Updated config scripts...

cmake/machines.sh

 #This file contains the defaults for compiling FLEUR on known machines
 
-#please add further definitions here and also add code below!
-read -r -d '' known_machines << EOM
-   IFF         -- cluster @ PGI of FZJ
-   JURECA      -- @JSC
-   CLAIX       -- RWTH cluster
-EOM
-
+cd $DIR/cmake/machines/
+for f in *.sh
+do
+  config=`basename $f .sh`
+  desc=`head -1 $f|cut -d# -f 2`
+  if [ ! "$desc" == "NOSHOW" ]
+  then
+  known_machines="$known_machines
+  $config
+       -- $desc "
+  fi
+done
+cd -
 
 function configure_machine(){
     if [ "$machine" = "AUTO" ] 

cmake/machines/CLAIX.sh

+#Configuration for CLAIX@RWTH; do a 'module load intelmpi' before
+
     if ! module list 2>&1| grep -q intelmpi
     then
       echo "Please use intelmpi, e.g. do a module switch openmpi intelmpi"
@@ -14,12 +16,5 @@
       FLEUR_LIBDIR="$FLEUR_LIBDIR $ELPA_LIB"
       FLEUR_INCLUDEDIR="$FLEUR_INCLUDEDIR $ELPA_MODULES"
     fi
-    #hdf5
-    if [ $HDF5_ROOT ]
-    then 
-       FLEUR_LIBDIR="$FLEUR_LIBDIR $HDF5_ROOT/lib"
-       FLEUR_INCLUDEDIR="$FLEUR_INCLUDEDIR $HDF5_ROOT/include"
-    fi
  
-    FLEUR_LIBRARIES="-lelpa_openmp;-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64"
     

cmake/machines/GITLAB.sh

+#NOSHOW
 export FC=mpif90
 FLEUR_INCLUDEDIR="/opt/include"
 FLEUR_LIBRARIES="-L/opt/lib;-lxcf03;-lxc;-lhdf5_fortran;-lhdf5;-ldl;-L/usr/lib;-L/usr/lib/x86_64-linux-gnu;-lxml2;-lscalapack-openmpi;-lblacsF77init-openmpi;-lblacs-openmpi;-llapack;-lblas"

cmake/machines/INTEL_COMPILER.sh

+# Set compilers to ifort,icc,icpc
+export FC=${FC:=ifort}
+export CC=${CC:=icc}
+export CXX=${CXX:=icpc}
+
+

cmake/machines/IFF.sh → cmake/machines/INTEL_MPI_COMPILER.sh

+#Set the compilers to mpiifort, mpiicc, mpiicpc
 export FC=${FC:=mpiifort}
 export CC=${CC:=mpiicc}
 export CXX=${CXX:=mpiicpc}
 
 
-FLEUR_LIBRARIES="-lxml2;-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64;-mt_mpi;${FLEUR_LIBRARIES}"

cmake/machines/JURECA.sh → cmake/machines/JURECA_INTEL.sh

+#Configuration for JURECA@FZJ; Use intel-toolchain, e.g. do a 'module load intel-para'
+#determine XML2 module
+xml2=`module --show_hidden spider libxml2 2>&1 |grep libxml2/|grep -v module |tail -1`
+#determine ELPA module
+elpa=`module spider ELPA 2>&1 |grep hybrid`
+
+
 if module list 2>&1 |grep -q -i intel
 then
     echo "Intel toolchain used"
@@ -9,14 +16,6 @@ then
     then
          error=1
     fi     
-    if ! echo "$module_list" |grep ELPA | grep hybrid
-    then
-         error=1
-    fi     
-    if ! echo "$module_list" |grep HDF5
-    then
-         error=1
-    fi     
     if ! echo "$module_list" |grep xml2
     then
          error=1
@@ -42,22 +41,8 @@ then
     CLI_ELPA_OPENMP=1
     FLEUR_LIBDIR="$FLEUR_LIBDIR $ELPA_LIB"
     FLEUR_INCLUDEDIR="$FLEUR_INCLUDEDIR $ELPA_MODULES_OPENMP"
-    #hdf5
-    FLEUR_LIBDIR="$FLEUR_LIBDIR $HDF5_DIR/lib"
-    FLEUR_INCLUDEDIR="$FLEUR_INCLUDEDIR $HDF5_DIR/include"
- 
- 
-    FLEUR_LIBRARIES="-lelpa_openmp;-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64"
-    
-elif module list 2>&1 |grep -q PGI
-then
-    echo "PGI toolchain used"
-    FC=mpif90
-    CC=mpicc
-    FLEUR_INCLUDEDIR="$XML2_ROOT/include"
-    FLEUR_LIBRARIES="-lstdc++;-L$MKLROOT/lib/intel64;-lmkl_scalapack_lp64;-lmkl_intel_lp64;-lmkl_pgi_thread;-lmkl_core;-lmkl_blacs_intelmpi_lp64"
 else
     echo "You need to load the modules for the compiler"
-    echo "e.g. module load intel-para"
+    echo "e.g. module load intel-para CMake HDF5 $xml2 $elpa "
     exit
 fi

