diff --git a/ci/docker/build_deps_spack.Dockerfile b/ci/docker/build_deps_spack.Dockerfile index d932d65511..80e427b6b1 100644 --- a/ci/docker/build_deps_spack.Dockerfile +++ b/ci/docker/build_deps_spack.Dockerfile @@ -97,9 +97,7 @@ RUN spack env create myenv cp2k_deps_${CP2K_VERSION}.yaml && \ # Install CP2K dependencies via Spack RUN spack -e myenv concretize -f -ENV SPACK_ENV_VIEW="${SPACK_ROOT}/var/spack/environments/myenv/spack-env/view" -RUN spack -e myenv env depfile -o spack_makefile && \ - make -j${NUM_PROCS} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse && \ - cp -ar ${SPACK_ENV_VIEW}/bin ${SPACK_ENV_VIEW}/include ${SPACK_ENV_VIEW}/lib /opt/spack +RUN spack -e myenv env depfile -o spack_makefile +RUN make -j${NUM_PROCS} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse # EOF diff --git a/cmake/cmake_cp2k.sh b/cmake/cmake_cp2k.sh index 069074ca85..3d247f97c8 100644 --- a/cmake/cmake_cp2k.sh +++ b/cmake/cmake_cp2k.sh @@ -24,6 +24,9 @@ VERSION=$2 if [[ "${PROFILE}" =~ ^spack ]]; then eval "$(spack env activate myenv --sh)" + # PyTorch's TorchConfig.cmake is buried in the Python site-packages directory + Torch_DIR="$(dirname "$(find /opt/spack ! -type l -name TorchConfig.cmake | tail -n 1)")" + export Torch_DIR elif [[ "${PROFILE}" =~ ^toolchain ]]; then # shellcheck disable=SC1091 source "${TOOLCHAIN_DIR}/install/setup" @@ -41,9 +44,6 @@ cd build || return 1 # TODO: Reconcile PROFILE/VERSION with CP2K_BUILD_OPTIONS in CMakeLists.txt # if [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "psmp" ]]; then - # PyTorch's TorchConfig.cmake is buried in the Python site-packages directory - Torch_DIR="$(dirname "$(find /opt/spack/lib -name TorchConfig.cmake)")" - export Torch_DIR cmake \ -GNinja \ -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ @@ -56,9 +56,6 @@ if [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "psmp" ]]; then CMAKE_EXIT_CODE=$? elif [[ "${PROFILE}" == "spack" ]] && [[ "${VERSION}" == "ssmp" ]]; then - # PyTorch's TorchConfig.cmake is buried in the Python site-packages directory - Torch_DIR="$(dirname "$(find /opt/spack/lib -name TorchConfig.cmake)")" - export Torch_DIR cmake \ -GNinja \ -DCMAKE_INSTALL_PREFIX="${INSTALL_PREFIX}" \ diff --git a/tools/docker/Dockerfile.test_spack b/tools/docker/Dockerfile.test_spack index 44d927c84a..a1f5630a5c 100644 --- a/tools/docker/Dockerfile.test_spack +++ b/tools/docker/Dockerfile.test_spack @@ -89,10 +89,8 @@ RUN spack env create myenv cp2k_deps_${CP2K_VERSION}.yaml && \ # Install CP2K dependencies via Spack RUN spack -e myenv concretize -f -ENV SPACK_ENV_VIEW="${SPACK_ROOT}/var/spack/environments/myenv/spack-env/view" -RUN spack -e myenv env depfile -o spack_makefile && \ - make -j${NUM_PROCS} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse && \ - cp -ar ${SPACK_ENV_VIEW}/bin ${SPACK_ENV_VIEW}/include ${SPACK_ENV_VIEW}/lib /opt/spack +RUN spack -e myenv env depfile -o spack_makefile +RUN make -j${NUM_PROCS} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse # Install CP2K sources. WORKDIR /opt/cp2k diff --git a/tools/docker/generate_dockerfiles.py b/tools/docker/generate_dockerfiles.py index 1d4c2c8caf..32d14976e8 100755 --- a/tools/docker/generate_dockerfiles.py +++ b/tools/docker/generate_dockerfiles.py @@ -724,10 +724,8 @@ RUN spack env create myenv cp2k_deps_${{CP2K_VERSION}}.yaml && \ # Install CP2K dependencies via Spack RUN spack -e myenv concretize -f -ENV SPACK_ENV_VIEW="${{SPACK_ROOT}}/var/spack/environments/myenv/spack-env/view" -RUN spack -e myenv env depfile -o spack_makefile && \ - make -j${{NUM_PROCS}} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse && \ - cp -ar ${{SPACK_ENV_VIEW}}/bin ${{SPACK_ENV_VIEW}}/include ${{SPACK_ENV_VIEW}}/lib /opt/spack +RUN spack -e myenv env depfile -o spack_makefile +RUN make -j${{NUM_PROCS}} --file=spack_makefile SPACK_COLOR=never --output-sync=recurse """ diff --git a/tools/spack/cp2k_deps_psmp.yaml b/tools/spack/cp2k_deps_psmp.yaml index 8c10367bf5..9ff33fb159 100644 --- a/tools/spack/cp2k_deps_psmp.yaml +++ b/tools/spack/cp2k_deps_psmp.yaml @@ -136,7 +136,7 @@ spack: - "trexio@2.5.0" view: default: - root: ./spack-env/view + root: /opt/spack/view exclude: # Exclude gcc-runtime to avoid adding a copy of libgomp.so to the view - gcc-runtime diff --git a/tools/spack/cp2k_deps_ssmp.yaml b/tools/spack/cp2k_deps_ssmp.yaml index a6a3c52b58..31ea232bfc 100644 --- a/tools/spack/cp2k_deps_ssmp.yaml +++ b/tools/spack/cp2k_deps_ssmp.yaml @@ -85,7 +85,7 @@ spack: - "trexio@2.5.0" view: default: - root: ./spack-env/view + root: /opt/spack/view exclude: # Exclude gcc-runtime to avoid adding a copy of libgomp.so to the view - gcc-runtime