easybuilders/easybuild easybuild-v5.3.0

EasyBuild v5.3.0

on GitHub

EasyBuild v5.3.0 is primarily a feature release which comes with several significant enhancements, but it also includes various minor bug fixes and support for new software (versions).

Highlights for this release are listed below.

More details are available in the detailed release notes which includes links to the respective pull requests for more detailed information.

Highlighted enhancements & updates

(enhancements or updates that (may) warrant updating existing installations are marked with (***))

• make EasyBuild plugin-able through entrypoints, see also https://docs.easybuild.io/entrypoints;

• add --fetch-all command line parameter;

• add support for ROCm-based toolchains (rocm-compilers, rompi, rfbf, rfoss);

• add (experimental) support for installing with bwrap (see --bwrap and --bwrap-installpath);

• add rich colors to print_msg;

• add generic ROCmComponent easyblock to build & install ROCm components;

• add one software-specific easyblock, for Sentaurus;

• include /usr/local Python package directory for system-level Python package installations;

• enhance PythonPackage and PythonBundle to verify Python package names and versions with pip list with sanity_check_pip_list parameter (only enabled by default when using --upload-test-report);

• add easyconfigs for update of (common) toolchains: foss/2026.1, intel/2026.1, lfoss/2026.1;

• enable Wayland support in Qt6 6.9.3;

• also build serial library in recent easyconfigs for Wannier90 3.1.0;

Prominent bug fixes & changes

(bug fixes or changes that (may) warrant re-installing easyconfigs are marked with (***))

• (***) switch native flag from -march=native to -mcpu=native for LLVM compilers on Arm 64-bit (aarch64);

• be more careful when parsing output produced by rocm-smi command;

• hide output of module commands in log file by default, and add --debug-module-cmds option to opt-in to keeping them;

• (***) add (post-install) patch for libtool v2.5.4 to improve support for LLVM flang;

• add additional patches for PyTorch 2.9.1 to fix problems with the tests + exclude inductor/test_flex* tests;

• don't depend on ScaFaCos in LAMMPS easyconfigs when building on Arm + add patch to disable failing test on Arm due to bug in kim-api;

• remove PyTorch (and CUDA) dependency for CellRank 2.0.2, since they're not actually needed;

• use gompi/2023b toolchain instead of gompi/2024a for ORCA v6.1.1 w/ avx2, since it doesn't work correctly on top of OpenMPI 5.x;

• (***) fix reported version for kiwisolver 1.4.5 extension in matplotlib easyconfigs;

• (***) bump OpenBLAS to v0.3.32 as dependency for FlexiBLAS 3.5.0 w/ GCC 15.2.0;

• archive easyconfigs from 2021b generation;

Supported software

Support for installing 85 new software packages has been added, including (but not limited to):

• ADIOS2
• ArmComputeLibrary
• BamQuery
• DRAM
• fMRIPrep
• hwdata
• kraken-OCR
• LDhelmet
• LDpop
• libliftoff
• mycotools
• OpenLB
• OpenSim
• pyNVML
• qibo
• scikit-multimodallearn
• Sentaurus
• SPAM
• SPH-EXA
• STREAmS
• SymFPU
• TIDDIT
• verifyBamID
• Xwayland

This brings the total number of supported software packages to 2,993 (excluding extensions)!

This is a small decline compared to the previous EasyBuild release (v5.2.1), because a bunch of ancient easyconfigs (using a 2021b era toolchain) got archived.

Various software updates have been added, including (but not limited to):

• BEDOPS 2.4.42
• Cantera 3.2.0
• CPLEX 22.1.2
• CUDA 13.1.1 + 13.2.0
• DFT-D4 4.0.2
• DMTCP 4.1.0
• HF-Datasets 4.5.0
• libxc 7.0.0
• LLVM 21.1.8
• NCO 5.3.6
• Octave 11.1.0
• OrfM 1.4.0
• pydot 4.0.1
• QuantumESPRESSO 7.5 w/ NVHPC 25.3 + CUDA 12.8.0
• ReFrame 4.9.1
• scikit-bio 0.7.1.post1
• Seurat 5.4.0,
• SUNDIALS 7.6.0
• TurboVNC 3.3
• wandb 0.25.1

An up-to-date list of supported software is available here.

These changes result from various contributions, made by 32 different contributors:

• 33 merged pull requests for EasyBuild framework
• 34 merged pull requests for easyblocks
• 336 merged pull requests for easyconfigs

Thanks to everyone who contributed to this release in one way or another!

To upgrade to EasyBuild v5.3.0, there are several options.
Two particularly easy options include:

• eb --install-latest-eb-release

• eb --from-pr 25743 # use easyconfig from PR #25743