ci: add pangea-4 build

.github/workflows/docker_build_tpls.yml

@@ -67,6 +67,12 @@ jobs:
             DOCKER_ROOT_IMAGE: 7g8efcehpff/pangea-almalinux8-gcc9.4-openmpi4.1.2-cuda11.5.0-openblas0.3.18:4
             HOST_ARCH: ppc64le
             RUNS_ON: streak2
+          - name: Pangea 4 (centos 8, gcc 12.1.0, hpcx 2.20.0, mkl 2023.2.0)
+            DOCKER_REPOSITORY: geosx/pangea4-gcc12.1-hpcxompi2.20.0-onemkl2023.2.0
+            TPL_DOCKERFILE: docker/TotalEnergies/pangea-4/pangea4-tpl.Dockerfile
+            DOCKER_ROOT_IMAGE: onetechssc/pangea4:gcc12.1-hpcxompi2.20.0-onemkl2023.2.0_v1.0
+            INSTALL_DIR_ROOT: /workrd/SCR/NUM/GEOS_environment/p4/install/tpl
+            RUNS_ON: ubuntu-latest
           - name: Sherlock CPU (centos 7.9.2009, gcc 10.1.0, open-mpi 4.1.2, openblas 0.3.10, zlib 1.2.11)
             DOCKER_REPOSITORY: geosx/sherlock-gcc10.1.0-openmpi4.1.2-openblas0.3.10-zlib1.2.11
             TPL_DOCKERFILE: docker/Stanford/Dockerfile

docker/TotalEnergies/Pangea3.Dockerfile

@@ -49,7 +49,7 @@ RUN --mount=src=.,dst=$SRC_DIR,readwrite cd ${SRC_DIR} && \
 # Run uberenv
      ./scripts/uberenv/uberenv.py \
        --spec "%gcc@9.4.0+cuda~uncrustify~openmp~pygeosx cuda_arch=70 ^cuda@11.5.0+allow-unsupported-compilers ^caliper~gotcha~sampler~libunwind~libdw~papi" \
-       --spack-env-file=${SRC_DIR}/docker/pangea-spack.yaml \
+       --spack-env-file=${SRC_DIR}/docker/pangea3-spack.yaml \
        --project-json=.uberenv_config.json \
        --prefix ${GEOSX_TPL_DIR} \
        -k && \

docker/TotalEnergies/pangea-4/pangea4-gcc-hpcxompi-onemkl.Dockerfile

@@ -0,0 +1,81 @@
+#######################################
+# Pangea 4 image : gcc - hpcxompi - onemkl
+#######################################
+#
+# Installs :
+#   - hpcx             = 2.20.0
+#   - intel-oneapi-mkl = 2023.2.0
+#
+#######################################
+#
+# Description :
+#   - the image is based on onetechssc/pangea4:gcc12.1_v1.0 built from pangea4-gcc.Dockerfile
+#   - this image is deployed as onetechssc/pangea4:gcc12.1-hpcx2.20.0-onemkl2023.2.0_v1.0
+#   - oneAPI MKL is installed via spack (as done for Pangea 4)
+#   - hpcx is installed by extracting the tarball (as done for Pangea 4)
+#   - gcc wrappers are created to mimic the Cray environment (cc, CC, ftn)
+#
+# Usage :
+#   build the image:
+#   - podman build --format docker -t onetechssc/pangea4:gcc12.1-hpcxompi2.20.0-onemkl2023.2.0_v1.0 -f pangea4-gcc-hpcxompi-onemkl.Dockerfile -v /etc/pki/ca-trust/extracted/pem/:/etc/pki/ca-trust/extracted/pem  .
+#   run the image:
+#   - podman run -it --detach --privileged --name pangea4_gcc_hpcxompi_onemkl -v /etc/pki/ca-trust/extracted/pem/:/etc/pki/ca-trust/extracted/pem localhost/onetechssc/pangea4:gcc12.1-hpcxompi2.20.0-onemkl2023.2.0_v1.0
+#   - podman exec -it pangea4_gcc_hpcxompi_onemkl /bin/bash
+#   push the image (requires to be part of the onetechssc docker organization):
+#   - podman login docker.io
+#   - podman push localhost/onetechssc/pangea4:gcc12.1-hpcxompi2.20.0-onemkl2023.2.0_v1.0 docker://docker.io/onetechssc/pangea4:gcc12.1-hpcxompi2.20.0-onemkl2023.2.0_v1.0
+#
+#######################################
+
+# -------------------------------------
+# PANGEA4 - GCC-HPCX-MKL
+FROM docker.io/onetechssc/pangea4:gcc12.1_v1.0 AS pangea4
+# ------
+# LABELS
+LABEL description="Pangea 4 image : gcc - cmake - python - hpcx - mkl"
+LABEL version="1.0"
+LABEL maintainer="TotalEnergies HPC Team"
+# ------
+# ARGS
+ARG ONEAPI_MKL_VERSION=2023.2.0
+ARG HPCX_VERSION=2.20
+ARG HPCX_FULL_NAME="hpcx-v$HPCX_VERSION-gcc-mlnx_ofed-redhat8-cuda12-x86_64"
+ARG HPCX_TARBALL="$HPCX_FULL_NAME.tbz"
+ARG HPCX_URL="http://www.mellanox.com/downloads/hpc/hpc-x/v$HPCX_VERSION/$HPCX_TARBALL"
+ARG CRAY_WRAPPERS_DIR=/sw/cray-wrappers
+# ------
+# INSTALL
+# spack config (make sure you survive our wonderfull proxy)
+RUN spack config --scope defaults add config:connect_timeout:120
+RUN spack config --scope defaults add config:url_fetch_method:curl
+# intel-oneapi-mkl
+RUN spack install intel-oneapi-mkl@$ONEAPI_MKL_VERSION %gcc@$GCC_VERSION
+# hpcx not available in spack -> download and untar in /sw directory
+RUN mkdir -p /sw && \
+    spack load wget && \
+    wget --ca-certificate=/etc/pki/ca-trust/extracted/pem/tls-ca-bundle.pem $HPCX_URL -O /tmp/$HPCX_TARBALL && \
+    tar -xvf /tmp/$HPCX_TARBALL -C /sw && \
+    rm -f /tmp/$HPCX_TARBALL
+ENV HPCX_HOME=/sw/$HPCX_FULL_NAME
+# numpy with mkl
+RUN spack install py-numpy %gcc@$GCC_VERSION ^python@$PYTHON_VERSION ^intel-oneapi-mkl@$ONEAPI_MKL_VERSION
+# ------
+# ENV
+# create wrappers for gcc
+RUN mkdir -p $CRAY_WRAPPERS_DIR && \
+    spack load gcc@$GCC_VERSION python@$PYTHON_VERSION cmake@$CMAKE_VERSION intel-oneapi-mkl@$ONEAPI_MKL_VERSION && \
+    GCC_INSTALL_DIR=$(spack location -i gcc@$GCC_VERSION) && \
+    ln -s ${GCC_INSTALL_DIR}/bin/gcc $CRAY_WRAPPERS_DIR/cc && \
+    ln -s ${GCC_INSTALL_DIR}/bin/g++ $CRAY_WRAPPERS_DIR/CC && \
+    ln -s ${GCC_INSTALL_DIR}/bin/gfortran $CRAY_WRAPPERS_DIR/ftn
+# create env script
+RUN <<EOF cat > /root/.setup_env.sh
+. /opt/spack/share/spack/setup-env.sh
+spack load gcc@$GCC_VERSION python@$PYTHON_VERSION cmake@$CMAKE_VERSION intel-oneapi-mkl@$ONEAPI_MKL_VERSION py-numpy
+source ${HPCX_HOME}/hpcx-init.sh
+hpcx_load
+export PATH=$CRAY_WRAPPERS_DIR:\$PATH
+export GCC_INSTALL_DIR=$(spack location -i gcc@$GCC_VERSION)
+export GOMP_ROOT=\${GCC_INSTALL_DIR}/lib64
+EOF
+RUN chmod +x /root/.setup_env.sh

