Merge branch 'develop' of iffgit.fz-juelich.de:fleur/fleur into develop

cmake/machines/INTEL_MPI_COMPILER.sh

@@ -3,4 +3,10 @@ export FC=${FC:=mpiifort}
 export CC=${CC:=mpiicc}
 export CXX=${CXX:=mpiicpc}
 
+#Set environment variables usefull for external dependencies, e.g. ELPA
+export CFLAGS=-mkl
+export CMAKE_Fortran_FLAGS="$CMAKE_Fortran_FLAGS -mkl"
+export FCFLAGS=-mkl
+export LIBS="-mkl -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64"
+export SCALAPACK_LDFLAGS="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64"
 

external/chase/install_chase.sh

@@ -3,12 +3,7 @@
 cd src
 if [ ! -r ChASE ]
 then 
-   if [ -r ChASE.tgz ]
-   then
-     tar zxf ChASE.tgz
-   else
-     #git clone https://github.com/SimLabQuantumMaterials/ChASE.git
-   fi
+     git clone https://github.com/SimLabQuantumMaterials/ChASE.git
 fi
 cd ..
 

external/elpa/install_elpa.sh

-elpa_version=2017.11.001
+#elpa_version=2017.11.001
+elpa_version=2018.05.001.rc1
 if [ ! -r elpa-${elpa_version} ]
 then
     #Get the file with the code
@@ -6,7 +7,7 @@ then
     tar xzf elpa-${elpa_version}.tar.gz
     cd elpa-${elpa_version}
     #configure
-    ./configure --disable-doxygen-doc --enable-shared=no --disable-mpi-module --enable-openmp --prefix=$PWD/INSTALL_DIR
+    ./configure --enable-c-tests=no --disable-doxygen-doc --enable-shared=no --disable-mpi-module --disable-legacy --enable-openmp --prefix=$PWD/INSTALL_DIR
     #Compile&test (This will take a while)
     make
     #Do make install 
@@ -14,5 +15,17 @@ then
     cd ..
 fi
 #Store the installation location
+if [[ -r $PWD/INSTALL_DIR/lib/libelpa.a ]] || [[ -r $PWD/INSTALL_DIR/lib/libelpa_openmp.a ]]
+then
+      echo "libelpa.a found"
+else	
+    #Try to copy files manually if make install failed
+    mkdir $PWD/INSTALL_DIR
+    mkdir $PWD/INSTALL_DIR/lib/
+    cp elpa-${elpa_version}/.libs/* $PWD/INSTALL_DIR/lib/
+    mkdir $PWD/INSTALL_DIR/include
+    cp elpa-${elpa_version}/modules/* elpa-${elpa_version}/private_modules/* $PWD/INSTALL_DIR/include
+fi
 FLEUR_LIBDIR="$PWD/INSTALL_DIR/lib $FLEUR_LIBDIR"
 FLEUR_INCLUDEDIR="$PWD/INSTALL_DIR/include $FLEUR_INCLUDEDIR"
+ 

tests/CMakeLists.txt

@@ -2,9 +2,9 @@ enable_testing()
 
 set(SerialParallelTests CuBulk CuBulkXML SiLOXML Fe_1l Fe_1lXML Fe-Atom CuBand CuBandXML CuDOS CuDOSXML
 Fe_bct Fe_bctXML PTO PTOXML Fe_1l_SOC Fe_1l_SOCXML PTO-SOC PTO-SOCXML Fe_bct_SOC Fe_bct_SOCXML Fe_fccXML
-GaAsMultiUForceXML SiFilmPlotXML SiFilmSlicePlotXML CoMCDXML Fe_Kerker)
+GaAsMultiUForceXML SiFilmPlotXML SiFilmSlicePlotXML CoMCDXML Fe_Kerker Fe_bct_LOXML)
 
-set(SerialOnlyTests Fe_bct_LO Fe_bct_LOXML Fe_fcc TiO2eels TiO2eelsXML)
+set(SerialOnlyTests Fe_bct_LO Fe_fcc)# TiO2eels TiO2eelsXML)
 set(InpgenTests Si_plain Si_plain_explicit Si_full_para)# Si_kpt Si_kden Si_round_trip) 
 
 set(Testdirs ${SerialParallelTests} ${SerialOnlyTests})