update base container, use gh200 container builder, remove clang

ci/baseimage.cuda.Dockerfile

@@ -1,6 +1,6 @@
-FROM ubuntu:22.04 as builder
+FROM ubuntu:24.04 as builder
 
-ARG CUDA_ARCH=60
+ARG CUDA_ARCH=90
 
 ENV DEBIAN_FRONTEND noninteractive
 
@@ -10,24 +10,24 @@ ENV PATH="/spack/bin:${PATH}"
 
 ENV MPICH_VERSION=3.4.3
 
-ENV CMAKE_VERSION=3.26.3
+ENV CMAKE_VERSION=3.31.2
 
 RUN apt-get -y update
 
 RUN apt-get install -y apt-utils
 
 # install basic tools
-RUN apt-get install -y --no-install-recommends gcc g++ gfortran clang libomp-14-dev git make unzip file \
+RUN apt-get install -y --no-install-recommends gcc g++ gfortran git make unzip file \
   vim wget pkg-config python3-pip python3-dev cython3 python3-pythran curl tcl m4 cpio automake meson \
   xz-utils patch patchelf apt-transport-https ca-certificates gnupg software-properties-common perl tar bzip2 \
   liblzma-dev libbz2-dev
 
 # install CMake
-RUN wget https://github.com/Kitware/CMake/releases/download/v${CMAKE_VERSION}/cmake-${CMAKE_VERSION}-linux-x86_64.tar.gz -O cmake.tar.gz && \
+RUN wget https://github.com/Kitware/CMake/releases/download/v${CMAKE_VERSION}/cmake-${CMAKE_VERSION}-linux-aarch64.tar.gz -O cmake.tar.gz && \
     tar zxvf cmake.tar.gz --strip-components=1 -C /usr
 
 # get latest version of spack
-RUN git clone -b v0.21.2 https://github.com/spack/spack.git
+RUN git clone -b releases/v0.23 https://github.com/spack/spack.git
 
 # add local repo to spack
 COPY ./spack /opt/spack
@@ -39,26 +39,24 @@ RUN spack config add config:install_tree:root:/opt/local
 RUN spack config add packages:all:variants:cuda_arch=${CUDA_ARCH}
 
 # find all external packages
-RUN spack external find --all
+RUN spack external find --all --exclude=openssl
 
 # find compilers
 RUN spack compiler find
 
 # install yq (utility to manipulate the yaml files)
-RUN wget -qO /usr/local/bin/yq https://github.com/mikefarah/yq/releases/latest/download/yq_linux_386 && chmod a+x /usr/local/bin/yq
+RUN wget -qO /usr/local/bin/yq https://github.com/mikefarah/yq/releases/latest/download/yq_linux_arm64 && chmod a+x /usr/local/bin/yq
 
-# change the fortran compilers: for gcc the gfortran is already properly set and the change has no effect; add it for clang
-RUN yq -i '.compilers[0].compiler.paths.f77 = "/usr/bin/gfortran"' /root/.spack/linux/compilers.yaml && \
-    yq -i '.compilers[0].compiler.paths.fc = "/usr/bin/gfortran"' /root/.spack/linux/compilers.yaml  && \
-    yq -i '.compilers[1].compiler.paths.f77 = "/usr/bin/gfortran"' /root/.spack/linux/compilers.yaml && \
-    yq -i '.compilers[1].compiler.paths.fc = "/usr/bin/gfortran"' /root/.spack/linux/compilers.yaml
+
+# # change the fortran compilers: for gcc the gfortran is already properly set and the change has no effect; add it for clang
+# RUN yq -i '.compilers[0].compiler.paths.f77 = "/usr/bin/gfortran"' /root/.spack/linux/compilers.yaml && \
+#     yq -i '.compilers[0].compiler.paths.fc = "/usr/bin/gfortran"' /root/.spack/linux/compilers.yaml  && \
+#     yq -i '.compilers[1].compiler.paths.f77 = "/usr/bin/gfortran"' /root/.spack/linux/compilers.yaml && \
+#     yq -i '.compilers[1].compiler.paths.fc = "/usr/bin/gfortran"' /root/.spack/linux/compilers.yaml
 
