SIESTA Quick install #################### .. note:: If anything fails, see :doc:`build-issues`. .. tab:: conda .. figure:: https://anaconda.org/conda-forge/siesta/badges/platforms.svg :target: https://anaconda.org/conda-forge/siesta :alt: Platforms **Serial installation:** .. code-block:: bash conda install -c conda-forge siesta **Parallel installation with OpenMPI:** .. code-block:: bash conda install -c conda-forge siesta=*=*openmpi* **Parallel installation with mpich:** .. code-block:: bash conda install -c conda-forge siesta=*=*openmpi* For more details, refer to :doc:`conda`. .. tab:: Building from source **Requirements** These are the minimal requirements for your SIESTA installation: * Fortran and C compilers. * **CMake** >= 3.20 * **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: .. code-block:: shell sudo apt install gfortran cmake libopenmpi-dev liblapack-dev libscalapack-openmpi-dev libnetcdff-dev If you will require PEXSI support, you will also need bison and flex: .. code-block:: shell sudo apt install g++ bison flex **Building SIESTA** (*See also* :doc:`build-manually`) The most basic compilation of Siesta can be done simply by: .. code-block:: shell 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. .. tab:: spack (*See* :doc:`spack`)