docker/TotalEnergies/pangea-4/pangea4-gcc.Dockerfile

@@ -0,0 +1,67 @@
+# syntax=docker/dockerfile:1.4
+
+#######################################
+# Pangea 4 image : gcc - cmake - python
+#######################################
+#
+# Installs :
+#   - gcc    = 12.1
+#   - cmake  = 3.27.9
+#   - python = 3.11
+#
+#######################################
+#
+# Description :
+#   - the image is based on spack/centos-stream:latest (CentOS Stream 8 image with spack installed)
+#   - this image is deployed as onetechssc/pangea4:gcc12.1_v1.0
+#   - gcc, cmake, python and wget are installed via spack (as done for Pangea 4)
+#
+# Usage :
+#   build the image:
+#   - podman build --format docker -t onetechssc/pangea4:gcc12.1_v1.0 -f pangea4-gcc.Dockerfile -v /etc/pki/ca-trust/extracted/pem/:/etc/pki/ca-trust/extracted/pem  .
+#   run the image:
+#   - podman run -it --detach --privileged --name pangea4_gcc -v /etc/pki/ca-trust/extracted/pem/:/etc/pki/ca-trust/extracted/pem localhost/onetechssc/pangea4:gcc12.1_v1.0
+#   - podman exec -it pangea4_gcc /bin/bash
+#   push the image (requires to be part of the onetechssc docker organization):
+#   - podman login docker.io
+#   - podman push localhost/onetechssc/pangea4:gcc12.1_v1.0 docker://docker.io/onetechssc/pangea4:gcc12.1_v1.0
+#
+#######################################
+
+# -------------------------------------
+# PANGEA4 - BASE [GCC - CMAKE - PYTHON]
+# install tools via spack for linux/x86_64 architecture and redhat8 platform
+FROM --platform=linux/x86_64 docker.io/spack/centos-stream:latest AS pangea4-base
+# ------
+# LABELS
+LABEL description="Pangea 4 image : gcc - cmake - python"
+LABEL version="1.0"
+LABEL maintainer="TotalEnergies HPC Team"
+# ------
+# ARGS
+ARG GCC_VERSION=12.1
+ARG CMAKE_VERSION=3.27.9
+ARG PYTHON_VERSION=3.11
+# ------
+# INSTALL
+# spack config (make sure you survive our wonderfull proxy)
+RUN spack config --scope defaults add config:connect_timeout:120
+RUN spack config --scope defaults add config:url_fetch_method:curl
+# gcc
+RUN spack install gcc@$GCC_VERSION
+RUN . /opt/spack/share/spack/setup-env.sh &&\
+    spack load gcc@$GCC_VERSION &&\
+    spack compiler find
+# python
+RUN spack install python@$PYTHON_VERSION %gcc@$GCC_VERSION
+# cmake (openssl error when using curl)
+RUN spack config --scope defaults add config:url_fetch_method:urllib &&\
+    spack install cmake@$CMAKE_VERSION %gcc@$GCC_VERSION &&\
+    spack config --scope defaults add config:url_fetch_method:curl
+# wget
+RUN spack install wget %gcc@$GCC_VERSION
+# ------
+# ENV
+ENV GCC_VERSION=${GCC_VERSION}
+ENV CMAKE_VERSION=${CMAKE_VERSION}
+ENV PYTHON_VERSION=${PYTHON_VERSION}