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github actions: amd64 ubuntu updates and user ubuntu-24.04-arm
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@edoapra
edoapra committed Jan 23, 2025
1 parent f445113 commit e650ab1
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Showing 3 changed files with 67 additions and 60 deletions.
99 changes: 50 additions & 49 deletions .github/workflows/github_actions.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -21,7 +21,7 @@ jobs:
matrix:
blas: [build_openblas]
blas_size: [8]
os: [ubuntu-20.04, macos-latest]
os: [ubuntu-22.04, macos-latest, ubuntu-24.04-arm]
experimental: [false]
mpi_impl:
- openmpi
Expand All @@ -43,8 +43,14 @@ jobs:
- os: macos-latest
mpi_impl: mpich
nwchem_modules: "qmandpw qmd"
- os: ubuntu-24.04-arm
mpi_impl: mpich
nwchem_modules: "tinyqmpw python"
- os: ubuntu-24.04-arm
mpi_impl: mpich
nwchem_modules: "qmandpw qmd"
include:
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: openmpi
armci_network: MPI-TS
Expand All @@ -53,7 +59,7 @@ jobs:
cc: gcc
blas: "libopenblas64-openmp-dev"
blas_size: 8
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: openmpi
armci_network: MPI-TS
Expand All @@ -63,7 +69,7 @@ jobs:
build_plumed: 1
use_openmp: 2
use_tblite: 1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
Expand All @@ -74,7 +80,7 @@ jobs:
blas_size: 4
use_openmp: 2
use_tblite: 1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: openmpi
armci_network: MPI-TS
Expand All @@ -83,7 +89,7 @@ jobs:
blas: "build_openblas"
use_openmp: 2
use_tblite: 1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: intel
armci_network: MPI-TS
Expand All @@ -93,23 +99,23 @@ jobs:
blas_size: 4
use_openmp: 2
use_tblite: 1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: intel
armci_network: MPI-TS
nwchem_modules: "xtb driver solvation"
fc: ifx
use_openmp: 2
use_tblite: 1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
nwchem_modules: "xtb driver solvation"
fc: nvfortran
use_openmp: 2
use_tblite: 1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: ARMCI
Expand All @@ -124,29 +130,29 @@ jobs:
blas: "libopenblas-pthread-dev"
fc: gfortran
blas_size: 4
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
nwchem_modules: "all"
fc: gfortran
blas: "internal"
blas_size: 4
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: false
mpi_impl: mpich
armci_network: MPI-PR
nwchem_modules: "tinyqmpw python"
fc: gfortran-11
cc: gcc-11
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: false
mpi_impl: mpich
armci_network: MPI-TS
nwchem_modules: "tce"
fc: gfortran-11
cc: gcc-11
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
Expand All @@ -156,91 +162,91 @@ jobs:
use_libxc: -1
blas: "internal"
blas_size: 8
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
nwchem_modules: "qmandpw qmd"
fc: gfortran-11
cc: gcc-11
use_libxc: -1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
nwchem_modules: "tinyqmpw python"
fc: amdflang
cc: amdclang
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
nwchem_modules: "tce"
fc: amdflang
cc: amdclang
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: intel
armci_network: MPI-PR
nwchem_modules: "tinyqmpw python"
fc: ifx
use_openmp: 2
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
mpi_impl: build_mpich
armci_network: MPI-TS
nwchem_modules: "tinyqmpw python"
fc: nvfortran
cc: gcc
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: intel
armci_network: SOCKETS
nwchem_modules: "tce"
fc: ifx
use_openmp: 2
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
nwchem_modules: "tce"
fc: flang
cc: clang
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: intel
armci_network: MPI-PR
nwchem_modules: "tinyqmpw python"
fc: ifx
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: intel
armci_network: SOCKETS
nwchem_modules: "tce"
fc: ifx
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: intel
armci_network: MPI-PR
nwchem_modules: "tinyqmpw python"
fc: ifx
use_openmp: 2
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: intel
armci_network: SOCKETS
nwchem_modules: "tce"
fc: ifx
use_openmp: 2
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: openmpi
armci_network: MPI-TS
nwchem_modules: "tinyqmpw"
fc: gfortran
cc: gcc
use_libxc: 1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: intel
armci_network: MPI-TS
Expand All @@ -265,31 +271,31 @@ jobs:
fc: gfortran-13
use_libxc: 1
xcode_version: 15.2
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-PT
nwchem_modules: "nwdft solvation driver"
fc: gfortran-10
cc: gcc-10
use_simint: 1
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
nwchem_modules: "nwdft solvation driver"
fc: nvfortran
cc: gcc
use_simint: 1
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: intel
armci_network: MPI-TS
