Dear EasyBuilders,
It's my pleasure to announce the release of EasyBuild v4.5.0 [1].
Don't be distracted announcements about Zettascale supercomputers by
2027, companies-that-shall-not-be-named renaming themselves to something
that will only lead to confusion if you're Googling it, or conflicting
messages regarding whether-or-not the LINPACK benchmark that is used to
compose the Top500 list of supercomputers is still relevant or not (it
is, or it isn't, depends who you ask and what your goal is)...
This is the best EasyBuild release ever, and we don't say this lightly
(as you know).
It's so good that we simply couldn't get away with not bumping the minor
version this time, go figure!
The executive summary for this release:
- colorful progress bars using Rich;
- (experimental) support for installing (R) extensions in parallel;
- 2021b common toolchains;
- deprecating of oldest toolchains;
- significantly better performance for TensorFlow;
- over 2,500 supported software packages (excl. extensions)!
EasyBuild v4.5.0 is primarily a feature release, but it also includes
various minor bug fixes and updates.
Highlights for this release are listed below. More details are available
in the release notes [2] which includes links to the respective pull
requests for more detailed information.
(this information is also available at
https://github.com/easybuilders/easybuild/releases/tag/easybuild-v4.5.0)
## Highlighted enhancements
[enhancements that (may) warrant updating existing installations are
marked with (***)]
- support for showing progress bars when installing easyconfigs;
* enabled by default if the Rich Python package
(https://pypi.org/project/rich) is installed;
* see https://docs.easybuild.io/en/latest/Progress_bars.html for more
information;
- add initial/experimental support for installing extensions in parallel;
* currently only supported for R extensions;
* see
https://docs.easybuild.io/en/latest/Installing_extensions_in_parallel.html
for more information;
- add support for checking required/optional EasyBuild dependencies via
"eb --check-eb-deps";
- add support for --insecure-download configuration option;
- one new software-specific custom easyblock for imkl-FFTW;
- enhance GCC easyblock to add support for AMD GPU offloading;
- enhance FlexiBLAS easyblock to support building with Intel MKL (imkl)
as backend;
- enhance imkl easyblock to add support for installing with NVHPC;
- (***) detect problem with compiling CPU detection code in configure
output in GROMACS easyblock;
* only relevant for specific GROMACS versions that were installed
using CMake 3.15.3;
- easyconfigs for foss/2021b and intel/2021b common toolchains;
* see also
https://docs.easybuild.io/en/latest/Common-toolchains.html#overview-of-common-toolchains;
## Prominent bug fixes & changes
[bug fixes or changes that (may) warrant reinstalling easyconfigs are
marked with (***)]
- deprecate old toolchain versions (pre-2019a common toolchains);
* see also
https://docs.easybuild.io/en/latest/Deprecated-easyconfigs.html#deprecated-toolchains;
- refactor EasyBlock to decouple collecting of information on extension
source/patch files from downloading them;
- change copy_file function to raise an error when trying to copy
non-existing file;
- fix library paths to add to $LDFLAGS for intel-compilers toolchain
component;
- restore RPATH wrappers for OpenMPI sanity check;
- (***) don’t use --config=mkl configuration option when installing
TensorFlow 2.4+;
* this fixes some performance related issues for TensorFlow
installations, see release notes for more details;
- (***) in-place updates for components of foss/2021b and intel/2021b
common toolchains;
* see release notes for more details;
- (***) add patch to fix PMIx detection in OpenMPI v4.0.3, v4.0.5, v4.1.0;
- (***) add patch for GROMACS 2019.3 easyconfigs using CMake 3.15.3 to
fix CPU detection;
## Supported software
Support for installing 39 new software packages has been added,
including (but not limited to):
ARTS
bashplotlib
CIRI-long
ESL-Bundle
FreeTDS
imkl-FFTW
libSBML
longread_umi
MixMHC2pred
OpenSceneGraph
pycoQC
radeontop
RInChI
scGeneFit
TOML-Fortran
vawk
VMTK
=> This brings the total number of supported software packages to
2,506 (excluding extensions)!
An up-to-date list of supported software is available at [4].
Various software updates have been added, including (but not limited to):
AlphaFold 2.0.1
artic-ncov2019 2021.06.24
BerkeleyGW 3.0.1
CP2K 8.2
CUDA 11.4.2
Dalton 2020.0
ELSI 2.7.1
FFTW 3.3.10
jax 0.2.20
ibxc 5.1.6
MEME 5.4.1
OpenBLAS 0.3.18
OSU-Micro-Benchmarks 5.8
PyTorch-Geometric 2.0.1
Qiskit 0.31.0
QuantumESPRESSO 6.8
RDKit 2021.03.4
SAMtools 1.13
SciPy-bundle 2021.10
UCX + UCX-CUDA 1.11.2
Z3 4.8.12
These changes result from various contributions, made by 30 different
contributors:
* 40 merged pull requests for EasyBuild framework
* 33 merged pull requests for easyblocks
* 225 merged pull requests for easyconfigs
Thanks to everyone who contributed to this release in one way or another!
To upgrade to EasyBuild v4.5.0, there are several options [5].
Two particularly easy options include:
* eb --install-latest-eb-release
* eb --from-pr 14248 # use easyconfig from PR #14248 [6]
Enjoy!
regards,
Kenneth & Miguel
[1] https://pypi.org/project/easybuild/4.5.0
[2]
https://docs.easybuild.io/en/latest/Release_notes.html#easybuild-v4-5-0-october-29th-2021
[3]
https://docs.easybuild.io/en/latest/Partial_installations.html#installing-additional-extensions-using-k-skip
[4]
https://docs.easybuild.io/en/latest/version-specific/Supported_software.html
[5]
https://docs.easybuild.io/en/latest/Installation.html#updating-an-existing-easybuild-installation
[6] https://github.com/easybuilders/easybuild-easyconfigs/pull/14248
