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Merge pull request #19463 from easybuilders/4.9.x
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release EasyBuild v4.9.0
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boegel committed Dec 30, 2023
2 parents 92a2453 + 1c1fb00 commit bdcc586
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91 changes: 90 additions & 1 deletion RELEASE_NOTES
Expand Up @@ -3,10 +3,99 @@ For more detailed information, please see the git log.

These release notes can also be consulted at https://docs.easybuild.io/en/latest/Release_notes.html.

The latest version of easybuild-easyconfig provides 18,407 easyconfig files, for 3,292 different software packages,
The latest version of easybuild-easyconfig provides 18,752 easyconfig files, for 3,369 different software packages,
incl. 40 different (compiler) toolchains.


v4.9.0 (30 December 2023)
-------------------------

feature release

- added easyconfigs for foss/2023b (#19449) and intel/2023b (#19450) common toolchains
- added example easyconfig files for 77 new software packages:
- AICSImageIO (#19315), ANTIC (#19203), BiasAdjustCXX (#19341), BOPTEST (#19295), BRiAl (#19208), castor (#19176),
CellBender (#19296), cliquer (#19210, #19323), CPMD (#19387), cppyy (#19204), CUDD (#19208), datalad (#18675),
Demystify (#17990), dftd4 (#19223), dialog (#17696), DIA-NN (#19454), dynesty (#19091), ebGSEA (#19447),
ECL (#19211), eclib (#19209), epct (#19298), EUKulele (#19217), FACE (#14840), fastml (#19357), forbear (#14840),
fplll (#19371), fpylll (#19371), ftfy (#19353), Gdspy (#19458), GFF3-toolkit (#19071), giac (#19323), GMP-ECM (#19323),
HepMC (#19139), hic-straw (#19309), HPCC (#18892), iced (#19309), IML (#19201), iperf (#19259), jedi (#19269),
jedi-language-server (#19269), jupyter-rsession-proxy (#19311), lcalc (#19329), libaed2 (#14840),
LoopTools (#19397), m4ri (#19208), m4rie (#19208), MDI (#19417), mdust (#19106), MitoHiFi (#19263), MPFI (#19323),
multicharge (#19221), OMERO.insight (#19337), OMERO.py (#19338), PFFT (#19255), primecount (#19370),
primecountpy (#19370), PyAV (#19359), pycubescd (#19302), pylipid (#19428), PySINDy (#19306),
pythermalcomfort (#19285), PyTorchVideo (#19359), R-bundle-CRAN (#19170), Restrander (#19232), scikit-lego (#19064),
scrublet (#19215), SEACells (#18724), simanneal (#19347), Simstrat (#14840), solo (#19216), SPEI (#19441),
SUPPA (#19181, #19275), SYMMETRICA (#19328), Triton (#19381), vaeda (#19214), VSCode (#19418), waLBerla (#18932)
- added additional easyconfigs for various supported software packages, including:
- ANTs 2.5.0, Arriba 2.4.0, Arrow 14.0.1, at-spi2-core 2.50.0, Autoconf-archive 2023.02.20, awscli 2.15.2,
Blender 3.6.5 + 4.0.1, Boost 1.83.0, boto3 1.28.70, Bracken 2.9, BUStools 0.43.1, cairo 1.18.0, cairomm 1.16.2,
CASTEP 23.1, cddlib 0.94m, cdo-bindings 1.6.0, CellRanger 7.2.0, CoCoALib 0.99818, COMSOL 6.2.0.290, Coreutils 9.1,
cryptography 41.0.5, CubeLib 4.8.2, CubeWriter 4.8.2, CUDA 12.3.0, CVXPY 1.3.0, cysignals 1.11.2, DBus 1.15.8,
dftd4 3.4.0, E-ANTIC 1.3.0, elfutils 0.190, f90wrap 0.2.11, FastQC 0.12.1, Ferret 7.6.0, FFLAS-FFPACK 2.5.0,
ffnvcodec 12.1.14.0, FPM 1.15.1, FriBidi 1.0.13, gap 4.12.2, git-lfs 3.4.0, GitPython 3.1.40, Givaro 4.2.0,
