Add Pangea 4 docker build

.github/workflows/docker_build_tpls.yml

@@ -61,13 +61,20 @@ jobs:
             DOCKER_REPOSITORY: geosx/rockylinux8-clang17-cuda12.5
             TPL_DOCKERFILE: docker/tpl-rockylinux-clang-cuda-12.Dockerfile
             RUNS_ON: Runner_4core_16GB
-          - name: Pangea 3 (AlmaLinux 8.8, gcc 9.4.0, open-mpi 4.1.2, cuda 11.5.0, openblas 0.3.10)
-            DOCKER_REPOSITORY: geosx/pangea3-almalinux8-gcc9.4-openmpi4.1.2-cuda11.5.0-openblas0.3.18
-            TPL_DOCKERFILE: docker/TotalEnergies/Pangea3.Dockerfile
-            HOST_CONFIG: host-configs/TOTAL/pangea3-gcc8.4.1-openmpi-4.1.2.cmake
-            DOCKER_ROOT_IMAGE: 7g8efcehpff/pangea-almalinux8-gcc9.4-openmpi4.1.2-cuda11.5.0-openblas0.3.18:4
+          - name: Pangea 3 (AlmaLinux 8.8, gcc 11.4.0, open-mpi 4.1.6, cuda 11.8.0, openblas 0.3.10)
+            DOCKER_REPOSITORY: geosx/pangea3-almalinux8-gcc11.4.0-openmpi4.1.6-cuda11.8.0-openblas0.3.18
+            TPL_DOCKERFILE: docker/TotalEnergies/pangea-3/pangea3-tpl.Dockerfile
+            DOCKER_ROOT_IMAGE: onetechssc/pangea3:almalinux8-gcc11.4.0-openmpi4.1.6-cuda11.8.0-openblas0.3.18_v2.0
+            HOST_CONFIG: host-configs/TotalEnergies/pangea-3/pangea3-gcc11.4.0-openmpi-4.1.6.cmake
             HOST_ARCH: ppc64le
             RUNS_ON: streak2
+          - name: Pangea 4 (redhat 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
+            HOST_CONFIG: host-configs/TotalEnergies/pangea-4/pangea4-gcc12.1-hpcxompi2.20.0-onemkl2023.2.0.cmake
+            INSTALL_DIR_ROOT: /workrd/SCR/NUM/GEOS_environment/p4/install/tpl
+            RUNS_ON: ubuntu-latest
 
     steps:
     - name: Checkout

docker/Stanford/Sherlock.Dockerfile

@@ -1,6 +1,5 @@
 # This Dockerfile aims at reproducing (some part of) the SHERLOCK environment.
-# Please see TotalEnergies/Pangea2.Dockerfile for fully commented version
-
+#
 # While loading module ompi4.1.2 on Sherlock, the following are aut-loaded:
 #         UCX/1.12.1
 # 		  LIBFABRIC/1.14.0

docker/TotalEnergies/README.md

@@ -0,0 +1,20 @@
+# TotalEnergies Dockerfiles
+
+## Overview
+
+This directory contains several Dockerfiles used for building and deploying the TPLs.
+Below is a table summarizing the purpose and key characteristics of each Dockerfile.
+
+| Dockerfile                               | Description                                                                   | Base Image                    | Key Components Installed                                             |
+|------------------------------------------|-------------------------------------------------------------------------------|-------------------------------|----------------------------------------------------------------------|
+| `pangea3-gcc-openmpi-openblas.Dockerfile`| Builds a toolchain with GCC, OpenMPI, CUDA, and OpenBLAS for GEOS on Pangea 3.| `ppc64le/almalinux:8`         | GCC, OpenMPI, CUDA, OpenBLAS, CMake, Python3.8                       |
+| `pangea3-tpl.Dockerfile`                 | Builds third-party libraries for GEOS on Pangea 3 environment.                | `pangea3-gcc-openmpi-openblas`| GCC, OpenMPI, CUDA, OpenBLAS, CMake, Python3.8, TPLs                 |
+| `pangea4-gcc.Dockerfile`                 | Builds a toolchain with GCC, CMake and Python on Pangea 4.                    | `spack/centos-stream`         | GCC, CMake, Python3.11, Wget                                         |
+| `pangea4-gcc-hpcxompi-onemkl.Dockerfile` | Builds a toolchain with GCC, HPCXOMPI and ONEMKL on Pangea 4.                 | `pangea4-gcc`                 | GCC, CMake, Python3.11, Wget, HPCXOMPI, ONEMKL                       |
+| `pangea4-tpl.Dockerfile`                 | Builds third-party libraries for GEOS on Pangea 4 environment.                | `pangea4-gcc-hpcxompi-onemkl` | GCC, CMake, Python3.11, Wget, HPCXOMPI, ONEMKL, ninja, sccache, TPLs |
+
+## DockerHub
+
+The Docker images built from the ${cluster}.Dockerfile are available on DockerHub under for:
+  - pangea3 cluster : [7g8efcehpff/pangea-almalinux8-gcc9.4-openmpi4.1.2-cuda11.5.0-openblas0.3.18](https://hub.docker.com/r/7g8efcehpff/pangea-almalinux8-gcc9.4-openmpi4.1.2-cuda11.5.0-openblas0.3.18), will move to onetechssc/pangea3 once newer version of gcc is available.
+  - pangea4 cluster : [onetechssc/pangea4](https://hub.docker.com/r/onetechssc/pangea4)

docker/TotalEnergies/Pangea3-base.Dockerfile → docker/TotalEnergies/pangea-3/pangea3-gcc-openmpi-openblas.Dockerfile

