first add

docker/docker-compose.yml

@@ -0,0 +1,14 @@
+version: '3'
+services:
+  app:
+    build: 
+      context: .
+      dockerfile: Dockerfile
+      args: 
+        CUDA_VERSION: 12.4
+    image: hotwa/lillymol:20250213
+    container_name: lilly_mol
+    volumes:
+      - ../test:/LillyMol/test
+    command: >
+      bash -c "tail -f /dev/null"