Build deps stage

Dockerfile

@@ -5,20 +5,22 @@ ARG UV_VERSION=0.2.27
 
 FROM ghcr.io/astral-sh/uv:${UV_VERSION} AS uv
 
+# STAGE 1
+# Install QE into conda environment in /opt/conda
+# We need to do this first, otherwise QE gets installed into home folder as part of
+# python -m aiidalab_qe install-qe
 FROM ghcr.io/aiidalab/full-stack:${FULL_STACK_VERSION} AS conda_build
 ARG QE_VERSION
 
 USER ${NB_USER}
-# Install QE into conda environment in /opt/conda
-# We need to do this first, otherwise QE gets installed into home folder as part of
-# python -m aiidalab_qe install-qe
 RUN mamba create -p /opt/conda/envs/quantum-espresso-${QE_VERSION} --yes \
     qe=${QE_VERSION} && \
     mamba clean --all -f -y
 
-FROM conda_build AS home_build
-
-ENV QE_APP_FOLDER=/opt/conda/quantum-espresso
+# STAGE 2
+# Install python dependencies, needed to run aiidalab_qe CLI commands
+FROM conda_build AS build_deps
+ENV QE_APP_FOLDER=/tmp/quantum-espresso
 WORKDIR ${QE_APP_FOLDER}
 
 COPY --chown=${NB_UID}:${NB_GID} src/ ${QE_APP_FOLDER}/src
@@ -29,12 +31,17 @@ RUN --mount=from=uv,source=/uv,target=/bin/uv \
     uv pip install --system --no-cache . && \
     rm -rf build/ src/aiidalab_qe.egg-info/
 
+
+# STAGE 3:
+# - Prepare AiiDA profile and localhost computer
+# - Install QE codes and pseudopotentials
+# - Archive home folder
+FROM build_deps AS home_build
+
 ENV PSEUDO_FOLDER=/tmp/pseudo
 RUN mkdir -p ${PSEUDO_FOLDER} && \
     python -m aiidalab_qe download-pseudos --dest ${PSEUDO_FOLDER}
 
-# 4. Prepare AiiDA profile and localhost computer
-# 5. Install the QE pseudopotentials and codes
 # TODO: Remove PGSQL and daemon log files, and other unneeded files
 RUN bash /usr/local/bin/before-notebook.d/20_start-postgresql.sh && \
     bash /usr/local/bin/before-notebook.d/40_prepare-aiida.sh && \
@@ -44,14 +51,18 @@ RUN bash /usr/local/bin/before-notebook.d/20_start-postgresql.sh && \
     mamba run -n aiida-core-services pg_ctl stop && \
     cd /home/${NB_USER} && tar -cf /opt/conda/home.tar .
 
-
+# STAGE 4 - Final stage
+# - Copy QE env environment
+# - Copy home folder archive
+# - Copy the whole repo into the container
+# - Install python dependencies
+# - Remove all content of home folder
 FROM ghcr.io/aiidalab/full-stack:${FULL_STACK_VERSION}
 ARG QE_VERSION
 USER ${NB_USER}
 
 COPY --from=conda_build /opt/conda/envs/quantum-espresso-${QE_VERSION}/ /opt/conda/envs/quantum-espresso-${QE_VERSION}
-
-COPY --from=home_build /opt/conda/home.tar /opt/conda
+COPY --from=home_build /opt/conda/home.tar /opt/conda/home.tar
 
 ENV QE_APP_FOLDER=/opt/conda/quantum-espresso
 WORKDIR "${QE_APP_FOLDER}"