@@ -1,10 +1,48 @@
-# This Dockerfile is used to build a docker image reproducing the Pangea installation over a ppc64le architecture:
-# It is not directly callable by the TPL ci but the built image is.
-
 # syntax=docker/dockerfile:1
-FROM ppc64le/almalinux:8
 
-# Install other needed packages
+#######################################
+# Pangea 3 image : gcc - openmpi - openblas
+#######################################
+#
+# Installs :
+#   - gcc      = 11.4.0
+#   - cmake    = 3.27.9
+#   - openmpi  = 4.1.6
+#   - openblas = 0.3.18
+#   - cuda     = 11.8.0
+#
+#######################################
+#
+# Description :
+#   - this Dockerfile is used to build a docker image reproducing the Pangea-3 installation over a ppc64le architecture:
+#   - it is not directly callable by the TPL ci but the built image is.
+#   - the image is based on ppc64le/almalinux:8
+#   - this image is deployed as onetechssc/pangea3:almalinux8-gcc11.4.0-openmpi4.1.6-cuda11.8.0-openblas0.3.18_v2.0
+#   - gcc, cmake, openmpi, openblas and cuda are copied from the tarball directory of Pangea 3
+#
+# Usage :
+#   build the image:
+#   - copy the tarball directory from the Pangea 3 repository to the current directory
+#   - podman build -f pangea3-gcc-openmpi-openblas.Dockerfile -t onetechssc/pangea3:almalinux8-gcc11.4.0-openmpi4.1.6-cuda11.8.0-openblas0.3.18_v2.0 -v /etc/pki/ca-trust/extracted/pem/:/etc/pki/ca-trust/extracted/pem/
+#   run the image:
+#   - podman run -it --detach --privileged --name pangea3_gcc_ompi_oblas -v /etc/pki/ca-trust/extracted/pem/:/etc/pki/ca-trust/extracted/pem localhost/onetechssc/pangea3:almalinux8-gcc11.4.0-openmpi4.1.6-cuda11.8.0-openblas0.3.18_v2.0
+#   - podman exec -it pangea3_gcc_ompi_oblas /bin/bash
+#   push the image (requires to be part of the onetechssc docker organization):
+#   - podman login docker.io
+#   - podman push pangea3:almalinux8-gcc11.4.0-openmpi4.1.6-cuda11.8.0-openblas0.3.18_v2.0 docker://docker.io/onetechssc/pangea3:almalinux8-gcc11.4.0-openmpi4.1.6-cuda11.8.0-openblas0.3.18_v2.0
+#
+#######################################
+
+FROM ppc64le/almalinux:8 AS pangea3
+
+# ------
+# LABELS
+LABEL description="Pangea 3 image : gcc - cmake - openmpi - openblas - cuda"
+LABEL version="2.0"
+LABEL maintainer="TotalEnergies HPC Team"
+
+# ------
+# INSTALL BASE PACKAGES
 RUN dnf install -y \
     # gcc deps \
     libmpc-devel.ppc64le glibc-devel \
@@ -27,31 +65,32 @@ RUN dnf install -y \
 
 ## Temporary local variables needed buy several modules
 ARG MODULE_PATH="/data_local/sw"
-
-ARG SPACK_PATH="spack/0.17.0/opt/spack/linux-rhel8-power9le"
+ARG SPACK_PATH="spack/0.22.1/opt/spack/linux-rhel8-power9le"
 
 ARG COMPILER="gcc"
 ARG DEFAULT_COMPILER_VER="8.4.1"
 ARG SPACK_COMPILER_VER=$DEFAULT_COMPILER_VER
-ARG MODULE_COMPILER_VER="9.4.0"
+ARG MODULE_COMPILER_VER="11.4.0"
 
 ARG SPACK_COMPILER=$COMPILER-$SPACK_COMPILER_VER
 
 ## liblustre
 COPY ./tarball/liblustreapi.so.1 /lib64/
 
-## CMake
+# ------
+# CMAKE
 ADD ./tarball/cmake-*.tgz /
 
 ### Environment variables to export
-ENV PATH="/data_local/appli_local/MTS/GEOSX/cmake/3.26.4/bin:${PATH}"
+ENV PATH="$MODULE_PATH/$SPACK_PATH/$SPACK_COMPILER/cmake-3.27.9-yfuovjb3tx73ymsxuw5hoxv3eqdchned/bin:${PATH}"
 
