What's new in the LUMI software stack

Release 20240412

singularity-bindings EasyConfig to be used while 23.09 is the system default version of the HPE Cray Programming Environment, and improved documentation for this module.
lumi-training-tools EasyConfig to install software used in the course notes and exercises of the Amsterdam course given by LUST in May 2024.

A new PyTorch container
Much extended documentation for the PyTorch container and rocm container
The proot command is now included in systools/23.09 available in LUMI/23.09 and CrayEnv. This is useful for using so-called "unprivileged proot builds" in SingularityCE.

rocm/5.4.6 module in CrayEnv and LUMI/23.09 partition/G as we notice too much problems with rocm/5.6.1 on the current driver version. ROCm 5.4.x is the last supported ROCm version on the driver that we have, but that does not mean that 5.4.x will always work correctly with the HPE Cray PE as that one is mostly tested with ROCm 5.2 on the current OS version of LUMI and ROCm 5.5 on SUSE 15 SP5.
EasyBuild module for LUMI/23.09 now also loads EasyBuild-tools with extra tools that might be needed for some EasyConfigs.
JAX: Containers made available through EasyBuild-generated modules
Improved documentation for the PyTorch containers, and initial steps to offer containers that support a Python virtual environment for adding packages out-of-the-box.
Quantum ESPRESSO, GROMACS 2024.1 and NAMD 2.14: EasyConfigs for LUMI/23.09. An initial effort to compile NAMD 3.0b6 with GPU support is also included. Due to the beta nature of this package, problems are to be expected.
New EasyConfig for a GPU-enabled PETSc with the Cray toolchain

VASP: VASP 6.4.2 for cpeGNU/23.09.
Fixes for the binding issues in the rocm containers
New documentation feature: We can now add some documentation to individual EasyConfigs to make it more clear which EasyConfig offers what features. See, e.g., PyTorch.

SCOTCH 7 for cpeCray
Updated documentation for HyperQueue, GROMACS, CP2K
New PyTorch 2.2.0 container with flash-attention and new snapshots of the other containers.

Improved search in the LUMI Software Library, though for performance reasons we've chosen not to search the EasyConfigs themselves too.
Some software brought to 23.09, such as R, GDAL, GEOS and dependencies
KaHIP
AdaptiveCpp
Boost for cpeCray/23.09.

Note that a workaround was needed for Boost to avoid a linker problem. See the technical documentation on the Boost page to find out what we did if you also run into link problems.

rocm/5.6.1 and amd/5.6.1 modules installed in CrayEnv and LUMI/23.09 partition/G.
Updated user-installable recipes for Java, including Java/21.
User-installable recipe for the UNICORE UFTP client.
User-installable recipe for the installation of SIESTA (CPU version)

GROMACS with hipSYCL and dependencies, including a version with heFFT.
nvtop
Extra user-installable version of SCOTCH (64-bit integers)
Update of the aws-ofi-rccl plugin
Fix for ELPA
Improved Open MPI with OSU micro-benchmarks as test code and user-installable adapted versions of lumi-CPEtools for checking task and thread distribution and pinning.

Initial release of the LUMI/23.09 central software stack, including a first selection of user-installable build recipes
Initial support for creating modules that ease working with containers provided on LUMI.
New version of the cotainr module
Bug fix for the lumi-ldap-projectinfo command.