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first draft of README

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README.rst
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@@ -3,7 +3,7 @@ MPSD Software installation
.. contents::
This repository provides the `mpsd-software` tool which is used to install
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>`__.
@@ -22,15 +22,15 @@ To install, for example, the ``foss2022a-serial`` toolchain:
1. Clone this repository to the place where you want to install the software environment::
git clone https://gitlab.gwdg.de/mpsd-cs/mpsd-software-environments.git
git clone https://gitlab.gwdg.de/mpsd-cs/mpsd-software.git
2. ``cd mpsd-software-environments``
2. ``cd mpsd-software``
3. Execute the script to install the toolchain::
$> ./mpsd-software.py install dev-23a --toolchain foss2022a-serial
$> ./mpsd-software.py install dev-23a foss2022a-serial
This will take some time.
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::
@@ -48,12 +48,14 @@ To install, for example, the ``foss2022a-serial`` toolchain:
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
Computational Science provides software on the MPSD HPC cluster, and for the
Octopus continuous integration services, these package sets are compiled
together (using Spack).
@@ -65,41 +67,41 @@ Package sets and 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.
the ``module load`` command.
Example: the `foss2022a-serial` tool chain provides (in spack notation)::
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
- 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
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
(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).