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README.rst
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MPSD Software installation
==========================
MPSD Software manager
=====================
.. 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>`__.
@@ -20,40 +20,59 @@ Quick start
To install, for example, the ``foss2022a-serial`` toolchain:
1. Clone this repository to the place where you want to install the software environment::
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::
git clone https://gitlab.gwdg.de/mpsd-cs/mpsd-software-environments.git
$ pipx install git+https://gitlab.gwdg.de/mpsd-cs/mpsd-software-manager
2. ``cd mpsd-software-environments``
3. Execute the script to install the toolchain::
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::
$> ./mpsd-software.py install dev-23a --toolchain foss2022a-serial
$ cd /home/user/mpsd-software
This will take some time.
4. To see the installation status, and the required ``module use`` command line
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
$ mpsd-software status dev-23a
Installed toolchains (dev-23a):
- cascadelake
foss2022a-serial
[module use /home/fangohr/git/mpsd-software-environments/dev-23a/cascadelake/lmod/Core]
[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
Computational Science provides software on the MPSD HPC cluster, and for the
Octopus continuous integration services, these package sets are compiled
together (using Spack).
@@ -65,39 +84,38 @@ 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
the first available software version is ``dev-23a`` (starting with ``dev-`` to
@@ -107,10 +125,10 @@ 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.py available dev-23a
$> mpsd-software available dev-23a
MPSD software release dev-23a, AVAILABLE for installation are
Toolchains:
Toolchains:
foss2021a-cuda-mpi
foss2021a-mpi
foss2021a-serial
@@ -127,11 +145,19 @@ Prerequisites
What needs to be installed for the installation to succeed?
Probably an ongoing topic of work. We know the following tools need to be available:
The ``mpsd-software-manager`` python package.
- XXX TODO, add, requirements in container from CI might be best. Things like rsync, git, buildtools, Linux-headers,
- 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