 # install MPICH
 RUN spack install mpich@${MPICH_VERSION} %gcc
 
-# install openmpi
-RUN spack install openmpi %gcc
-
 # install libvdwxc
 RUN spack install libvdwxc %gcc +mpi ^mpich@${MPICH_VERSION}
 
@@ -67,28 +65,21 @@ RUN spack install openblas %gcc +fortran
 
 RUN spack install magma %gcc +cuda +fortran ^openblas
 
-RUN spack install nlcglib@master %gcc +cuda
-
 # for the MPI hook
 RUN echo $(spack find --format='{prefix.lib}' mpich) > /etc/ld.so.conf.d/mpich.conf
 RUN ldconfig
 
-# create environments for several configurations and install dependencies
-RUN spack env create -d /sirius-env-clang && \
-    spack -e /sirius-env-clang add "sirius@develop %clang build_type=RelWithDebInfo ~cuda ~fortran +tests +pugixml ^openblas%gcc ^libxc%gcc ^mpich%gcc " && \
-    spack -e /sirius-env-clang develop -p /sirius-src sirius@develop && \
-    spack -e /sirius-env-clang install --only=dependencies --fail-fast
+# # create environments for several configurations and install dependencies
+# RUN spack env create -d /sirius-env-clang && \
+#     spack -e /sirius-env-clang add "sirius@develop %clang build_type=RelWithDebInfo ~cuda ~fortran +tests +pugixml ^openblas%gcc ^libxc%gcc ^mpich%gcc " && \
+#     spack -e /sirius-env-clang develop -p /sirius-src sirius@develop && \
+#     spack -e /sirius-env-clang install --only=dependencies --fail-fast
 
 RUN spack env create -d /sirius-env-cuda && \
     spack -e /sirius-env-cuda add "sirius@develop %gcc build_type=RelWithDebInfo +scalapack +tests +pugixml +apps +cuda +magma +python ^netlib-scalapack ^mpich ^openblas threads=openmp" && \
     spack -e /sirius-env-cuda develop -p /sirius-src sirius@develop && \
     spack -e /sirius-env-cuda install --only=dependencies --fail-fast
 
-RUN spack env create -d /sirius-env-cuda-mkl-mpich && \
-    spack -e /sirius-env-cuda-mkl-mpich add "sirius@develop %gcc build_type=RelWithDebInfo +tests +pugixml +apps +cuda +scalapack +magma ^mpich ^intel-oneapi-mkl+cluster" && \
-    spack -e /sirius-env-cuda-mkl-mpich develop -p /sirius-src sirius@develop && \
-    spack -e /sirius-env-cuda-mkl-mpich install --only=dependencies --fail-fast
-
 RUN spack env create -d /sirius-env-elpa && \
     spack -e /sirius-env-elpa add "sirius@develop %gcc build_type=RelWithDebInfo +tests +pugixml +apps +cuda +scalapack +elpa ^netlib-scalapack ^mpich ^openblas ^elpa+cuda" && \
     spack -e /sirius-env-elpa develop -p /sirius-src sirius@develop && \
@@ -104,15 +95,15 @@ RUN spack env create -d /sirius-env-nlcg && \
     spack -e /sirius-env-nlcg develop -p /sirius-src sirius@develop && \
     spack -e /sirius-env-nlcg install --only=dependencies --fail-fast
 