nwchem_modules: "nwdft solvation driver"
fc: ifx
cc: icx
use_simint: 1
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-PR
Expand Down Expand Up @@ -328,7 +334,7 @@ jobs:
fc: gfortran-13
blas: "accelerate"
blas_size: 4
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
Expand All @@ -337,14 +343,14 @@ jobs:
cc: gcc-10
use_openmp: 2
blas: "build_openblas"
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: intel
armci_network: MPI-TS
nwchem_modules: "qmandpw qmd"
fc: ifx
use_openmp: 2
- os: ubuntu-20.04
- os: ubuntu-22.04
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
Expand All @@ -359,33 +365,33 @@ jobs:
nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
fc: nvfortran
cc: gcc
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: openmpi
armci_network: MPI-TS
nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
fc: gfortran
cc: gcc
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
fc: flang
cc: clang
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: intel
armci_network: MPI-TS
nwchem_modules: "nwdft driver solvation mp2_grad mcscf ccsd rimp2 fcidump nwc_columbus"
fc: ifx
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
nwchem_modules: "tinyqmpw"
fc: flang-new-20
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: mpich
armci_network: MPI-TS
Expand All @@ -397,7 +403,7 @@ jobs:
armci_network: MPI-TS
nwchem_modules: "tinyqmpw"
fc: flang-new-18
- os: ubuntu-22.04
- os: ubuntu-latest
experimental: true
mpi_impl: openmpi
armci_network: MPI-TS
Expand Down Expand Up @@ -468,17 +474,12 @@ jobs:
if [[ $(uname -s) == "Linux" ]]; then
ubuntu_ver=$(cat /etc/os-release | grep VERSION_ID |cut -d \" -f 2)
dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
sudo apt-get purge -y azure-cli || true
sudo apt-get purge -y google-cloud-cli microsoft-edge-stable dotnet-sdk-* google-chrome-stable firefox
sudo apt-get purge -y firefox || true
sudo apt-get purge -y microsoft-edge-stable dotnet-sdk-* google-chrome-stable firefox || true
sudo apt-get purge -y azure-cli || tru
sudo apt-get purge -y google-cloud-cli|| true
sudo apt-get purge -y temurin-*
if [[ $ubuntu_ver == "20.04" ]]; then
sudo apt-get purge -y llvm-*-dev
sudo apt-get purge -y hhvm
sudo apt-get purge -y libgl1-mesa-dri
fi
if [[ $ubuntu_ver == "22.04" ]]; then
sudo apt-get purge -y llvm-*-dev
fi
sudo apt-get -y clean
sudo apt-get autoremove -y
dpkg-query -Wf '${Installed-Size}\t${Package}\n' | sort -n
Expand Down
12 changes: 7 additions & 5 deletions travis/build_env.sh
View file
Original file line number Diff line number Diff line change
Expand Up @@ -227,7 +227,7 @@ if [[ "$os" == "Linux" ]]; then
export I_MPI_F90="$FC"
"$FC" -V ; if [[ $? != 0 ]]; then echo "Intel SW install failed"; exit 1; fi
icx -V
sudo rm -rf $MKLROOT/lib/*sycl* || true
$MYSUDO rm -rf $MKLROOT/lib/*sycl* || true
fi
if [[ "$FC" == 'flang-new-'* ]]; then
wget https://apt.llvm.org/llvm.sh
Expand Down Expand Up @@ -284,13 +284,13 @@ if [[ "$os" == "Linux" ]]; then
fi
if [[ "$FC" == "nvfortran" ]]; then
$MYSUDO apt-get -y install lmod g++ libtinfo5 libncursesw5 lua-posix lua-filesystem lua-lpeg lua-luaossl
nv_major=23
nv_minor=7
nv_major=24
nv_minor=11
nverdot="$nv_major"."$nv_minor"
nverdash="$nv_major"-"$nv_minor"
arch_dpkg=`dpkg --print-architecture`
curl https://developer.download.nvidia.com/hpc-sdk/ubuntu/DEB-GPG-KEY-NVIDIA-HPC-SDK | sudo gpg --yes --dearmor -o /usr/share/keyrings/nvidia-hpcsdk-archive-keyring.gpg
echo 'deb [signed-by=/usr/share/keyrings/nvidia-hpcsdk-archive-keyring.gpg] https://developer.download.nvidia.com/hpc-sdk/ubuntu/'$arch_dpkg' /' | sudo tee /etc/apt/sources.list.d/nvhpc.list
curl https://developer.download.nvidia.com/hpc-sdk/ubuntu/DEB-GPG-KEY-NVIDIA-HPC-SDK | $MYSUDO gpg --yes --dearmor -o /usr/share/keyrings/nvidia-hpcsdk-archive-keyring.gpg
echo 'deb [signed-by=/usr/share/keyrings/nvidia-hpcsdk-archive-keyring.gpg] https://developer.download.nvidia.com/hpc-sdk/ubuntu/'$arch_dpkg' /' | $MYSUDO tee /etc/apt/sources.list.d/nvhpc.list
echo '*** added hpc-sdk source to /etc/aps ***'
ls -lrt /etc/apt/sources.list.d/ || true
ls -lrt /etc/apt/sources.list.d/nvhpc.list || true
Expand All @@ -308,6 +308,8 @@ if [[ "$os" == "Linux" ]]; then
$MYSUDO rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/profilers
$MYSUDO rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/comm_libs
$MYSUDO rm -rf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot"/math_libs
$MYSUDO ln -sf /opt/nvidia/hpc_sdk/Linux_"$arch"/"$nverdot" /opt/nvidia/hpc_sdk/Linux_"$arch"/latest
ls -lrt /opt/nvidia/hpc_sdk/Linux_"$arch"/latest/
export FC=nvfortran
export CC=gcc
nvfortran -V ;if [[ $? != 0 ]]; then echo "nvfortran install failed"; exit 1; fi
Expand Down
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