added docker github actions executed only with [do_extra_archs] label

.github/workflows/github_actions_archs.yml

@@ -0,0 +1,125 @@
+name: NWChem_CI_archs
+
+on: [push, pull_request]
+
+jobs:
+  build_archs:
+    if: "!contains(github.event.head_commit.message, 'ci skip') && contains(github.event.head_commit.message, 'do_extra_archs')"
+    runs-on: ubuntu-18.04
+    strategy:
+      matrix:
+        include:
+          - arch: aarch64
+            distro_short: ubuntu
+            distro: ubuntu18.04
+            ftarget: " TARGET=ARMV8"
+            blas: "build_openblas"
+            scalapack: "off"
+            nwchem_modules: "tinyqmpw"
+          - arch: ppc64le
+            distro_short: ubuntu
+            distro: ubuntu18.04
+            blas: "build_openblas"
+            scalapack: "on"
+            ftarget: " TARGET=POWER8"
+            nwchem_modules: "tinyqmpw"
+
+      fail-fast: false
+    steps: 
+      - name: Setup cache
+        id: setup-cache
+        uses: actions/cache@v2
+        with:
+          path: |
+            ~/cache
+          key: ${{ runner.os }}-${{ matrix.mpi_impl}}-${{ matrix.distro}}-${{ matrix.arch}}-nwchem-v003
+      - uses: actions/checkout@v2
+        name: Checkout
+        with:
+          fetch-depth: 40
+      - name: tools_checkout
+        run: |
+          ls -l
+          cd src/tools
+          ./get-tools-github
+          cd ..
+          mkdir -p ../bin/LINUX64
+          gcc -o ../bin/LINUX64/depend.x config/depend.c
+          make USE_INTERNALBLAS=y nwchem_config NWCHEM_MODULES="${{ matrix.nwchem_modules }}"
+          make USE_INTERNALBLAS=y deps_stamp
+          rm -f ../bin/LINUX64/depend.x
+      - name: reconfig when needed
+        if: steps.setup-cache.outputs.cache-hit != 'true'
+        run: |
+          cd src
+          make USE_INTERNALBLAS=y nwchem_config NWCHEM_MODULES="nwdft driver solvation"
+      - uses: uraimo/run-on-arch-action@v2.0.8
+        name: Build and Test NWChem
+        id: build
+        with:
+          arch: ${{ matrix.arch }}
+          distro: ${{ matrix.distro }}
+          # Not required, but speeds up builds
+          githubToken: ${{ github.token }}
+          # Create cached/volume directories on host
+          setup: |
+            mkdir -p ~/cache
+          # Mount the ~/cache directory as  ..nwchem/cache in the container
+          dockerRunArgs: |
+            --volume "${HOME}/cache:/home/runner/work/nwchem/nwchem/cache"
+          #environment      
+          env: |
+            FORCETARGET: ${{ matrix.ftarget }}
+            COMEX_MAX_NB_OUTSTANDING: 4
+            SIMINT_MAXAM: 3
+            MPI_IMPL: openmpi
+            ARMCI_NETWORK: MPI-TS
+            FC: gfortran
+            DISTR: ${{ matrix.distro_short }}
+            BLAS_ENV:  ${{ matrix.blas }}
+            SCALAPACK_ENV:  ${{ matrix.scalapack }}
+          shell: /bin/sh
+          install: |
+            case "${{ matrix.distro }}" in
+            ubuntu*|jessie|stretch|buster)
+            apt-get update -q -y 
+            apt-get install -q -y sudo git gfortran libopenmpi-dev curl wget unzip perl rsync python3-dev python-dev cmake
+            ;;
+            fedora*)
+            dnf -y update
+            dnf -y install git  which sudo curl wget unzip openblas-serial64 openmpi-devel perl python3-devel gcc-gfortran unzip cmake patch time
+            ;;
+            esac
+          run: |
+            pwd
+            df
+            ls -lrt
+            uname -a
+            lscpu
+            ./travis/build_env.sh
+            echo ' done build_env '
+            mkdir -p cache/libext/lib || true
+            mkdir -p src/libext/lib || true
+            ls -Rl src/libext || true
+            ls -lRrt cache
+            df cache
+            rsync -av cache/libext/lib/* src/libext/lib/.   || true
+            echo "cache fetched"
+            ls -Rl cache/libext/lib/ ||true
+            ./travis/compile_nwchem.sh
+            echo ' done compiling'
+            rsync -av src/libext/lib/*  cache/libext/lib/. || true
+            echo "cache stored"
+            ls -l cache/libext/lib/
+            ./travis/run_qas.sh
+      
+      - name: Cache check
+        run: |
+          pwd
+          echo HOME is $HOME || true
+          ls -l ~/  || true
+          ls -Rl ~/cache || true
+          ls -l ~/ || true
+          ls -l ~/work/  || true
+          ls -l ~/work/nwchem  || true
+          

