Merge pull request #971 from edoapra/make44

updates
nwchemgit · Apr 30, 2024 · f1e947e · f1e947e
2 parents 3804d4c + 604f93f
commit f1e947e
Show file tree

Hide file tree

Showing 7 changed files with 40 additions and 17 deletions.
diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml
@@ -259,9 +259,10 @@ jobs:
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
-            fc: gfortran-12
+            fc: gfortran-11
             cc: gcc
             use_libxc: 1
+            xcode_version: 15.3
           - os: macos-14
             experimental: true 
             mpi_impl: openmpi
@@ -316,14 +317,15 @@ jobs:
             nwchem_modules: "tce"
             fc: gfortran-11
             cc: gcc-11
-            xcode_version: 13.4.1
+            xcode_version: 15.4
           - os: macos-latest
             experimental: true
             mpi_impl: openmpi
             armci_network: MPI-TS
             nwchem_modules: "tinyqmpw"
             fc: gfortran-11
-            xcode_version: 13.4.1
+            cc: gcc-11
+            xcode_version: 15.4
           - os: macos-latest
             experimental: true
             mpi_impl: openmpi
@@ -332,13 +334,13 @@ jobs:
             fc: gfortran-13
             blas: "accelerate"
             blas_size: 4
-          - os: macos-13
+          - os: macos-12
             experimental: true
             mpi_impl: mpich
             armci_network: MPI-PT
             nwchem_modules: "nwdft solvation driver"
             fc: ifort
-            xcode_version: 14.0.1
+            xcode_version: 15.4
           - os: ubuntu-20.04
             experimental: true
             mpi_impl: mpich
@@ -446,6 +448,7 @@ jobs:
         BLAS_ENV:  ${{ matrix.blas }}
         BLAS_SIZE:  ${{ matrix.blas_size }}
         USE_OPENMP:  ${{ matrix.use_openmp }}
+        XCODE_VERSION:  ${{ matrix.xcode_version }}
     continue-on-error: ${{ matrix.experimental }}
     steps:
       - name: pkg cleanup

diff --git a/src/config/fix_xcode15.sh b/src/config/fix_xcode15.sh
@@ -1,6 +1,6 @@
 #!/usr/bin/env bash
 if [[ $(uname -s) == "Darwin" ]]; then
-    xcode_v=$(clang --version|head -1 |cut -d ' ' -f 4 |cut -d . -f 1)
+    xcode_v=$(clang --version 2>&1 |head -1 |cut -d ' ' -f 4 |cut -d . -f 1)
 #    echo $xcode_v
     if [[ $( [ $xcode_v -ge 15 ] && echo 1) ]] ; then
 	echo got xcode15

diff --git a/src/config/makefile.h b/src/config/makefile.h
@@ -3883,7 +3883,7 @@ ifdef USE_MPI
 	    endif
 	endif
         # check if mpif90 is present
-	MPIF90YN := $(shell $(NWCHEM_TOP)/src/tools/check_mpi_inc.sh)
+	MPIF90YN := $(shell $(NWCHEM_TOP)/src/tools/check_mpi_inc.sh $(NWCHEM_TOP))
         ifeq ($(MPIF90YN),mpif90notfound)
             errormpif90:
                 $(info )
@@ -3893,7 +3893,7 @@ ifdef USE_MPI
                 $(error )
         endif
 
-	NWMPI_INCLUDE := $(shell $(NWCHEM_TOP)/src/tools/check_mpi_inc.sh)
+	NWMPI_INCLUDE := $(shell $(NWCHEM_TOP)/src/tools/check_mpi_inc.sh $(NWCHEM_TOP))
 	NWMPI_LIB     := $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --mpi_lib)
 	NWLIBMPI      := $(shell $(NWCHEM_TOP)/src/tools/guess-mpidefs --libmpi)
     endif

diff --git a/src/libext/openblas/build_openblas.sh b/src/libext/openblas/build_openblas.sh
@@ -1,7 +1,7 @@
 #!/usr/bin/env bash
 #set -v
 arch=`uname -m`
-VERSION=0.3.26
+VERSION=0.3.27
 #COMMIT=974acb39ff86121a5a94be4853f58bd728b56b81
 BRANCH=develop
 if [ -f  OpenBLAS-${VERSION}.tar.gz ]; then
@@ -250,13 +250,19 @@ fi
 GOTFREEBSD=$(uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
 MYMAKE=make
 MAKEJ="MAKE_NB_JOBS=2"
+MAKE_MAJOR=$(make --version 2>& 1|head -1| cut -d " " -f 3 |cut -d .  -f 1)
+MAKE_MINOR=$(make --version 2>& 1|head -1| cut -d " " -f 3 |cut -d .  -f 2)
+if [[ ${MAKE_MAJOR} -ge 4 ]] && [[ ${MAKE_MINOR} -ge 4 ]]; then
+    MAKEJ="MAKE_NB_JOBS=1"
+    echo MAKEJ is $MAKEJ
+fi
 if [[  "${GOTFREEBSD}" == 1 ]]; then
 MAKEJ="MAKE_NB_JOBS=1"
 MYMAKE=gmake
 fi
 echo FC is $FC
 echo CC is $CC
-echo $MYMAKE FC=$FC $FORCETARGET LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL  INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT  libs netlib $MAKEJ
+echo $MYMAKE FC=$FC $FORCETARGET LAPACK_FPFLAGS=$LAPACK_FPFLAGS_VAL  INTERFACE64=$sixty4_int BINARY=$binary NUM_THREADS=$MYNTS NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD=$THREADOPT  libs netlib $MAKEJ 
 echo
 echo OpenBLAS compilation in progress
 echo output redirected to libext/openblas/OpenBLAS/openblas.log
@@ -268,7 +274,7 @@ elif [[ ${FLANG_NEW} == "true" ]]; then
     echo $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET FCOMMON_OPT="$LAPACK_FPFLAGS_VAL" LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD ="$THREADOPT"  libs netlib  $MAKEJ
  $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET FCOMMON_OPT="$LAPACK_FPFLAGS_VAL" LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib  $MAKEJ >& openblas.log
 else
- $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib $MAKE >& openblas.log
+ $MYMAKE FC=$FC CC=$CC HOSTCC=gcc $FORCETARGET  LAPACK_FPFLAGS="$LAPACK_FPFLAGS_VAL"  INTERFACE64="$sixty4_int" BINARY="$binary" NUM_THREADS=128 NO_CBLAS=1 NO_LAPACKE=1 DEBUG=0 USE_THREAD="$THREADOPT"  libs netlib $MAKE $MAKEJ >& openblas.log
 fi
 if [[ "$?" != "0" ]]; then
     echo error code '$?'

