MPSD Software manager

This repository provides the mpsd-software tool which is used to install package sets and toolchains on the MPSD HPC cluster.

It can also be used to install the software on other machines, such as Linux laptops and desktops. This can be useful to work - on a local machine - with the same software environment, for example to debug a problem.

Note that this tool is under development, and the recommended way to install and use as well as the user interface may change. This document will be kept up-to-date in any case.

Quick start

To install, for example, the foss2022a-serial toolchain:

1. Install this mpsd-software-manager Python package. The recommended way is to use pipx to that this tool is available independent from the use of any other python environments:

   $ pipx install git+https://gitlab.gwdg.de/mpsd-cs/mpsd-software-manager

2. Navigate to the location in your file system where you would like to store the compiled software. (Once compiled, the location cannot be changed.) For example:

   $ cd /home/user/mpsd-software

3. From the same directory, run the command to install the foss2022a-serial toolchain:

   $ mpsd-software install dev-23a foss2022a-serial

   This will take some time (up to several hours depending on hardware).

4. To see the installation status, and the required module use command line to activate the created modules, try the status command:

   $ mpsd-software status dev-23a
   
   Installed toolchains (dev-23a):
   
   - cascadelake
       foss2022a-serial
       [module use /home/user/mpsd-software/dev-23a/cascadelake/lmod/Core]

Documentation

More detailed documentation that goes beyond the Quick Start section.

Package sets and toolchains

• Package sets are a combination of particular versions of multiple software packages (such as anaconda3, or gcc and fftw). In the way the SSU Computational Science provides software on the MPSD HPC cluster, and for the Octopus continuous integration services, these package sets are compiled together (using Spack).

• Toolchains are a particular type of package sets:

  • the choice of software packages (typically a compiler and scientific computing libraries) and their versions follows the Easybuild toolchains (such as the FOSS toolchains).

  • all packages grouped together in a toolchain can be loaded together using the module load command.

    Example: the foss2022a-serial tool chain provides (in spack notation):

    - gcc@11.3.0
    - binutils@2.38+headers+ld
    - fftw@3.3.10+openmp~~mpi
    - openblas@0.3.20

  • in addition to the Easybuild-driven choice of packages, there are additional packages included in each package which support the build of Octopus within these toolchains. For foss2022a-serial these packages include:

    - libxc@5.2.3       # octopus-dependencies:
    - gsl@2.7.1
    - sparskit@develop  # 2021.06.01
    - nlopt@2.7.0
    - libgd@2.2.4       # 2.3.1
    - libvdwxc@0.4.0~~mpi
    - nfft@3.2.4
    - berkeleygw@2.1~~mpi~scalapack
    - python@3.9.5
    - cgal@5.0.3  # 5.2
    - hdf5@1.12.2~mpi
    - etsf-io@1.0.4

MPSD software releases

As explained in the MPSD HPC documentation, we label software releases available on the HPC using a naming scheme of the year (such as 23) and a letter starting from a. There is an exception that the first available software version is dev-23a (starting with dev- to indicate this was a development prototype).

At the moment (June 2023), there is only one release (that is dev-23a).

For each MPSD software release, multiple toolchains and package sets are available:

$> mpsd-software available dev-23a

MPSD software release dev-23a, AVAILABLE for installation are
Toolchains:
    foss2021a-cuda-mpi
    foss2021a-mpi
    foss2021a-serial
    foss2022a-cuda-mpi
    foss2022a-mpi
    foss2022a-serial
Package sets:
    global (octopus@12.1, octopus@12.1)
    global_generic (anaconda3@2022.10)

Prerequisites

What needs to be installed for the installation to succeed?

The mpsd-software-manager python package.

• This needs a recent Python (3.9 or later).

• Install via pip or pipx.

  Pipx commands are:

  • to install: pipx install git+https://gitlab.gwdg.de/mpsd-cs/mpsd-software-manager
  • to update: pipx upgrade mpsd-software-manager
  • to uninstall: pipx uninstall mpsd-software-manager

• Requirements to be able to run spack

  • Please check https://spack.readthedocs.io/en/latest/getting_started.html#system-prerequisites

Requirements for particular toolchains and package sets

• foss*-serial should compile with the dependencies outlined above
• foss*-mpi currently needs linux header files installed (to compile the kmem package)
• foss*-cuda-mpi (proably as `*-mpi, needs testing TODO)

Working example

There is an [example](https://github.com/mpsd-computational-science/octopus-with-mpsd-software) compilation that shows the complete compilation cycle (including compilation of Octopus) using the foss2022a-serial toolchain.