Bugfixes/beautification of configure scripts

cmake/process_arguments.sh

@@ -62,34 +62,58 @@ if [ $help -gt 0 ]
 then
    echo "USAGE: configure.sh [options] [MACHINE] [label]"
    echo "
-  The following command line options are supported:
-  -h   : print this help-page
-  -m # : specify the machine to build on (see below for possible options)
-         This can also be specified without -m as a first argument
-  -l # : label for the build. It will be attached to the name of the build directory.
-         This option can also be specified as second argument without -l
-  -d   : build a debugging version of FLEUR (adds .debug to label)
-  -g   : do a git pull first if this is a git version
-  -t   : generate all tests including those that run longer
-  -b   : backup an old build directory if present
-  
-  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:
+The following command line options are supported.
+General options:
+  -h            : print this help-page
+  -m #          : specify the machine to build on (see below for possible options)
+                  This can also be specified without -m as a first argument
+  -l #          : label for the build. It will be attached to the name of 
+                  the build directory.
+                  This option can also be specified as second argument without -l
+  -d            : build a debugging version of FLEUR (adds .debug to label)
+  -g            : do a git pull first if this is a git version
+  -t            : generate all tests including those that run longer
+  -b            : backup an old build directory if present
+  -make         : do not stop after configure script but run make directly	     
+  -cmake #      : cmake executable to use
+  -cmake_opts # : additional options for cmake can be specified here directly
+ 
+Command line options to switch on/off features. These options overwrite the results of 
+the test and might lead to the configuration to fail.
+  -hdf5    [TRUE|FALSE] : use HDF5 library
+  -wannier [TRUE|FALSE] : use Wannier90 library
+  -mpi     [TRUE|FALSE] : compile the MPI parallel version
+
+Command line option to compile external libraries:
+  -external # : download and compile external libraries before building FLEUR
+                currently 'hdf5' and 'libxc' are possible options. The switch 
+                can be specified multiple times
+
+Options to specify Fortran/Linker flags:
+  -link #       : String to use for linking (options separated by ;, e.g. '-lxml2;-lhdf5')
+  -libdir #     : Directory to find libraries in (can be specified multiple times)
+  -flags #      : String to add while compiling (e.g. '-g')
+  -includedir # : Directory to find include files (can be specified multiple times)
+
+Special options:
+  -elpa_openmp  : USE the OpenMP version of elpa, e.g. use '-lelpa_openmp'
+
+
+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:
   " 
    echo "   $known_machines"
    echo " 
-  If you do not specify the machine the AUTO option will be used in which some
-  defaults are tested. It might work if your machine is not one of those known.
+If you do not specify the machine the AUTO option will be used in which some
+defaults are tested. It might work if your machine is not one of those known.
 
-  You might also want to add your configuration to the file 
-  cmake/machines.sh in this case :-)
+You might also want to add your configuration to the directory 
+cmake/machines in this case :-)
   
   In addition you can modify some environment variables:
         FC                  -- name of Fortran compiler
-        CC                  -- name of C compiler
-        FLEUR_LIBRARIES     -- list of linker arguments i.e. '-L/lib;-lbla'
-        CMAKE_Fortran_FLAGS -- list of compiler options i.e. '-r8'"
+        CC                  -- name of C compiler"
 echo "
    By specifying a label you can have different build directories.
    The label will be added to the 'build' directory name."

cmake/store_environment.sh

@@ -39,7 +39,7 @@ echo "set(FLEUR_LIBRARIES $cmake_lib)" >>config.cmake
 #2. If CLI_FLAGS is given use that
 #3. If FLEUR_INCLUDEDIR/CLI_INCLUDEDIR is given, add -I options for these
 
-if [ "$CMAKE_Fortan_FLAGS" ]
+if [ "$CMAKE_Fortran_FLAGS" ]
 then
     cmake_flags="$CMAKE_Fortran_FLAGS"
 fi

cmake/tests/test_HDF5.cmake

@@ -13,6 +13,17 @@ if (NOT FLEUR_USE_HDF5)
      endif()       	    
 endif()
 
+#now try to find the library by adding the -l stuff to the FLEUR_LIBRARIES
+if (NOT FLEUR_USE_HDF5)
+     set(TEST_LIBRARIES "${FLEUR_LIBRARIES};-lhdf5_fortran;-lhdf5_f90cstub;-lhdf5")
+     try_compile(FLEUR_USE_HDF5 ${CMAKE_BINARY_DIR} ${CMAKE_SOURCE_DIR}/cmake/tests/test_HDF5.f90
+   	    LINK_LIBRARIES ${TEST_LIBRARIES}
+            )
+     if (FLEUR_USE_HDF5)
+          set(FLEUR_LIBRARIES ${TEST_LIBRARIES})
+     endif()       	    
+endif()
+
 #now try the find_package feature
 if (NOT FLEUR_USE_HDF5)
       find_package(HDF5)

configure.sh

@@ -66,12 +66,24 @@ then
     then
 	echo "OLD build directory found, saved in build.$$"
 	mv $buildname $buildname.$$
+        mkdir $buildname
     else
 	echo "Overwriting old build"
-	rm -r $buildname
+        cd $buildname
+        for file in *
+        do
+          if [ "$file" == "external" ] 
+          then
+            echo "Keeping 'external' directory"
+          else
+            rm -r $file
+          fi
+        done
+        cd ..
     fi  
+else
+   mkdir $buildname
 fi
-mkdir $buildname
 cd $buildname
 
 #Now check the machine and set some defaults 

external/libxc/install_libxc.sh

 libxc_version=4.2.1
-#Get the file with the code
-curl -LO "http://www.tddft.org/programs/octopus/download/libxc/${libxc_version}/libxc-${libxc_version}.tar.gz"
-tar xzf libxc-${libxc_version}.tar.gz
-cd libxc-${libxc_version}
-#Compile&test (This will take a while)
-./configure --prefix=$PWD/INSTALL_DIR
-make
-make install
-
+if [ ! -d libxc-${libxc_version} ]
+then
+    #Get the file with the code
+    curl -LO "http://www.tddft.org/programs/octopus/download/libxc/${libxc_version}/libxc-${libxc_version}.tar.gz"
+    tar xzf libxc-${libxc_version}.tar.gz
+    cd libxc-${libxc_version}
+    #Compile&test (This will take a while)
+    ./configure --prefix=$PWD/INSTALL_DIR
+    make
+    make install
+else
+    cd libxc-${libxc_version}
+fi
 #Store the installation location
 FLEUR_LIBDIR="$PWD/INSTALL_DIR/lib $FLEUR_LIBDIR"
-FLEUR_INCLUDEDIR="$PWD/INSTALL_DIR/include"
+FLEUR_INCLUDEDIR="$PWD/INSTALL_DIR/include $FLEUR_INCLUDEDIR"
 if [ $FLEUR_LIBRARIES ]
 then
    FLEUR_LIBRARIES="$FLEUR_LIBRARIES;-lxcf03;-lxc"