easybuilders/easybuild easybuild-v4.6.2

EasyBuild v4.6.2

on GitHub

EasyBuild v4.6.2 is primarily a bugfix and update release, but it also includes various minor enhancements.

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

Highlighted enhancements

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

• enable running of LAPACK tests for recent OpenBLAS easyconfigs;

• 2 new software-specific easyblocks: CUDA compatibility libraries (CUDAcompat) + mamba;

• updates and enhancements for various software-specific easyblocks: OpenFOAM, ESMF, netCDF, numexpr;

• enhance EasyBuildMeta easyblock: auto-enable installing with pip;

Prominent bug fixes & changes

(bug fixes or changes that (may) warrant reinstalling easyconfigs are marked with (***))

• (***) add patch to GCC 11.x + 12.x to fix vectorizer bug;

• (***) add patch to fix failing LAPACK tests due to use of -ftree-vectorize;

• correctly count the number of failing tests (not failing test suites) in PyTorch builds;

• (***) add patches to fix incompatibilites between ASE and other packages in 2022a toolchain;

• (***) fix execution permissions for bin/ngm* for NextGenMap v0.5.5;

• (***) add bzip2 and libxml2 as dependencies for netCDF 4.9.0;

• (***) add patch to detect available cores and remove unneeded deps for Unicycler 0.5.0;

• make --inject-checksums inject dictionary value for checksums which maps filename to SHA256 checksum;

• fix trying to generate RPATH wrappers for Clang;

• update easyconfigs to use SYSTEM template constant instead of True in dependencies;

Supported software

New version of intel toolchain: intel/2022.09

Support for installing 25 new software packages has been added, including (but not limited to):

• AMAPVox
• buildingspy
• CDBtools
• f90wrap
• Miller
• NVSHMEM
• paladin
• PyMOL
• python-irodsclient
• ruffus
• TELEMAC-MASCARET
• x13as

This brings the total number of supported software packages to 2,798 (excluding extensions)!
An up-to-date list of supported software is available here.

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

• ASE 3.22.1
• biogeme 3.2.10
• Delly 1.1.5
• ESMF 8.3.0
• FDS 6.7.9
• Go 1.18.3
• GPAW 22.8.0
• IPython 8.5.0
• Julia 1.8.2
• LIBSVM 3.30
• netcdf4-python 1.6.1
• Nipype 1.8.5,
• OpenCV 4.6.0
• OpenMM 7.7.0
• Perl 5.36.0
• PyTorch 1.12.0
• PyTorch-Lightning 1.7.7
• RDFlib 6.2.0
• SAMtools 1.16.1
• scikit-learn 1.1.2
• Score-P 7.1
• SuiteSparse 5.13.0
• SUNDIALS 6.3.0
• sympy 1.11.1
• torchvision 0.13.1
• TRIQS 3.1.1
• UCX 1.13.1
• VEP 107
• Wayland 1.21.0
• wxWidgets 3.2.1

These changes result from various contributions, made by 24 different contributors:

• 17 merged pull requests for EasyBuild framework
• 20 merged pull requests for easyblocks
• 159 merged pull requests for easyconfigs

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

To upgrade to EasyBuild v4.6.2, there are several options.
Two particularly easy options include:

• eb --install-latest-eb-release

• eb --from-pr 16465 # use easyconfig from PR #16465