easybuilders/easybuild easybuild-v4.6.0

EasyBuild v4.6.0

on GitHub

EasyBuild v4.6.0 is primarily a feature release, but it also includes various minor bug fixes, enhancements, and updates.

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 (***))

• add support for OneAPI compilers using toolchain option 'oneapi';

• add support for setting environment variables via 'pushenv' with modextravars;

• fall back to sequential extension install if parallel install is not implemented;

• one new software-specific custom easyblock for STAR-CCM+;

• updates and enhancements for various software-specific easyblocks: FFTW, Libint, OpenSSL, Siesta, TensorFlow, WPS;

• add support for allowing some PyTorch tests to fail + print warning if one or more tests fail;

• easyconfigs for foss/2022a and intel/2022a common toolchains (see also here);

• (***) additional extensions for R v4.2.0 (see --skip);

• (***) add patch for GCCcore 11.3.0 to support using -fuse-ld=mold;

Prominent bug fixes & changes

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

• tweak 'eb' wrapper script to correctly handle errors when python command being considered fails to run;

• tweak is_patch_for function to make it more robust;

• tweak apply_patch function to not create .orig files (by default) when applying patch files;

• make sure that CMakeMakeCp generic easyblock uses correct build dir;

• make VEP easyblock compatible with --sanity-check-only;

• only load temporary module file during sanity check for pybind11 for stand-alone installations, so it can be installed as extension;

• switch to Rust 1.60.0 build dependency for bamtofastq, since build fails with Rust 1.52.1;

• (***) avoid that pygmo v2.18.0 installs stuff in Python installation directory + add custom sanity check paths to pygmo easyconfigs;

• (***) correct configopts in deal.II v9.1.1 easyconfig;

Supported software

Support for installing 24 new software packages has been added, including (but not limited to):

• fio
• G-PhoCS
• Gibbs2
• Minipolish
• NetPyNE
• SISSO
• sklearn-pandas
• SWIPE
• topaz
• uncertainty-calibration

This brings the total number of supported software packages to 2,736 (excluding extensions)!
An up-to-date list of supported software is available here.

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

• AlphaFold 2.2.2
• Arrow 8.0.0
• CellRanger 7.0.0
• deal.II 9.3.3
• FSL 6.0.5.1
• GDAL 3.5.0
• geopandas 0.11.0
• GEOS 3.10.3
• h5py 3.7.0
• HDF5 1.13.1
• ImageMagick 7.1.0-37
• jemalloc 5.3.0
• Leptonica 1.82.0
• libRmath 4.2.0
• libxc 5.2.3
• MaSuRCA 4.0.9
• mold 1.3.0
• netCDF 4.9.0
• NEURON 7.8.2
• NLopt 2.7.1
• nvtop 2.0.2
• PLUMED 2.8.0,
• PRISMS-PF 2.2
• PROJ 9.0.0
• PyTorch 1.11.0
• Qt5 5.15.5
• QuantumESPRESSO 7.1
• R 4.2.1
• Ray-project 1.13.0
• ReFrame 3.11.2
• SpectrA 1.0.1
• TensorFlow 2.7.1
• UCX-CUDA 1.12.1
• WPS 3.9.1

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

• 17 merged pull requests for EasyBuild framework
• 17 merged pull requests for easyblocks
• 149 merged pull requests for easyconfigs

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

To upgrade to EasyBuild v4.6.0, there are several options.
Two particularly easy options include:

• eb --install-latest-eb-release

• eb --from-pr 15832 # use easyconfig from PR #15832