diff --git a/src/tools/check_mpi_inc.sh b/src/tools/check_mpi_inc.sh
@@ -1,5 +1,10 @@
 #!/usr/bin/env bash
-if [ ! -f ${NWCHEM_TOP}/src/mpi_include.txt ]; then
-    ${NWCHEM_TOP}/src/tools/guess-mpidefs --mpi_include > ${NWCHEM_TOP}/src/mpi_include.txt
+if [ $# -eq 0 ]
+  then
+    echo "NWCHEM_TOP arg missing"
+    exit 1
 fi
-cat  ${NWCHEM_TOP}/src/mpi_include.txt 
+if [ ! -f $1/src/mpi_include.txt ]; then
+    $1/src/tools/guess-mpidefs --mpi_include > $1/src/mpi_include.txt
+fi
+cat  $1/src/mpi_include.txt 
diff --git a/travis/build_env.sh b/travis/build_env.sh
@@ -30,7 +30,14 @@ if [ -z "$DISTR" ] ; then
 fi
 echo DISTR is "$DISTR"
 	IONEAPI_ROOT=~/apps/oneapi
- if [[ "$os" == "Darwin" ]]; then 
+	if [[ "$os" == "Darwin" ]]; then
+	    if [ -z $XCODE_VERSION ]; then
+		echo XCODE_VERSION  is not set
+	    else
+		echo "XCODE_VERSION is $XCODE_VERSION"
+		echo " ls -l on App xcode " $(ls -l /Applications|grep -i xcode)
+		$MYSUDO xcode-select -s /Applications/Xcode_"$XCODE_VERSION".app/Contents/Developer
+	    fi
 #  HOMEBREW_NO_AUTO_UPDATE=1 brew cask uninstall oclint || true  
 #  HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" openblas python3 ||true
      HOMEBREW_NO_INSTALL_CLEANUP=1  HOMEBREW_NO_AUTO_UPDATE=1 brew install gcc "$MPI_IMPL" gsed grep automake autoconf ||true
@@ -52,6 +59,8 @@ echo DISTR is "$DISTR"
      #	 ln -sf /usr/local/bin/$FC /usr/local/bin/gfortran
      $FC --version
      gfortran --version
+     echo "Xcode version " $(xcodebuild -version |tail -1)
+     echo "Clang version " $(clang -v)
      if [[ "$FC" == "ifort" ]] || [[ "$FC" == "ifx" ]] ; then
          if [[ -f "$IONEAPI_ROOT"/setvars.sh ]]; then 
 	     echo ' using intel cache installation '
@@ -93,7 +102,7 @@ echo DISTR is "$DISTR"
      if [[ "$MPI_IMPL" == "mpich" ]]; then
 	 #         brew install mpich && brew upgrade mpich && brew unlink openmpi && brew unlink mpich && brew link --overwrite  mpich ||true
 	 brew update || true
-	 brew unlink open-mpi && brew install mpich && brew upgrade mpich  && brew link --overwrite  mpich || true
+	 brew unlink open-mpi || true && brew install mpich && brew upgrade mpich  && brew link --overwrite  mpich || true
      fi
      if [[ "$BLAS_ENV" == "brew_openblas" ]]; then
 	 brew install openblas

diff --git a/travis/run_qas.sh b/travis/run_qas.sh
@@ -35,7 +35,7 @@ if [[ ! -z "$USE_OPENMP" ]]; then
     export OMP_NUM_THREADS="$USE_OPENMP"
     export OMP_STACKSIZE=32M
 fi
-if [[ "$arch" == "aarch64" ]] || [[ "$os" == "Darwin" &&   "$BUILD_MPICH" == 1 ]] ; then
+if [[ "$arch" == "aarch64" ]] || [[ "$os" == "Darwin" &&   "$BUILD_MPICH" == 1 ]] || [[ "$os" == "Darwin" && "$ARMCI_NETWORK" == MPI-PT ]]   ; then
     nprocs=1
 fi    
 env|egrep MP