fixed docker build

Dockerfile

@@ -22,22 +22,6 @@ COPY . /app
 RUN --mount=type=cache,target=/root/.cache/uv \
     uv sync --locked
 
-# Download data to be baked in if no data present
-ARG DATA=""
-ARG EXTRAS=""
-RUN set -eux; \
-    if [ -d "data" ]; then \
-        echo "Using existing data directory - skip download from Zenodo"; \
-    elif [ -n "$DATA" ] && [ -n "$EXTRAS" ]; then \
-        echo "Downloading data from Zenodo records $DATA and $EXTRAS"; \
-        uv run python scripts/prepare_data.py "$DATA" "$EXTRAS" ; \
-        uv run python -m scripts.create_db ; \
-    else \
-        echo "No data directory found and no $DATA and $EXTRAS provided"; \
-        echo "   Either populate ./data or pass --build-arg $DATA=..." "$EXTRAS"; \
-        exit 1; \
-    fi
-
 FROM ubuntu:22.04
 ENV DEBIAN_FRONTEND=noninteractive
 
@@ -69,11 +53,27 @@ ENV PATH="/app/.venv/bin:$PATH"
 # Prevent Python from writing .pyc files
 ENV PYTHONDONTWRITEBYTECODE=1 PYTHONUNBUFFERED=1
 
-# Use the non-root user to run our application
-USER nonroot
-
 # Use `/app` as the working directory
 WORKDIR /app
 
+# Download data to be baked in if no data present
+ARG DATA=""
+ARG EXTRAS=""
+RUN set -eux; \
+    if [ -d "data" ]; then \
+        echo "Using existing data directory - skip download from Zenodo"; \
+    elif [ -n "$DATA" ] && [ -n "$EXTRAS" ]; then \
+        echo "Downloading data from Zenodo records $DATA and $EXTRAS"; \
+        python scripts/prepare_data.py "$DATA" "$EXTRAS" ; \
+        python -m scripts.create_db ; \
+    else \
+        echo "No data directory found and no $DATA and $EXTRAS provided"; \
+        echo "   Either populate ./data or pass --build-arg $DATA=..." "$EXTRAS"; \
+        exit 1; \
+    fi
+
+# Use the non-root user to run our application
+USER nonroot
+
 # Run the FastAPI application by default
 CMD ["uvicorn", "app.main:app", "--host", "0.0.0.0", "--port", "8000", "--proxy-headers", "--forwarded-allow-ips=*"]

pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "mite_web"
-version = "2.0.0.beta.13"
+version = "2.0.0.beta.14"
 description = "MITE (Minimum Information about a Tailoring Enzyme) Database Web App"
 readme = "README.md"
 requires-python = ">=3.12.0,<3.13.0" # because of rdkit 2024 in mite_extras