travis/build_env.sh

@@ -1,6 +1,12 @@
 #!/bin/bash
 os=`uname`
 arch=`uname -m`
+dist="ubuntu"
+if test -f " /usr/lib/fedora-release"; then
+    dist="fedora"
+fi
+echo dist is "$dist"
+echo DISTR is "$DISTR"
  if [[ "$os" == "Darwin" ]]; then 
 #  HOMEBREW_NO_AUTO_UPDATE=1 brew cask uninstall oclint || true  
 #  HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true
@@ -13,7 +19,15 @@ arch=`uname -m`
 #      HOMEBREW_NO_INSTALL_CLEANUP=1 HOMEBREW_NO_AUTO_UPDATE=1 brew install scalapack
 #  fi
 fi
-if [[ "$os" == "Linux" ]]; then 
+ if [[ "$os" == "Linux" ]]; then
+     if [[ "$DISTR" == "fedora" ]];then
+	 sudo dnf udate;  sudo dnf -y install perl perl python3-devel time patch openblas-serial64 openmpi-devel cmake gcc-gfortran unzip
+	 #	 module load mpi
+	 export PATH=/usr/lib64/openmpi/bin:$PATH
+	 export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib:$LD_LIBRARY_PATH
+	 which mpif90
+	 mpif90 -show
+     else
     if [[ "$MPI_IMPL" == "openmpi" ]]; then
 	mpi_bin="openmpi-bin" ; mpi_libdev="libopenmpi-dev" scalapack_libdev="libscalapack-openmpi-dev"
     fi
@@ -24,4 +38,5 @@ if [[ "$os" == "Linux" ]]; then
     sudo add-apt-repository universe && sudo apt update
 #    sudo apt-get -y install gfortran python3-dev python-dev cmake "$mpi_libdev" "$mpi_bin" "$scalapack_libdev"  make perl  libopenblas-dev python3 rsync
     sudo apt-get -y install gfortran python3-dev python-dev cmake "$mpi_libdev" "$mpi_bin"  make perl  python3 rsync
+    fi
 fi

travis/compile_nwchem.sh

@@ -40,7 +40,7 @@ fi
 #       export LDFLAGS="-L/usr/local/opt/python@3.7/lib:$LDFLAGS"
    fi
 if [[ -z "$TRAVIS_HOME" ]]; then
-    make V=1 FOPTIMIZE="$FOPT" FDEBUG="$FDOPT"  -j3
+    make V=0 FOPTIMIZE="$FOPT" FDEBUG="$FDOPT"  -j3
 else
     ../travis/sleep_loop.sh make V=1 FOPTIMIZE="$FOPT" FDEBUG="$FDOPT"  -j3
 fi
@@ -53,14 +53,10 @@ fi
 #     ls -lrt $DYLD_LIBRARY_PATH
 #      tail -120 make.log
  elif [[ "$os" == "Linux" ]]; then
-     if [[ "$arch" == "aarch64" ]]; then 
-	 export MAKEFLAGS=-j8
-     else    
-	 export MAKEFLAGS=-j3
-     fi
+     export MAKEFLAGS=-j3
      echo    "$FOPT$FDOPT"
 if [[ -z "$TRAVIS_HOME" ]]; then
-    make V=1 FOPTIMIZE="$FOPT" FDEBUG="$FDOPT"  -j3
+    make V=0 FOPTIMIZE="$FOPT" FDEBUG="$FDOPT"  -j3
 else
     ../travis/sleep_loop.sh make V=1 FOPTIMIZE="$FOPT" FDEBUG="$FDOPT"  -j3
 fi

