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Installing Siesta v5.0.0+

Super straight forward guide to install Siesta version >=5.0.0 on Ubuntu (because windows... why?).
The full installation manual can be found here.

Prerequisites

  1. Install gfortran

    sudo apt install build-essential gfortran

  2. Install an MPI implementation: for example openmpi

    sudo apt install libopenmpi-dev openmpi-bin

  3. Install blas, lapack and scalapack libraries

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

  4. Install HDF5 and NetCDF input/output libraries

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

  5. Install curl and/or wget

    sudo apt install curl wget

  6. Siesta needs CMake >= 3.17. To install CMake just type

    sudo apt install cmake

    Check you CMake version by typing CMake --version. If this version is not up to date, you have two options:

    Install via snap

    1. Uninstall the current CMake

      sudo apt purge --auto-remove cmake

    2. Simply run

      sudo snap install cmake --classic

      the --classic flag is necessary because cmake uses a classic snap confinement.

    Install manually

    1. Uninstall the current CMake

      sudo apt purge --auto-remove cmake

    2. Download the latest binary release from cmake.org. For example, at the time of writing, this is cmake-3.27.7-linux-x86_64.sh.

    3. Copy the script file in some meaningfull folder

      cp cmake-3.27.7-linux-x86_64.sh /home/user/cmake/

      Of course, replace the name with your cmake version.

    4. Execute the script

      bash cmake-3.27.7-linux-x86_64.sh

      and follow the instructions: accept license yes, version folder yes.

    5. Export the /home/user/cmake/bin to PATH or link the binaries to the /usr/local/bin.

Create environment and download the sources

  1. Download the latest release in the .tar.gz format and extract the content to /home/user/siesta/.
  2. Move to /home/user/siesta/siesta-5.0.0 (depending on your version) and run 
    cmake

After one week of blasphemies, I didn't manage to install siesta.
Some flook problems, lua.c something, <readline/readline.h> not found ???
Siesta go to hell! I'll just stick with quantum-espresso.