Update CI docker files and adapt make_cp2k script

- fix spack path in docker file
- drop cray flag
- drop hwloc and libhwloc in base image
- adapt sed command for MPI selection
- disable extra fabrics for the time being
- print CUDA version only if defined

ci/docker/build_cp2k_spack.Dockerfile

@@ -27,15 +27,13 @@ FROM "${BASE_IMAGE}" AS install_cp2k
 
 RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
     g++ gcc gfortran \
-    hwloc \
-    libhwloc-dev \
     python3 \
     && rm -rf /var/lib/apt/lists/*
 
 WORKDIR /opt/cp2k
 
 # Install CP2K dependencies built with spack
-COPY --from=build_cp2k /opt/cp2k/spack/spack-1.1.0/opt/spack ./spack/spack-1.1.0/opt/spack
+COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack
 
 # Install CP2K
 COPY --from=build_cp2k /opt/cp2k/install ./install

ci/docker/build_deps_spack.Dockerfile

@@ -19,8 +19,6 @@ RUN apt-get update -qq && apt-get install -qq --no-install-recommends \
     g++ gcc gfortran \
     git \
     gnupg \
-    hwloc \
-    libhwloc-dev \
     libssh-dev \
     libssl-dev \
     libtool \
@@ -54,4 +52,4 @@ COPY . cp2k/
 
 # Build CP2K dependencies
 WORKDIR /opt/cp2k
-RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -bd_only -cray -cv ${CP2K_VERSION} -dlc -j${NUM_PROCS}"
+RUN /bin/bash -o pipefail -c "source ./make_cp2k.sh -bd_only -cv ${CP2K_VERSION} -dlc -j${NUM_PROCS}"

make_cp2k.sh

@@ -126,7 +126,7 @@ fi
 BUILD_DEPS="if_needed"
 BUILD_DEPS_ONLY="no"
 BUILD_TYPE="${BUILD_TYPE:-Release}"
-CRAY="yes"
+CRAY="no"
 CUDA_ARCH=0
 DISABLE_LOCAL_CACHE="no"
 GCC_VERSION="auto"
@@ -403,6 +403,7 @@ echo "BUILD_DEPS          = ${BUILD_DEPS}"
 echo "BUILD_DEPS_ONLY     = ${BUILD_DEPS_ONLY}"
 echo "CMAKE_BUILD_TYPE    = ${BUILD_TYPE}"
 echo "CP2K_VERSION        = ${CP2K_VERSION}"
+echo "CRAY                = ${CRAY}"
 echo "DISABLE_LOCAL_CACHE = ${DISABLE_LOCAL_CACHE}"
 echo "GCC_VERSION         = ${GCC_VERSION}"
 if ((CUDA_ARCH > 0)); then
@@ -486,7 +487,7 @@ if ((CUDA_ARCH > 0)); then
   CMAKE_CUDA_FLAGS+=" -DCP2K_WITH_GPU=${GPU_MODEL}"
   CMAKE_CUDA_FLAGS+=" -DCMAKE_CUDA_ARCHITECTURES=${CUDA_ARCH}"
   echo "CMAKE_CUDA_FLAGS    = ${CMAKE_CUDA_FLAGS}"
-  echo "CUDA_VERSION        = ${CUDA_VERSION}"
+  [[ -n "${CUDA_VERSION:-}" ]] && echo "CUDA_VERSION        = ${CUDA_VERSION}"
   echo "LD_LIBRARY_PATH     = ${LD_LIBRARY_PATH}"
   echo "PATH                = ${PATH}"
   echo ""
@@ -648,7 +649,10 @@ if [[ ! -d "${SPACK_BUILD_PATH}" ]]; then
 
   # Apply Cray specific adaptation of the spack configuration if requested
   if [[ "${CRAY}" == "yes" ]]; then
-    sed -E -e 's/~xpmem/+xpmem/' -i "${CP2K_CONFIG_FILE}"
+    sed -E -e '0,/\s*-\s+mpich/ s/mpich/cray-mpich/' \
+      -E -e '/\s*-\s+"mpich@/ s/^ /#/' \
+      -E -e '/\s*#\s*-\s+"cray-mpich@/ s/#/ /' \
+      -i "${CP2K_CONFIG_FILE}"
   fi
 
   # Find all compilers