Move QE and pseudo installations to the top of Dockerfile for better …

…caching behaviour

docker/Dockerfile

@@ -2,13 +2,25 @@
 FROM ghcr.io/astral-sh/uv:0.2.18 as uv
 FROM base-image
 
+USER ${NB_USER}
+
+ENV QE_VERSION ${QE_VERSION}
+RUN mamba create -p /opt/conda/envs/quantum-espresso --yes \
+        qe=${QE_VERSION} \
+     && mamba clean --all -f -y && \
+     fix-permissions "${CONDA_DIR}" && \
+     fix-permissions "/home/${NB_USER}"
+
+# Download the QE pseudopotentials to the folder for afterware installation.
+ENV PSEUDO_FOLDER ${CONDA_DIR}/pseudo
+RUN mkdir -p ${PSEUDO_FOLDER} && \
+    python -m aiidalab_qe download-pseudos --dest ${PSEUDO_FOLDER}
+
 # Copy whole repo and pre-install the dependencies and app to the tmp folder.
 # In the before notebook scripts the app will be re-installed by moving it to the app folder.
 ENV PREINSTALL_APP_FOLDER ${CONDA_DIR}/aiidalab-qe
 COPY --chown=${NB_UID}:${NB_GID} --from=src . ${PREINSTALL_APP_FOLDER}
 
-USER ${NB_USER}
-
 # Using uv to speed up installation, per docs:
 # https://github.com/astral-sh/uv/blob/main/docs/guides/docker.md#using-uv-temporarily
 # Use the same constraint file as PIP
@@ -35,19 +47,6 @@ RUN  --mount=from=uv,source=/uv,target=/bin/uv \
 ARG APP_VERSION
 ENV APP_VERSION ${APP_VERSION}
 
-ARG QE_VERSION
-ENV QE_VERSION ${QE_VERSION}
-RUN mamba create -p /opt/conda/envs/quantum-espresso --yes \
-        qe=${QE_VERSION} \
-     && mamba clean --all -f -y && \
-     fix-permissions "${CONDA_DIR}" && \
-     fix-permissions "/home/${NB_USER}"
-
-# Download the QE pseudopotentials to the folder for afterware installation.
-ENV PSEUDO_FOLDER ${CONDA_DIR}/pseudo
-RUN mkdir -p ${PSEUDO_FOLDER} && \
-    python -m aiidalab_qe download-pseudos --dest ${PSEUDO_FOLDER}
-
 COPY before-notebook.d/* /usr/local/bin/before-notebook.d/
 
 WORKDIR "/home/${NB_USER}"