-## gcc
+# ------
+# GCC
 ADD ./tarball/gcc-*.tgz /
 
 ### Temporary local variables
 ARG GCC_VER=$COMPILER-$MODULE_COMPILER_VER
-ARG GCC_DIR="$GCC_VER-xe5cqnyajaqz75up3gflln5zlj2rue5v"
+ARG GCC_DIR="$GCC_VER-bbeypfg5smd3pgbsdswprcja7cxdxyqn"
 
 ### Environment variables to export
 ENV CPATH="$MODULE_PATH/$SPACK_PATH/$SPACK_COMPILER/$GCC_DIR/include:${CPATH}" \
@@ -68,11 +107,12 @@ $MODULE_PATH/$SPACK_PATH/$SPACK_COMPILER/$GCC_DIR/lib64:${LD_RUN_PATH}" \
     FC=gfortran \
     GCC_ROOT=$MODULE_PATH/$SPACK_PATH/$SPACK_COMPILER/$GCC_DIR
 
-## ompi
+# ------
+# OMPI
 ADD ./tarball/ompi-*.tgz /
 
 ### Temporary local variables
-ARG MPI_VER="4.1.2"
+ARG MPI_VER="4.1.6"
 ARG MPI_DIR="openmpi/$MPI_VER"
 ARG MPI_PREFIX="OMPI"
 
@@ -92,14 +132,15 @@ ENV CPATH="$MODULE_PATH/$MPI_DIR/env/$SPACK_COMPILER/include:${CPATH}" \
     OMPI_MCA_btl_openib_allow_ib="true" \
     OMPI_MCA_btl_openib_warn_default_gid_prefix="0"
 
-## Cuda
+# ------
+# CUDA
 ADD ./tarball/cuda-*.tgz /
 
 ### Temporary local variables
 ARG LIBCUDA_VER=450.156.00
 
 ARG CUDA_VER_MAJ="11"
-ARG CUDA_VER_MIN="5"
+ARG CUDA_VER_MIN="8"
 ARG CUDA_VER_PATCH="0"
 ARG CUDA_VER="$CUDA_VER_MAJ.$CUDA_VER_MIN.$CUDA_VER_PATCH"
 ARG CUDA_DIR="cuda/$CUDA_VER"
@@ -128,7 +169,8 @@ $MODULE_PATH/$CUDA_DIR/samples/bin/ppc64le/linux/release:${PATH}" \
     CUDA_VERSION="$CUDA_VER_MAJ.$CUDA_VER_MIN" \
     NVHPC_CUDA_HOME="$MODULE_PATH/$CUDA_DIR"
 
-## Openblas
+# ------
+# OPENBLAS
 ADD ./tarball/openblas-*.tgz /
 
 ### Temporary local variables
@@ -139,15 +181,16 @@ ARG BLAS_VER_MIN="3"
 ARG BLAS_VER_PATCH="18"
 ARG BLAS_DISTRIB="openblas"
 ARG BLAS_VER="$BLAS_VER_MAJ.$BLAS_VER_MIN.$BLAS_VER_PATCH"
-ARG BLAS_DIR="$BLAS_DISTRIB-$BLAS_VER-vk36pzksytuhylqesg4cca7667np5sjp"
+ARG BLAS_DIR="$BLAS_DISTRIB-$BLAS_VER-cing5yuan7hsn23qmeemon4zwih3k2hd"
 
 ### Environment variables to export
 ENV LD_LIBRARY_PATH="$MODULE_PATH/$SPACK_PATH/$SPACK_COMPILER/$BLAS_DIR/lib:${LD_LIBRARY_PATH}" \
     LIBRARY_PATH="$MODULE_PATH/$SPACK_PATH/$SPACK_COMPILER/$BLAS_DIR/lib:${LIBRARY_PATH}" \
     PATH="$MODULE_PATH/$SPACK_PATH/$SPACK_COMPILER/$BLAS_DIR/bin:${PATH}" \
     OPENBLAS_ROOT="$MODULE_PATH/$SPACK_PATH/$SPACK_COMPILER/$BLAS_DIR"
 
-## lsf
+# ------
+# LSF
 ADD ./tarball/lsf-*.tgz /
 
 ### Temporary local variables
@@ -174,7 +217,8 @@ ENV LD_LIBRARY_PATH="$MODULE_PATH/$LSF_DIR/lib:${LD_LIBRARY_PATH}" \
 #    make -C build-pangea3-gcc8.4.1-openmpi-4.1.2-release -j && \
 #    cd .. && rm -rf thirdPartyLibs
 
-# Install tools needed by geos ci
+# ------
+# CI TOOLS
 RUN dnf -y --enablerepo=powertools install \
     ninja-build \
     openssh-clients \
@@ -183,7 +227,7 @@ RUN dnf -y --enablerepo=powertools install \
     libxml2
 
 # build sccache from source as prebuilt binary is not available for current archi / OS couple
-RUN dnf makecache --refresh && dnf -y install cargo openssl-devel
+RUN dnf clean all && dnf makecache --refresh && dnf -y install cargo openssl-devel
 RUN cargo install sccache --locked && mkdir -p /opt/sccache/ && cp -r /root/.cargo/bin /opt/sccache/
 RUN dnf remove -y cargo openssl-devel