Merge pull request #1179 from edoapra/releasetags-7-3-0

updates

release.notes.7.3.0.md

@@ -19,7 +19,7 @@ NEW FUNCTIONALITY
    * Solvation: new cavity construction approach based on the solvent-excluding surface (SES),
      using the GEPOL algorithm
    * Solvation: added .cosmo file generation to be used by COSMO-RS and COSMO-SAC 
-   * ...
+   * Bethe-Salpeter Equation
 
 BUG FIXES/ENHANCEMENTS
 -----

src/config/makefile.h

@@ -1365,6 +1365,8 @@ ifeq ($(TARGET),MACX64)
             FOPTIONS+=-fno-backslash
             ifeq ($(FLANG_NEW),true)
 #            FOPTIONS+=-fstack-arrays
+	       FOPTIMIZE = -O3 -ffast-math
+	       FDEBUG = -O2 -g
             endif
 	else
         ifeq ($(V),-1)

src/libext/libxc/build_libxc.sh

@@ -89,6 +89,8 @@ if ((CMAKE_VER_MAJ < 3)) || (((CMAKE_VER_MAJ == 2) && (CMAKE_VER_MIN < 24))); th
 fi
 
 cd libxc
+ls -lrt ../mylibxc_cmake.patch
+patch -p1  < ../mylibxc_cmake.patch
 # patch pk09 to avoid compiler  memory problems
 #patch -p0 -N < ../pk09.patch
 mkdir -p build

src/libext/libxc/mylibxc_cmake.patch

@@ -0,0 +1,11 @@
+--- a/CMakeLists.txt
++++ b/CMakeLists.txt
+@@ -7,7 +7,7 @@
+ set(Libxc_URL          "http://www.tddft.org/programs/Libxc")
+ set(Libxc_LICENSE      "Mozilla Public License, version 2.0 (MPL-2.0)")
+ 
+-cmake_minimum_required(VERSION 3.1)
++cmake_minimum_required(VERSION 3.26...4.0)
+ set(CMAKE_C_STANDARD 99)
+ list(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)
+ 

src/libext/scalapack/build_scalapa.sh

@@ -143,6 +143,8 @@ VERSION=2.1.0
 COMMIT=5bad7487f496c811192334640ce4d3fc5f88144b
 COMMIT=782e739f8eb0e7f4d51ad7dd23fc1d03dc99d240
 COMMIT=a23c2cdc6586c427686f6097ae66bb54ef693571
+#COMMIT=bd1768b91262b4cdc7dd5f87b373b9b18eda4636
+#COMMIT=b935167ca4d244735abc04a3cd4f6d56699702a0
 rm -rf scalapack 
 if [[ -f "scalapack-$COMMIT.tar.gz" ]]; then
     echo "using existing"  "scalapack-$COMMIT.tar.gz"
@@ -163,6 +165,7 @@ ln -sf scalapack-*$COMMIT scalapack
 #curl -L http://www.netlib.org/scalapack/scalapack-${VERSION}.tgz -o scalapack.tgz
 #tar xzf scalapack.tgz
 cd scalapack
+patch -p1 < ../sca_cmake.patch
 # macos accelerate does not contain dcombossq
 if [[  ! -z "$USE_INTERNALBLAS" ]]; then
     export USE_DCOMBSSQ=1
@@ -338,6 +341,9 @@ if [[ "$arch" == "i686" ]] || [[ "$arch" == "x86_64" ]]; then
 fi
 echo " $MPIF90 -show is " `$MPIF90 -show`
 echo LDFLAGS is $LDFLAGS
+echo CMAKE is $CMAKE
+echo cmake is $(which cmake)
+echo cmake V $(cmake --version)
 if [[ ${FC} == nvfortran ]] ; then
     echo compiling with CC="$MPICC"  FC=$FC MPIF90=$MPIF90 CFLAGS="$C_FLAGS" FFLAGS="$Fortran_FLAGS" $CMAKE -Wno-dev ../ -DCMAKE_BUILD_TYPE=MinSizeRel -DCMAKE_C_FLAGS="$C_FLAGS"  -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF  -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF  -DBLAS_openblas_LIBRARY="$BLASOPT"  -DBLAS_LIBRARIES="$BLASOPT"  -DLAPACK_openblas_LIBRARY="$BLASOPT"  -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG  $Fortran_FLAGS"  $CMAKE_EXTRA  -DMPI_Fortran_COMPILE_OPTIONS="$Fortran_FLAGS"
     CC="$MPICC"  FC=$FC MPIF90=$MPIF90 CFLAGS="$C_FLAGS" FFLAGS="$Fortran_FLAGS" $CMAKE -Wdev ../ -DCMAKE_BUILD_TYPE=MinSizeRel -DCMAKE_C_FLAGS="$C_FLAGS"  -DCMAKE_Fortran_FLAGS="$Fortran_FLAGS" -DTEST_SCALAPACK=OFF  -DBUILD_TESTING=OFF -DBUILD_SHARED_LIBS=OFF  -DBLAS_openblas_LIBRARY="$BLASOPT"  -DBLAS_LIBRARIES="$BLASOPT"  -DLAPACK_openblas_LIBRARY="$BLASOPT"  -DLAPACK_LIBRARIES="$BLASOPT" -DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-O2 -g -DNDEBUG  $Fortran_FLAGS" $CMAKE_EXTRA -DMPI_Fortran_COMPILE_OPTIONS="$Fortran_FLAGS"
@@ -352,7 +358,13 @@ if [[ "$?" != "0" ]]; then
     cat $(find . -name *log)
     exit 1
 fi
-make V=0 -j3 scalapack/fast
+GOTFREEBSD=$(uname -o 2>&1|awk ' /FreeBSD/ {print "1";exit}')
+MYMAKE=make
+if [[  "${GOTFREEBSD}" == 1 ]]; then
+    MAKEJ="MAKE_NB_JOBS=1"
+    MYMAKE=gmake
+fi
+$MYMAKE V=0 -j3 scalapack/fast
 if [[ "$?" != "0" ]]; then
     echo " "
     echo "compilation failed"

