Developers documentation is available at development.rst.
Upcoming releases (for alpha testing)
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Upcoming release 24a (for alpha testing)
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Work has started to provide newer toolchains and compiler versions. For these, the structure and layout of the modules has been modified compared to what is described above (the changes are experimentally and may change in the future, feedback is very welcome).
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@@ -309,25 +309,29 @@ To use the new compilers on the HPC system run::
You get access (as of Dec 2023) to ``gcc/12.2.0`` (easybuild toolchain foss2022b), ``gcc/12.3.0`` (easybuild toolchain foss2023a), and ``gcc/13.2.0`` (also via the toolchain gcc13 as easybuild did not yet release a toolchain with any gcc13 that we could mimic).
When loading the toolchain metamodules (called ``toolchain/<easybuild version>|gcc<gcc version>``), you will load (ignoring internal dependencies)
When loading the toolchain metamodules (called ``toolchain/<easybuild version>|gcc<gcc major version>``), you will load (ignoring internal dependencies)
- gcc
- openpi
- openmpi
- fftw
- scalapack
- openblas
- scalapack
Several additional octopus dependencies have also been compiled with all gcc versions. They can be loaded individually, we currently do not provide any metamodule for octopus dependencies. Please report any problems or missing modules, or difficulties loading modules that can come with or without MPI support.
Each module sets an environment variable ``MPSD_<MODULE_NAME>_ROOT`` that can be used for configure.
Several additional octopus dependencies have also been compiled with all gcc
versions. They can be loaded individually, we currently do not provide any
metamodule for octopus dependencies. Please report any problems or missing
modules, or difficulties loading modules that can come with or without MPI
support.
Spack requires adding rpath in the linker options (``LDLIBRARY_PATH`` is not set [and should not be set]), more details are available at: https://computational-science.mpsd.mpg.de/docs/mpsd-hpc.html#setting-the-rpath-finding-libraries-at-runtime (also https://docs.mpcdf.mpg.de/faq/hpc_software.html#how-do-i-set-the-rpath ). The required syntax is ``-Wl,-rpath=/...``, e.g. for fftw in a Makefile::
Each module sets an environment variable ``MPSD_<MODULE_NAME>_ROOT`` that can be used for configure and therpath (see below).
LDFLAGS:= -lfftw3
LDFLAGS+=-Wl,-rpath=$(MPSD_FFTW_ROOT)/lib
Spack requires adding rpath in the linker options (``LDLIBRARY_PATH`` is not set
[and should not be set]), more details are available at:
Setting the flags for all loaded modules should work via:::
Setting the flags for all loaded modules should work via:::
export LDFLAGS=`echo ${LIBRARY_PATH:+:$LIBRARY_PATH} | sed -e 's/:/ -Wl,-rpath=/g'`
*Note* An intel toolchain may also show up in the list. It might however not be functional yet so expect that loading that module might fail.
*Note* An intel toolchain may at some point also show up in the list. It might however not be functional yet so expect that loading that module might fail.
