update to orca

docker-compose.yml

@@ -0,0 +1,47 @@
+version: '3.9'
+
+# 定义通用的环境变量
+x-env: &common_env
+  O3_BABEL_PATH: "/usr/bin"
+  O3_GNUPLOT: "/usr/bin/gnuplot"
+  O3_PYMOL: "/usr/bin/pymol"
+  O3_TEMP_PATH: "/tmp"
+  O3_QM_ENGINE: "/opt/orca/orca"
+  O3_MD_GRID_PATH: "/usr/bin/mdgrid"
+  O3_CS3D: "/usr/bin/cs3d"
+
+services:
+  # 基础服务
+  open3dqsar:
+    build:
+      context: docker
+      dockerfile: ${DOCKERFILE}
+    image: hotwa/open3dqsar:${TAG}
+    container_name: open3dqsar_${ENV}
+    environment:
+      <<: *common_env  # 引用通用的环境变量
+      ENV: ${ENV}  # 动态设置 ENV 变量
+    volumes:
+      - ./data:/Open3DQSAR/data
+    ports:
+      - "${PORT}:8080"
+
+  # 开发环境服务
+  open3dqsar_dev:
+    profiles: ["dev"]  # 开发环境 profile
+    extends:
+      service: open3dqsar
+    environment:
+      <<: *common_env  # 引用通用的环境变量
+      ENV: dev  # 开发环境标识
+    volumes:
+      - ./src/Open3DQSAR:/Open3DQSAR  # 映射源代码目录，便于开发调试
+
+  # 生产环境服务
+  open3dqsar_prod:
+    profiles: ["prod"]  # 生产环境 profile
+    extends:
+      service: open3dqsar
+    environment:
+      <<: *common_env  # 引用通用的环境变量
+      ENV: prod  # 生产环境标识