Building Siesta with spack

Spack is a package manager targeting research software and supercomputers, although it proves useful even for software management on a personal machine. Please consult Spack documentation for installation instructions.

It is possible to install SIESTA with an experimental spack fork created by Vladimir Dikan (not yet with the core spack repository), which can be obtained through:

git clone -b siesta-develop

Its installation and configuration is as described in the standard spack docs (v.15.4-16.0).

After configuration of compilers for Spack, the installation of SIESTA is done in principle with a single spec command. For example, the command:

spack install siesta@master +utils ^openmpi +cxx +cxx_exceptions

installs a parallel version of siesta from GitLab’s @master branch with mpi provided by openmpi, with C++ support, as well as key siesta utilities like denchar, tbtrans and stm.

In order to make the executables available either run:

spack load -r siesta@master    # "@" precedes the version installed by spack

or use Spack’s built-in modulefiles generation mechanism.

Available Spack versions of SIESTA

At the moment there are a few SIESTA versions visible for the experimental Spack package, namely:

  • @master - for the master branch of the project on GitLab

  • @psml - for the branch with PSML pseudopotentials support (downloaded from Git)

  • @elsi - for the branch with ELSI+PEXSI support (downloaded from Git). Requires MPI built with cxx, as in the example above.

  • @4.1-b4 -for the stable version hosted on Launchpad