import os
 from datetime import datetime
 
 import httpx
@@ -14,7 +18,8 @@ import streamlit as st
 
 # ============ 配置 ============
 
-API_URL = "http://localhost:8000"
+# 从环境变量读取 API 地址，支持 Docker 环境
+API_URL = os.environ.get("API_URL", "http://localhost:8000")
 
 AVAILABLE_ORGANS = [
     "liver",

docker-compose.yml

@@ -0,0 +1,60 @@
+services:
+  # FastAPI 后端服务
+  api:
+    build:
+      context: .
+      dockerfile: Dockerfile
+      target: api
+    container_name: lnp-api
+    # ports:
+    #   - "8000:8000"
+    environment:
+      - MODEL_PATH=/app/models/final/model.pt
+      - DEVICE=cpu
+    volumes:
+      # 挂载模型目录以便更新模型
+      - ./models/final:/app/models/final:ro
+      - ./models/mpnn:/app/models/mpnn:ro
+    restart: unless-stopped
+    healthcheck:
+      test: ["CMD", "curl", "-f", "http://localhost:8000/"]
+      interval: 30s
+      timeout: 10s
+      retries: 3
+      start_period: 60s
+    # 如果有 NVIDIA GPU，取消下面的注释
+    # deploy:
+    #   resources:
+    #     reservations:
+    #       devices:
+    #         - driver: nvidia
+    #           count: 1
+    #           capabilities: [gpu]
+
+  # Streamlit 前端服务
+  streamlit:
+    build:
+      context: .
+      dockerfile: Dockerfile
+      target: streamlit
+    container_name: lnp-streamlit
+    ports:
+      - "8501:8501"
+    environment:
+      # 连接到 API 服务（使用 Docker 内部网络）
+      - API_URL=http://api:8000
+    depends_on:
+      api:
+        condition: service_started
+    restart: unless-stopped
+    healthcheck:
+      test: ["CMD", "curl", "-f", "http://localhost:8501/_stcore/health"]
+      interval: 30s
+      timeout: 10s
+      retries: 3
+      start_period: 30s
+
+networks:
+  default:
+    name: lnp-network
+

requirements.txt

@@ -0,0 +1,20 @@
+# 严格遵循 pixi.toml 的依赖版本
+# 注意: lnp_ml 本地包在 Dockerfile 中单独安装
+
+# conda dependencies (in pixi.toml [dependencies])
+loguru
+tqdm
+typer
+
+# pypi dependencies (in pixi.toml [pypi-dependencies])
+chemprop==1.7.0
+setuptools
+pandas>=2.0.3,<3
+openpyxl>=3.1.5,<4
+python-dotenv>=1.0.1,<2
+pyarrow>=17.0.0,<18
+fastparquet>=2024.2.0,<2025
+fastapi>=0.124.4,<0.125
+streamlit>=1.40.1,<2
+httpx>=0.28.1,<0.29
+uvicorn>=0.33.0,<0.34