-RUN spack env create -d /sirius-env-openmpi && \
-    spack -e /sirius-env-openmpi add "sirius@develop %gcc +tests +pugixml +apps +scalapack +fortran build_type=RelWithDebInfo ^netlib-scalapack ^openblas ^openmpi" && \
-    spack -e /sirius-env-openmpi develop -p /sirius-src sirius@develop && \
-    spack -e /sirius-env-openmpi install --only=dependencies --fail-fast
+# RUN spack env create -d /sirius-env-openmpi && \
+#     spack -e /sirius-env-openmpi add "sirius@develop %gcc +tests +pugixml +apps +scalapack +fortran build_type=RelWithDebInfo ^netlib-scalapack ^openblas ^openmpi" && \
+#     spack -e /sirius-env-openmpi develop -p /sirius-src sirius@develop && \
+#     spack -e /sirius-env-openmpi install --only=dependencies --fail-fast
 
-RUN spack env create -d /sirius-env-cuda-sequential && \
-    spack -e /sirius-env-cuda-sequential add "sirius@develop %gcc +cuda +tests +pugixml +apps +fortran build_type=RelWithDebInfo ^openblas ^openmpi" && \
-    spack -e /sirius-env-cuda-sequential develop -p /sirius-src sirius@develop && \
-    spack -e /sirius-env-cuda-sequential install --only=dependencies --fail-fast
+# RUN spack env create -d /sirius-env-cuda-sequential && \
+#     spack -e /sirius-env-cuda-sequential add "sirius@develop %gcc +cuda +tests +pugixml +apps +fortran build_type=RelWithDebInfo ^openblas ^openmpi" && \
+#     spack -e /sirius-env-cuda-sequential develop -p /sirius-src sirius@develop && \
+#     spack -e /sirius-env-cuda-sequential install --only=dependencies --fail-fast
 
 RUN spack env create -d /sirius-env-vdwxc-cuda && \
     spack -e /sirius-env-vdwxc-cuda add "sirius@develop %gcc build_type=RelWithDebInfo +fortran +tests +pugixml +apps +vdwxc +cuda +nlcglib ^openblas ^mpich +cuda" && \

ci/cscs-daint.yml

@@ -7,14 +7,15 @@ stages:
   - test
 
 build base cuda image:
-  extends: .container-builder-dynamic-name
+  extends: [.dynamic-image-name, .container-builder-cscs-gh200]
   stage: baseimage
   timeout: 10h
   variables:
+    SLURM_TIMELIMIT: 600
     DOCKERFILE: ci/baseimage.cuda.Dockerfile
     WATCH_FILECHANGES: ci/baseimage.cuda.Dockerfile
     PERSIST_IMAGE_NAME: $CSCS_REGISTRY_PATH/base/sirius-ci
-    DOCKER_BUILD_ARGS: '["CUDA_ARCH=60"]'
+    DOCKER_BUILD_ARGS: '["CUDA_ARCH=90"]'
 
 build base rocm image:
   extends: .container-builder-dynamic-name
@@ -27,18 +28,8 @@ build base rocm image:
     PERSIST_IMAGE_NAME: $CSCS_REGISTRY_PATH/base/sirius-ci
     DOCKER_BUILD_ARGS: '["ROCM_ARCH=gfx90a"]'
 
-build cuda image mkl:
-  extends: .container-builder
-  needs: ["build base cuda image"]
-  stage: build
-  variables:
-    DOCKERFILE: ci/build.Dockerfile
-    PERSIST_IMAGE_NAME: discard
-    ENVPATH: "/sirius-env-cuda-mkl-mpich"
-    DOCKER_BUILD_ARGS: '["BASE_IMAGE=${BASE_IMAGE}", "ENVPATH=$ENVPATH"]'
-
 build cuda image:
-  extends: .container-builder
+  extends: [.dynamic-image-name, .container-builder-cscs-gh200]
   needs: ["build base cuda image"]
   stage: build
   variables:
@@ -59,7 +50,7 @@ build rocm image:
     DOCKER_BUILD_ARGS: '["BASE_IMAGE=${BASE_IMAGE}", "ENVPATH=$ENVPATH"]'
 
