Building with makefile-based approach

The traditional makefile-based approach has been streamlined and made more user-friendly. In a nutshell:

  mkdir _build
  cd _build
  sh ../Config/obj_setup.sh           # *** Note changed directory

  (Now create arch.make in _build --- see Config/mk-build/README)

  make               (This will build the Siesta executable)
                     (It is best to do this first)
		     
  make utils         (See below for more options)
  make install       ( " )

In both cases, several external libraries must be installed before Siesta can be compiled. This installation can be made on-the-fly, using CMake, pkg-config, and git submodules:

• The xmlf90, libpsml, and libgridxc (required) libraries are available as submodules in the External subdirectory, set to the appropriate branches and/or tags for use in the current version of Siesta. If you want to use them, and you are using git, you need to do (just once, after you have fetched/cloned this Siesta branch):

  git submodule update --init --recursive
  

• (If you plan to compile Siesta in a system without internet access (e.g. MareNostrum), you can use the ‘stage_submodules.sh’ script in the top level of the distribution to gather all the source files for later uploading)

• Make sure that your arch.make in the _build directory defines

   WITH_AUTOMATIC_REQ_LIBS=1
  

• Simply typing “make” will build the Siesta executable. CMake will configure and build the three libraries above, and the building scripts will arrange the right variables for library discovery in Siesta using pkg-config. The whole set of auxiliary programs can be built by “make utils”.

• Installation: ‘make install_siesta’ or ‘make install_utils’. The installation directory can be set in arch.make using the variable SIESTA_INSTALLATION_DIRECTORY. Executable programs will be copied to the ‘bin’ subdirectory.

• Two auxiliary targets, “extlibs” and “create_install_directory” are called implicitly by the targets above. They can also be called directly to carry out the pre-compilation of the dependencies needed and to set up the installation directory, respectively. Once these two tasks are done, individual auxiliary programs can be built and installed independently by going to the relevant directory and typing “make” or “make install”.

• You need a relatively recent version of CMake (>= 3.14)

The above steps involve a hybrid “makefile-CMake” approach.

We recommend using the new all-CMake framework. See Installing Siesta with CMake.