SIESTA Quick install

Note

If anything fails, see Know issues when building SIESTA.

Platforms

Serial installation:

conda install -c conda-forge siesta

Parallel installation with OpenMPI:

conda install -c conda-forge siesta=*=*openmpi*

Parallel installation with mpich:

conda install -c conda-forge siesta=*=*openmpi*

For more details, refer to Installing Siesta with conda.

Requirements (See also SIESTA Dependencies)

These are the minimal requirements for your SIESTA installation:

  • Fortran and C compilers.

  • CMake >= 3.17

  • BLAS and LAPACK linear algebra libraries (or compatible implementation, such as IntelMKL).

To achieve peak performance and make the most out of your machine, parallelization is also needed. Therefore, the following libraries are strongly recommended:

  • An MPI library (OpenMPI, IntelMPI, etc).

  • ScaLAPACK parallel linear algebra library (or compatible implementation).

  • Fortran-compatible NetCDF.

If you have a modern Debian-based system (such as Ubuntu), you can easily install all of this via apt:

apt install gfortran cmake libopenmpi-dev liblapack-dev libscalapack-openmpi-dev libnetcdff-dev

Building SIESTA (See also Building SIESTA with CMake)

The most basic compilation of Siesta can be done simply by:

cmake -S. -B_build -DCMAKE_INSTALL_PREFIX=/path/to/installation
cmake --build _build -j 4
cmake --install _build

During the build stage, the “-j” option indicates the amount of processes to use for compilation. This will greatly speed up the whole process, but be mindful of the total amount of CPUs available in your machine.

(See also Building Siesta with spack)