diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index d7332b88c4..6587b55a86 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -371,6 +371,33 @@ jobs: armci_network: MPI-TS nwchem_modules: "tinyqmpw" fc: flang-new-17 + - os: ubuntu-22.04 + experimental: true + mpi_impl: openmpi + armci_network: MPI-TS + nwchem_modules: "nwdft driver solvation" + fc: gfortran + cc: gcc + blas: "libopenblas64-pthread-dev" + blas_size: 8 + - os: ubuntu-22.04 + experimental: true + mpi_impl: openmpi + armci_network: MPI-TS + nwchem_modules: "nwdft driver solvation" + fc: gfortran + cc: gcc + blas: "libopenblas64-openmp-dev" + blas_size: 8 + - os: macos-latest + experimental: true + mpi_impl: openmpi + armci_network: MPI-TS + nwchem_modules: "nwdft driver solvation" + fc: gfortran + cc: gcc + blas: "brew_openblas" + blas_size: 4 fail-fast: false env: MPI_IMPL: ${{ matrix.mpi_impl }} diff --git a/travis/build_env.sh b/travis/build_env.sh index b4d7a783fa..bd51dd21e7 100755 --- a/travis/build_env.sh +++ b/travis/build_env.sh @@ -98,6 +98,10 @@ echo DISTR is "$DISTR" brew update || true brew unlink open-mpi && brew install mpich && brew upgrade mpich && brew link --overwrite mpich || true fi + if [[ "$BLAS_ENV" == "brew_openblas" ]]; then + brew install openblas + PKG_CONFIG_PATH=$HOMEBREW_PREFIX/opt/openblas/lib/pkgconfig pkg-config --libs openblas + fi # if [[ "$MPI_IMPL" == "openmpi" ]]; then # HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew install scalapack # fi @@ -127,7 +131,9 @@ if [[ "$os" == "Linux" ]]; then which mpif90 mpif90 -show else - if [[ "$MPI_IMPL" == "openmpi" ]]; then + if [[ "$BLAS_ENV" == "lib*openblas*" ]]; then + $MYSUDO apt-get install -y $BLAS_ENV + fi mpi_bin="openmpi-bin" ; mpi_libdev="libopenmpi-dev" scalapack_libdev="libscalapack-openmpi-dev" fi if [[ "$MPI_IMPL" == "mpich" ]]; then diff --git a/travis/nwchem.bashrc b/travis/nwchem.bashrc index d9da64b7b0..bb5b89c174 100644 --- a/travis/nwchem.bashrc +++ b/travis/nwchem.bashrc @@ -132,6 +132,17 @@ elif [[ "$BLAS_ENV" == "accelerate" ]]; then export BLAS_LIB=${BLASOPT} export LAPACK_LIB=${BLASOPT} export BLAS_SIZE=4 +elif [[ "$BLAS_ENV" == lib*openblas* ]] || [[ "$BLAS_ENV" == "brew_openblas" ]]; then + if [[ "$BLAS_ENV" == "*openblas64*" ]]; then + myob="openblas64" + else + myob="openblas" + fi + if [[ "$BLAS_ENV" == "brew_openblas" ]]; then + export PKG_CONFIG_PATH=$PKG_CONFIG_PATH:$HOMEBREW_PREFIX/opt/openblas/lib/pkgconfig + fi + export BLASOPT=$(pkg-config --libs $myob) + export LAPACK_LIB=$BLASOPT fi if [[ "$BLAS_SIZE" == "4" ]]; then export SCALAPACK_SIZE=4