Preparing the environment

The following actions are essential for the build of SIESTA to succeed. They have to be performed at least once. Then, depending on the installation method used, updating the available toolchains and libraries will be either automatic or manual.

On Linux

Debian-based distributions with GCC

On distributions like Debian, Mint or Ubuntu, the minimum requirements can be installed system-wide with the apt package manager. To enable the default GCC-based toolchain, it is as simple as typing:

sudo apt install build-essential gfortran

The build-essential package makes sure that the C and C++ compilers from GCC, as well as GNU Make, are always installed.

If you want to benefit from enhanced performance, you can also install a MPI distribution. On Debian and its derivatives, the most widely used implementation is OpenMPI:

sudo apt install libopenmpi-dev openmpi-bin

We will assume in the following that you have installed OpenMPI. If this is not the case, simply remove the -mpi- packages from the install arguments of apt.

SIESTA also requires a native linear algebra implementation. With apt, this reads:

sudo apt install libblas-dev liblapack-dev libscalapack-mpi-dev

For platform-independent I/O with HDF5 and NetCDF, the following packages are necessary:

sudo apt install libhdf5-dev libhdf5-mpi-dev libnetcdf-dev libnetcdff-dev netcdf-bin

Please note that HDF5 is a very complex set of libraries, in particular when it comes to configuring and using the correct ones. You can expect a few teething problems if you are not yet familiar with it.

If you will want PEXSI support, you will need to get both bison and flex:

sudo apt install bison flex

Finally, if you intend to use the FLOOK interface, the readline package is also needed:

sudo apt install readline-common libreadline8

If you intend to download the source code of SIESTA from internet, we recommend you to install wget or curl. Both work very well, choosing one over the other is mostly a question of personal preference. If you are not sure, you can install both:

sudo apt install curl wget

In some cases, you may have to apply patches to some source file before compiling SIESTA. For this, you need difference-related utilities:

sudo apt install diffutils patch

Although this is not something you will use daily, these tools are still quite handy.

RPM-based distributions with GCC

On distributions like RedHat, CentOS or Fedora, the minimum requirements can be installed system-wide with the yum package manager.

On CentOS, the first step is to install the epel-release repository:

sudo yum install epel-release

It will be useful to get up-to-date libraries. After that, you can install the Development Tools set of packages and gfortran:

sudo yum groupinstall "Development Tools"
sudo yum install gcc-gfortran

In order to benefit from a MPI distribution like OpenMPI, you have to install the corresponding packages:

sudo yum install openmpi-devel

Linear algebra libraries can then be installed with:

sudo yum install blas-devel lapack-devel blacs-openmpi-devel scalapack-openmpi-devel

For platform-independent I/O with HDF5 and NetCDF, you have to install the following packages:

sudo yum install hdf5-devel hdf5-openmpi-devel netcdf-devel netcdf-fortran-devel

Please note that HDF5 is a very complex set of libraries, in particular when it comes to configuring and using the correct ones. You can expect a few teething problems if you are not yet familiar with it.

If you intend to download the source code of SIESTA from internet, we recommend you to install wget or curl. Both work very well, choosing one over the other is mostly a question of personal preference. If you are not sure, you can install both:

sudo yum install curl wget

The RedHat Development Tools come with utilities to patch source files when necessary. There is thus no need to install any additional package.

Common issues

What happens if you cannot become root on the computer where you would like to use SIESTA? When possible, you can point your system administrator to these instructions. Otherwise, if you have enough disk space available, EasyBuild, Spack, and similar systems provide a way to install the software in your user space, meaning you don’t need root access. This can be particularly useful on shared systems where you don’t have administrative privileges.

On macOS

It is certainly possible to develop scientific software on a macOS-based computer. In fact, many developers can be seen at hackathons and elsewhere with their MacBooks.

It is best to take advantage of the Unix-based core of macOS, work in the Terminal, and use a package manager such as Homebrew to install the appropriate software stack:

(Install Homebrew)
brew install gcc
brew install veclibfort    # Recommended to complement the built-in optimized LAPACK code
brew install openblas      # An alternative optimized implementation of LAPACK
brew install open-mpi
brew install scalapack
brew install netcdf-fortran

Then, Siesta can be compiled using, for example:

cmake -S. -B_build -C Config/cmake/toolchains/mac.cmake  {other options}

The mac.cmake toolchain file might need to be edited (e.g. to replace the Debug build type by Release, to define the path for locating Scalapack, etc).