cmake/machines/JURECA_PGI.sh

+#Configuration for JURECA@FZJ; use PGI toolchain
+#determine XML2 module
+xml2=`module --show_hidden spider libxml2 2>&1 |grep libxml2/|grep -v module |tail -1`
+#determine ELPA module
+elpa=`module spider ELPA 2>&1 |grep hybrid`
+
+if module list 2>&1 |grep -q PGI
+then
+    echo "PGI toolchain used"
+    FC=mpif90
+    CC=mpicc
+    FLEUR_INCLUDEDIR="$XML2_ROOT/include"
+    FLEUR_LIBRARIES="-lstdc++;-L$MKLROOT/lib/intel64;-lmkl_scalapack_lp64;-lmkl_intel_lp64;-lmkl_pgi_thread;-lmkl_core;-lmkl_blacs_intelmpi_lp64"
+else
+    echo "You need to load the modules for the compiler"
+    echo "e.g. module load intel-para CMake HDF5 $xml2 $elpa "
+    exit
+fi

cmake/process_arguments.sh

@@ -102,8 +102,7 @@ Special options:
 
 To help the script finding a proper configuration you should provide the name of 
 a specific machine to compile on.
-Currently known machine configurations are:
-  " 
+Currently known machine configurations are: " 
    echo "   $known_machines"
    echo " 
 If you do not specify the machine the AUTO option will be used in which some

cmake/store_environment.sh

@@ -2,6 +2,14 @@
 
 echo "set(compile_user $USER)" >config.cmake
 
+#Some freqeuntly used Environment variables
+if [ -z ${HDF5_ROOT+x} ] ; then FLEUR_LIBDIR="$FLEUR_LIBDIR $HDF5_ROOT/lib" ; FLEUR_INCLUDEDIR="$FLEUR_INCLUDEDIR $HDF5_ROOT/include" ; fi
+if [ -z ${HDF5_DIR+x} ] ; then FLEUR_LIBDIR="$FLEUR_LIBDIR $HDF5_DIR/lib" ; FLEUR_INCLUDEDIR="$FLEUR_INCLUDEDIR $HDF5_DIR/include" ; fi
+if [ -z ${HDF5_LIB+x} ] ; then FLEUR_LIBDIR="$FLEUR_LIBDIR $HDF5_LIB" ; fi
+if [ -z ${HDF5_INCLUDE+x} ] ; then FLEUR_INCLUDEDIR="$FLEUR_INCLUDEDIR $HDF5_INCLUDE" ; fi
+if [ -z ${HDF5_MODULES+x} ] ; then FLEUR_INCLUDEDIR="$FLEUR_INCLUDEDIR $HDF5_MODULES" ; fi
+
+
 
 #Set options for linker
 #1. if environment variable FLEUR_LIBRARIES is present use it 
@@ -22,6 +30,7 @@ then
     fi
 fi
 #check the FLEUR_LIBDIR variable
+
 for lib in $FLEUR_LIBDIR $CLI_LIBDIR 
 do
     if [ "cmake_lib" ]

cmake/tests/test_SCALAPACK.cmake

@@ -3,6 +3,17 @@ try_compile(FLEUR_USE_SCALAPACK ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/te
 LINK_LIBRARIES ${FLEUR_LIBRARIES}
             )
 
+#Try typical mkl string
+if (NOT FLEUR_USE_SCALAPACK)
+     set(TEST_LIBRARIES "${FLEUR_LIBRARIES};-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64")
+     try_compile(FLEUR_USE_SCALAPACK ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/tests/test_SCALAPACK.f90
+           LINK_LIBRARIES ${TEST_LIBRARIES}
+            )
+     if (FLEUR_USE_SCALAPACK)
+          set(FLEUR_LIBRARIES ${TEST_LIBRARIES})
+     endif()
+endif()
+
 message("SCALAPACK Library found:${FLEUR_USE_SCALAPACK}")
 if (FLEUR_USE_SCALAPACK)
    set(FLEUR_MPI_DEFINITIONS ${FLEUR_MPI_DEFINITIONS} "CPP_SCALAPACK")

cmake/tests/test_XML.cmake

@@ -17,6 +17,20 @@ try_compile(FLEUR_USE_XML ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/tests/te
        endif()
 endif()       
 
+#Try to simply add -lxml2
+if (NOT FLEUR_USE_XML)
+      set(TEST_LIBRARIES ${FLEUR_LIBRARIES} -lxml2)
+
+try_compile(FLEUR_USE_XML ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/tests/test_XML.f90
+            LINK_LIBRARIES ${TEST_LIBRARIES}
+            )
+       if (FLEUR_USE_XML)
+              set(FLEUR_LIBRARIES -lxml2 ${FLEUR_LIBRARIES})
+              set(FLEUR_MPI_LIBRARIES -lxml2 ${FLEUR_MPI_LIBRARIES})
+       endif()
+endif()
+
+
 message("XML Library found for linking:${FLEUR_USE_XML}")
 
 if (FLEUR_USE_XML)