From 9d84a8402cae51e28bd5f10fcaf6be96f2a7766e Mon Sep 17 00:00:00 2001
From: Matthias Krack <matthias.krack@psi.ch>
Date: Thu, 3 Apr 2025 21:09:31 +0200
Subject: [PATCH] Sync Spack docker files

---
 tools/docker/Dockerfile.test_spack   | 18 ++++++++++++++----
 tools/docker/generate_dockerfiles.py | 18 ++++++++++++++----
 2 files changed, 28 insertions(+), 8 deletions(-)

diff --git a/tools/docker/Dockerfile.test_spack b/tools/docker/Dockerfile.test_spack
index 6aa3cf7aab..682a16ec64 100644
--- a/tools/docker/Dockerfile.test_spack
+++ b/tools/docker/Dockerfile.test_spack
@@ -37,9 +37,9 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
 # Install a recent Spack version
 WORKDIR /root/spack
 ARG SPACK_VERSION
-ENV SPACK_VERSION=${SPACK_VERSION:-test_cp2k}
+ENV SPACK_VERSION=${SPACK_VERSION:-develop}
 RUN git init --quiet && \
-    git remote add origin https://github.com/mkrack/spack.git && \
+    git remote add origin https://github.com/spack/spack.git && \
     git fetch --quiet --depth 1 origin ${SPACK_VERSION} --no-tags && \
     git checkout --quiet FETCH_HEAD
 ENV PATH="/root/spack/bin:${PATH}"
@@ -57,11 +57,21 @@ RUN spack mirror add ${SPACK_BUILD_CACHE} https://binaries.spack.io/${SPACK_BUIL
     spack buildcache keys --install --trust --force && \
     spack mirror remove ${SPACK_BUILD_CACHE}
 
-# Install CP2K dependencies via Spack
+# Copy Spack configuration and build recipes
 ARG CP2K_BUILD_TYPE
 ENV CP2K_BUILD_TYPE=${CP2K_BUILD_TYPE:-all}
 COPY ./tools/spack/cp2k_deps_${CP2K_BUILD_TYPE}.yaml .
-RUN spack env create myenv cp2k_deps_${CP2K_BUILD_TYPE}.yaml
+COPY ./tools/spack/cp2k ./cp2k
+
+# Sarus containers must be dynamically linked to an MPI implementation that is ABI-compatible
+# with the MPI on the compute nodes at CSCS like MPICH@3
+ARG MPICH_VERSION
+ENV MPICH_VERSION=${MPICH_VERSION:-3.4.3}
+RUN sed -i -e "s/mpich@[0-9.]*/mpich@${MPICH_VERSION}/" cp2k_deps_${CP2K_BUILD_TYPE}.yaml && \
+    spack env create myenv cp2k_deps_${CP2K_BUILD_TYPE}.yaml && \
+    spack -e myenv repo list
+
+# Install CP2K dependencies via Spack
 RUN spack -e myenv concretize -f
 ENV SPACK_ENV_VIEW="/root/spack/var/spack/environments/myenv/spack-env/view"
 RUN spack -e myenv env depfile -o spack_makefile && \
diff --git a/tools/docker/generate_dockerfiles.py b/tools/docker/generate_dockerfiles.py
index c41a9abc6c..84590b78fa 100755
--- a/tools/docker/generate_dockerfiles.py
+++ b/tools/docker/generate_dockerfiles.py
@@ -863,9 +863,9 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
 # Install a recent Spack version
 WORKDIR /root/spack
 ARG SPACK_VERSION
-ENV SPACK_VERSION=${{SPACK_VERSION:-test_cp2k}}
+ENV SPACK_VERSION=${{SPACK_VERSION:-develop}}
 RUN git init --quiet && \
-    git remote add origin https://github.com/mkrack/spack.git && \
+    git remote add origin https://github.com/spack/spack.git && \
     git fetch --quiet --depth 1 origin ${{SPACK_VERSION}} --no-tags && \
     git checkout --quiet FETCH_HEAD
 ENV PATH="/root/spack/bin:${{PATH}}"
@@ -883,11 +883,21 @@ RUN spack mirror add ${{SPACK_BUILD_CACHE}} https://binaries.spack.io/${{SPACK_B
     spack buildcache keys --install --trust --force && \
     spack mirror remove ${{SPACK_BUILD_CACHE}}
 
-# Install CP2K dependencies via Spack
+# Copy Spack configuration and build recipes
 ARG CP2K_BUILD_TYPE
 ENV CP2K_BUILD_TYPE=${{CP2K_BUILD_TYPE:-all}}
 COPY ./tools/spack/cp2k_deps_${{CP2K_BUILD_TYPE}}.yaml .
-RUN spack env create myenv cp2k_deps_${{CP2K_BUILD_TYPE}}.yaml
+COPY ./tools/spack/cp2k ./cp2k
+
+# Sarus containers must be dynamically linked to an MPI implementation that is ABI-compatible
+# with the MPI on the compute nodes at CSCS like MPICH@3
+ARG MPICH_VERSION
+ENV MPICH_VERSION=${{MPICH_VERSION:-3.4.3}}
+RUN sed -i -e "s/mpich@[0-9.]*/mpich@${{MPICH_VERSION}}/" cp2k_deps_${{CP2K_BUILD_TYPE}}.yaml && \
+    spack env create myenv cp2k_deps_${{CP2K_BUILD_TYPE}}.yaml && \
+    spack -e myenv repo list
+
+# Install CP2K dependencies via Spack
 RUN spack -e myenv concretize -f
 ENV SPACK_ENV_VIEW="/root/spack/var/spack/environments/myenv/spack-env/view"
 RUN spack -e myenv env depfile -o spack_makefile && \