added tests with threaded openblas

.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 }}

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

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