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MPSD Computational Science
mpsd-software-manager
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7e41b639
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7e41b639
authored
1 year ago
by
Hans Fangohr
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first draft of README
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@@ -67,41 +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).
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