 build elpa cuda image:
-  extends: .container-builder
+  extends: .container-builder-cscs-gh200
   needs: ["build base cuda image"]
   stage: build
   variables:
@@ -69,7 +60,7 @@ build elpa cuda image:
     DOCKER_BUILD_ARGS: '["BASE_IMAGE=${BASE_IMAGE}", "ENVPATH=$ENVPATH"]'
 
 build sequential eigen-solver cuda image:
-  extends: .container-builder
+  extends: .container-builder-cscs-gh200
   needs: ["build base cuda image"]
   stage: build
   variables:
@@ -79,7 +70,7 @@ build sequential eigen-solver cuda image:
     DOCKER_BUILD_ARGS: '["BASE_IMAGE=${BASE_IMAGE}", "ENVPATH=$ENVPATH"]'
 
 build fp32 cuda image:
-  extends: .container-builder
+  extends: .container-builder-cscs-gh200
   needs: ["build base cuda image"]
   stage: build
   variables:
@@ -89,7 +80,7 @@ build fp32 cuda image:
     DOCKER_BUILD_ARGS: '["BASE_IMAGE=${BASE_IMAGE}", "ENVPATH=$ENVPATH"]'
 
 build vdwxc cuda image:
-  extends: .container-builder
+  extends: .container-builder-cscs-gh200
   needs: ["build base cuda image"]
   stage: build
   variables:
@@ -100,7 +91,7 @@ build vdwxc cuda image:
     DOCKER_BUILD_ARGS: '["BASE_IMAGE=${BASE_IMAGE}", "ENVPATH=$ENVPATH"]'
 
 build nlcg image:
-  extends: .container-builder
+  extends: .container-builder-cscs-gh200
   needs: ["build base cuda image"]
   stage: build
   variables:
@@ -109,26 +100,15 @@ build nlcg image:
     ENVPATH: "/sirius-env-nlcg"
     DOCKER_BUILD_ARGS: '["BASE_IMAGE=${BASE_IMAGE}", "ENVPATH=$ENVPATH"]'
 
-build clang image:
-  extends: .container-builder
-  needs: ["build base cuda image"]
-  stage: build
-  variables:
-    DOCKERFILE: ci/build.Dockerfile
-    PERSIST_IMAGE_NAME: discard
-    # reuse openblas, libxc and spfft from gcc build
-    ENVPATH: "/sirius-env-clang"
-    DOCKER_BUILD_ARGS: '["BASE_IMAGE=${BASE_IMAGE}", "ENVPATH=$ENVPATH"]'
-
-build openmpi image:
-  extends: .container-builder
-  needs: ["build base cuda image"]
-  stage: build
-  variables:
-    DOCKERFILE: ci/build.Dockerfile
-    PERSIST_IMAGE_NAME: discard
-    ENVPATH: "/sirius-env-openmpi"
-    DOCKER_BUILD_ARGS: '["BASE_IMAGE=${BASE_IMAGE}", "ENVPATH=$ENVPATH"]'
+# build openmpi image:
+#   extends: .container-builder
+#   needs: ["build base cuda image"]
+#   stage: build
+#   variables:
+#     DOCKERFILE: ci/build.Dockerfile
+#     PERSIST_IMAGE_NAME: discard
+#     ENVPATH: "/sirius-env-openmpi"
+#     DOCKER_BUILD_ARGS: '["BASE_IMAGE=${BASE_IMAGE}", "ENVPATH=$ENVPATH"]'
 
 .run_tests:
   extends: .container-runner-daint-gpu
@@ -154,8 +134,6 @@ build openmpi image:
     SLURM_UNBUFFEREDIO: ''
     SLURM_WAIT: 0
 
-
-
 gpu serial:
   extends: .run_tests
   variables:

ci/github-ci/Dockerfile

@@ -1,6 +1,6 @@
 FROM ubuntu:22.04 as builder
 
-ARG CUDA_ARCH=60
+ARG CUDA_ARCH=90
 
 ENV DEBIAN_FRONTEND=noninteractive \
     PATH="$PATH:/spack/bin"