Better caching

Dockerfile

@@ -14,9 +14,10 @@ RUN mamba create -p /opt/conda/envs/quantum-espresso --yes \
     ln -s /opt/conda/envs/quantum-espresso /home/${NB_USER}/.conda/envs/quantum-espresso-${QE_VERSION} && \
     mamba clean --all -f -y
 
-# 2. Copy the whole repo
 ENV QE_APP_FOLDER=${AIIDALAB_APPS}/quantum-espresso
-COPY --chown=${NB_UID}:${NB_GID} . ${QE_APP_FOLDER}
+# 2. Copy files needed for installing stuff, the rest is copied at the end for better caching
+COPY --chown=${NB_UID}:${NB_GID} src/ ${QE_APP_FOLDER}/src
+COPY --chown=${NB_UID}:${NB_GID} setup.cfg pyproject.toml *yaml README.md ${QE_APP_FOLDER}
 
 WORKDIR "${QE_APP_FOLDER}"
 # 3.Install python dependencies
@@ -25,8 +26,6 @@ WORKDIR "${QE_APP_FOLDER}"
 # Use the same constraint file as pip
 ENV UV_CONSTRAINT=${PIP_CONSTRAINT}
 RUN --mount=from=uv,source=/uv,target=/bin/uv \
-    # Remove all untracked files and directories.
-    git clean -dffx && \
     uv pip install --system --no-cache .
 
 # 4. Prepare AiiDA profile and localhost computer
@@ -38,6 +37,12 @@ RUN bash /usr/local/bin/before-notebook.d/20_start-postgresql.sh && \
     verdi daemon stop && \
     mamba run -n aiida-core-services pg_ctl stop
 
+
+# 6. Copy the whole repo
+COPY --chown=${NB_UID}:${NB_GID} . ${QE_APP_FOLDER}
+# Remove all untracked files and directories.
+RUN git clean -dffx
+
 USER root
 COPY ./before-notebook.d/* /usr/local/bin/before-notebook.d/
 RUN fix-permissions "${CONDA_DIR}" && \