src/libext/scalapack/sca_cmake.patch

@@ -0,0 +1,39 @@
+diff --git a/BLACS/INSTALL/CMakeLists.txt b/BLACS/INSTALL/CMakeLists.txt
+index c75773c..acbb743 100644
+--- a/BLACS/INSTALL/CMakeLists.txt
++++ b/BLACS/INSTALL/CMakeLists.txt
+@@ -1,4 +1,4 @@
+-cmake_minimum_required(VERSION 2.8)
++cmake_minimum_required(VERSION 3.26...4.0)
+ project(INSTALL C Fortran)
+ 
+ add_executable(xintface Fintface.f Cintface.c)
+diff --git a/CMakeLists.txt b/CMakeLists.txt
+index bdd42da..47ccc9a 100644
+--- a/CMakeLists.txt
++++ b/CMakeLists.txt
+@@ -1,13 +1,8 @@
+-cmake_minimum_required(VERSION 3.9)
++cmake_minimum_required(VERSION 3.26...4.0)
+ 
+ project(SCALAPACK VERSION 2.2.2 LANGUAGES C Fortran)
+-
+-# Configure the warning and code coverage suppression file
+-configure_file(
+-  "${SCALAPACK_SOURCE_DIR}/CMAKE/CTestCustom.cmake.in"
+-  "${SCALAPACK_BINARY_DIR}/CTestCustom.cmake"
+-  COPYONLY
+-)
++set(CMAKE_C_STANDARD 17)
++set(CMAKE_C_EXTENSIONS OFF)
+ 
+ # Add the CMake directory for custon CMake modules
+ set(CMAKE_MODULE_PATH "${SCALAPACK_SOURCE_DIR}/CMAKE" ${CMAKE_MODULE_PATH})
+diff --git a/TESTING/CMakeLists.txt b/TESTING/CMakeLists.txt
+index ae69afc..9242ddd 100644
+--- a/TESTING/CMakeLists.txt
++++ b/TESTING/CMakeLists.txt
+@@ -1,2 +1,1 @@
+-add_subdirectory(LIN)
+-add_subdirectory(EIG)
++cmake_minimum_required(VERSION 3.26...4.0)

travis/check_qas.sh

@@ -22,5 +22,7 @@
           tail -2000  QA/testoutputs/ritddft_h2o.out || true; fi
           if [[ -f QA/testoutputs/ritddft_co.out ]]; then \
           tail -2000  QA/testoutputs/ritddft_co.out || true; fi
+          if [[ -f QA/testoutputs/ritddft_pyridine.out ]]; then \
+          tail -2000  QA/testoutputs/ritddft_pyridine.out || true; fi
           if [[ -f QA/testoutputs/pspw_md.out ]]; then \
           grep 'PSPW energy'  QA/testoutputs/pspw_md.out || true; fi

travis/run_qas.sh

@@ -51,6 +51,9 @@ env|egrep MP
  if [[ "$os" == "Darwin" && "NWCHEM_MODULES" == "tce" ]]; then
     do_largeqas=0
  fi
+ if [[ "$os" == "Darwin" && "FC" == "flang" ]]; then
+    do_largeqas=0
+ fi
  if [[ ! -z "$USE_INTERNALBLAS" ]]; then
     do_largeqas=0
  fi