first draft of README

README.rst

+MPSD Software manager
+=====================
+
+.. contents::
+
+This repository provides the ``mpsd-software`` tool which is used to install
+package sets and toolchains on the `MPSD HPC cluster
+<https://computational-science.mpsd.mpg.de/docs/mpsd-hpc.html>`__.
+
+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. Initiate the installation at this location using::
+
+     $ mpsd-software init
+
+   (This creates a hidden file ``.mpsd-software-root`` to tag the location for
+   as the root of the installation. All compiled files, logs etc are written in
+   or below this subdirectory.)
+
+4. 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).
+
+5. 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
+    <https://docs.easybuild.io/common-toolchains/#common_toolchains_foss>`__).
+
+  - 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 <https://computational-science.mpsd.mpg.de/docs/mpsd-hpc.html#software>`__, 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 <spack.readthedocs.io>`__
+
+  - Please check https://spack.readthedocs.io/en/latest/getting_started.html#system-prerequisites
+
+
+The compilation of the ``*-mpi`` toolchains needs linux headers installed. (TODO Add more detail.)
+
+Working example
+~~~~~~~~~~~~~~~
+
+We have a continuous integration example at XXX, that shows the complete
+compilation cycle (including compilation of Octopus). (TODO)
+
+
+