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first draft of README

Merged first draft of README
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README.rst
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@@ -67,41 +67,41 @@ Package sets and toolchains
@@ -67,41 +67,41 @@ Package sets and toolchains
<https://docs.easybuild.io/common-toolchains/#common_toolchains_foss>`__).
<https://docs.easybuild.io/common-toolchains/#common_toolchains_foss>`__).
- all packages grouped together in a toolchain can be loaded together using
- 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
- gcc@11.3.0
- binutils@2.38+headers+ld
- binutils@2.38+headers+ld
- fftw@3.3.10+openmp~~mpi
- fftw@3.3.10+openmp~~mpi
- openblas@0.3.20
- openblas@0.3.20
- in addition to the Easybuild-driven choice of packages, there are
- in addition to the Easybuild-driven choice of packages, there are
additional packages included in each package which support the build of
additional packages included in each package which support the build of
Octopus within these toolchains. For `foss2022a-serial` these packages
Octopus within these toolchains. For ``foss2022a-serial`` these packages
include::
include::
- libxc@5.2.3 # octopus-dependencies:
- libxc@5.2.3 # octopus-dependencies:
- gsl@2.7.1
- gsl@2.7.1
- sparskit@develop # 2021.06.01
- sparskit@develop # 2021.06.01
- nlopt@2.7.0
- nlopt@2.7.0
- libgd@2.2.4 # 2.3.1
- libgd@2.2.4 # 2.3.1
- libvdwxc@0.4.0~~mpi
- libvdwxc@0.4.0~~mpi
- nfft@3.2.4
- nfft@3.2.4
- berkeleygw@2.1~~mpi~scalapack
- berkeleygw@2.1~~mpi~scalapack
- python@3.9.5
- python@3.9.5
- cgal@5.0.3 # 5.2
- cgal@5.0.3 # 5.2
- hdf5@1.12.2~mpi
- hdf5@1.12.2~mpi
- etsf-io@1.0.4
- etsf-io@1.0.4
MPSD software releases
MPSD software releases
~~~~~~~~~~~~~~~~~~~~~~
~~~~~~~~~~~~~~~~~~~~~~
As `explained in the MPSD HPC documentation
As ``explained in the MPSD HPC documentation
<https://computational-science.mpsd.mpg.de/docs/mpsd-hpc.html#software>`__, we
<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
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
the first available software version is ``dev-23a`` (starting with ``dev-`` to
indicate this was a development prototype).
indicate this was a development prototype).