travis/nwchem.bashrc

@@ -1,6 +1,7 @@
 #- env: == default ==
 os=`uname`
 arch=`uname -m`
+echo DISTR is "$DISTR"
 if [[ -z "$TRAVIS_BUILD_DIR" ]] ; then
     TRAVIS_BUILD_DIR=$(pwd)
 else
@@ -30,10 +31,36 @@ export USE_NOIO=1
 if [[ "$BLAS_SIZE" == "4" ]]; then
   export USE_64TO32=y
 fi
+
+if [[ "$DISTR" == "fedora" ]]; then
+    export PATH=/usr/lib64/"$MPI_IMPL"/bin:$PATH
+    export LD_LIBRARY_PATH=/usr/lib64/"$MPI_IMPL"/lib:$LD_LIBRARY_PATH
+fi
+if [[ "$BLAS_ENV" == "internal" ]]; then
+    export USE_INTERNALBLAS=1
+    export BLAS_SIZE=8
+elif [[ "$BLAS_ENV" == "build_openblas" ]]; then
+    export BUILD_OPENBLAS="y"
+    export BLAS_SIZE=8
+fi
 if [[ -z "$USE_INTERNALBLAS" ]]; then
-  export BUILD_OPENBLAS="y"
-  export BUILD_SCALAPACK="y"
-  export BLAS_SIZE=8
-  export SCALAPACK_SIZE=8
+    if [[ -z "$BLASOPT" ]] ; then
+	export BUILD_OPENBLAS="y"
+	export BLAS_SIZE=8
+    else
+	unset BUILD_OPENBLAS
+    fi
+    if [[ "$SCALAPACK_ENV" == "off" ]]; then
+	unset BUILD_SCALAPACK
+	unset SCALAPACK
+	unset SCALAPACK_SIZE
+    else
+	if [[ -z "$SCALAPACK" ]] ; then
+	    export BUILD_SCALAPACK="y"
+	    export SCALAPACK_SIZE=8
+	else
+	    unset BUILD_SCALAPACK
+	fi
+    fi
 fi
 export NWCHEM_EXECUTABLE=$TRAVIS_BUILD_DIR/.cachedir/binaries/$NWCHEM_TARGET/nwchem_"$arch"_`echo $NWCHEM_MODULES|sed 's/ /-/g'`_"$MPI_IMPL"

travis/run_qas.sh

@@ -23,7 +23,7 @@ export NWCHEM_NWPW_LIBRARY=$TRAVIS_BUILD_DIR/.cachedir/files/libraryps/
  nprocs=2
  do_largeqas=1
 
- if [[ "$EXTRA_BUILD" == "1" ]] || [[ ! -z "$USE_SIMINT" ]]; then
+ if [[ "$EXTRA_BUILD" == "1" ]] || [[ ! -z "$USE_SIMINT" ]] || [[ "$arch" == "aarch64" ]] || [[ "$arch" == "ppc64le" ]]; then
      do_largeqas=0
  fi
 
@@ -64,6 +64,9 @@ export NWCHEM_NWPW_LIBRARY=$TRAVIS_BUILD_DIR/.cachedir/files/libraryps/
 	esac
 	;;
  esac
+if [[ "$MPI_IMPL" == "openmpi" ]]; then
+export MPIRUN_NPOPT=" --allow-run-as-root -mca mpi_yield_when_idle 0 --oversubscribe -np "
+fi
  echo === ls binaries cache ===
  ls -lrt $TRAVIS_BUILD_DIR/.cachedir/binaries/$NWCHEM_TARGET/ || true
  echo =========================
@@ -79,13 +82,26 @@ export NWCHEM_NWPW_LIBRARY=$TRAVIS_BUILD_DIR/.cachedir/files/libraryps/
 	cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs tce_ipccsd_f2 tce_eaccsd_ozone
     fi
  else
-     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_he2+ prop_mep_gcube
-     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs cosmo_h2o_dft  
+# check if dft is among modules
+     if [[ ! $(grep -i dft $TRAVIS_BUILD_DIR/src/stubs.F| awk '/dft_input/') ]]; then
+	 cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_he2+
+	 if [[ ! $(grep -i prop $TRAVIS_BUILD_DIR/src/stubs.F| awk '/prop_input/') ]]; then
+	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs prop_mep_gcube
+	 fi
+	 if [[ ! $(grep -i cosmo $TRAVIS_BUILD_DIR/src/stubs.F| awk '/cosmo_input/') ]]; then
+	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs cosmo_h2o_dft
+	 fi
+     else
+	 echo ' dft_input stubbed'
+     fi
      if [[ "$USE_SIMINT" != "1" ]] ; then
-	cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs pspw
+# check if pspw is among modules
+	 if [[ ! $(grep -i pspw $TRAVIS_BUILD_DIR/src/stubs.F| awk '/pspw_input/') ]]; then
+	     cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs pspw
+	 fi
      fi
 # check if python is among modules
-     if [[ $(echo ${NWCHEM_MODULES}| awk ' /python/') ]]; then
+     if [[ ! $(grep -i python $TRAVIS_BUILD_DIR/src/stubs.F| awk '/python_input/') ]]; then
      	 cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs pyqa3
      fi
      if  [[ "$do_largeqas" == 1 ]]; then