GLib 2.78.1, glog 0.6.0, GObject-Introspection 1.78.1, gperftools 2.13, GPyTorch 1.10, GROMACS 2023.3,
HarfBuzz 8.2.2, HiC-Pro 3.1.0, hifiasm 0.19.7, hypothesis 6.90.0, ICU 74.1, imageio 2.33.1, imkl 2024.0.0,
impi 2021.11.0, intel-compilers 2024.0.0, IPython 8.17.2, ITK 5.3.0, Kent_tools 457, KyotoCabinet 1.2.80,
LHAPDF 6.5.4, libfdf 0.5.0, libjxl 0.8.2, LinBox 1.7.0, lrslib 7.2, lxml 4.9.3, magma 2.7.2, maturin 1.3.1,
MEME 5.5.4, meson-python 0.15.0, Miniconda3 23.9.0, Mmg 5.7.2, Molden 7.3, mrcfile 1.4.3, nanoflann 1.5.0,
nauty 2.8.6, Nextflow 23.10.0, nodejs 20.9.0, Normaliz 3.10.1, NSS 3.94, NWChem 7.2.2, Oases 20180312, Pango 1.51.0,
Parallel-Hashmap 1.36, parameterized 0.9.0, phonopy 2.20.0, pigz 2.8, pmt 1.2.0, poetry 1.6.1, PostgreSQL 16.1,
pplpy 0.8.9, PyCairo 1.25.1, pypmt 1.2.0, PyQt5 5.15.7, pytest 7.4.2, pytest-xdist 3.3.1,
Python-bundle-PyPI 2023.10, PyTorch 2.1.2, R 4.3.2, RASPA2 2.0.47, SBCL 2.3.11, SCENIC 1.3.0, scikit-image 0.22.0,
SciPy-bundle 2023.11, SDL2 2.28.5, setuptools-rust 1.8.0, Seurat 4.4.0, SimpleITK 2.3.1, Singular 4.3.2p10,
Spark 3.5.0, STAR 2.7.11a, STAR-CCM+ 2310, strace 6.6, SuiteSparse 7.1.0, tbb 2021.11.0, TOML-Fortran 0.4.1,
TRAVIS-Analyzer 220729, UCX-CUDA 1.15.0, VirSorter 1.0.6, virtualenv 20.24.6, VSEARCH 2.25.0, VTK 9.3.0,
wandb 0.16.1, XGBoost 2.0.2, xprop 1.2.6, xtb 6.6.1, Xvfb 21.1.9, xxd 9.0.2112
- minor enhancements, including:
- add sanity check commands for recent GDB versions (#19102)
- add aarch64 and ppc64le checksums to NVHPC 23.7 (#19249)
- allow Python version of Z3 to be used as a dependency (#19354)
- various bug fixes, including:
- use `CargoPythonBundle` generic easyblock for timm to install required Rust packages in a controlled way (#18332)
- add alternate checksum for OpenImageIO v2.4.14.0 (#19090)
- only set flag `--enable-asmjit` for PLUMED when installing on `x86_64` (#19110)
- ensure right Python version is used in DP3, WSClean and dependencies by specifying `-DPython3_EXECUTABLE` CMake option (#19119)
- add patch to work around potential crash in PyTorch 1.13.1 caused by GCC 12 compiler bug (#19133)
- add patch to fix detection of newer Intel CPUs in OpenBLAS 0.3.20 through 0.3.23 (#19141)
- remove outdated `--disable-docs` configure option from FriBidi-1.0.12 (#19147)
- add libiconv dependency to gettext 0.22 (#19155)
- fix OpenBLAS 0.3.20+ on newer Intel CPUs (#19159)
- only use ScaFaCos as dependency for LAMMPS 23Jun2022 on `x86_64` (#19164)
- add patch to fix regression in GCC 12.x on AVX512 systems (#19180)
- add pkgconf build dependency to libGLU (#19186)
- sidestep some build issues with CUDA-Samples 12.1 (#19189)
- make Pillow easyconfigs aware of sysroot template (#19226, #19267)
- fix possible error/crash in NCCL on x86 due to cpuid (#19231)
- reduce timestep to fix sanity check commands in LAMMPS 23Jun2022 (#19246)
- add patch for GCC 12.x to fix miscompiling C++ code causing double-free in case of exceptions (#19253)
- replace format tag with explicit extension name in Optuna v3.0.3 (#19256)
- enhance easyconfigs for gnuplot 5.4.x to make sure that Lua dependency is always used (#19261)
- patch setup.py for grpcio extension in TensorFlow 2.13.0 easyconfigs to take into account alternate sysroot (#19268)
- avoid indirect dependency on old CMake version built with GCCcore/10.2.0 via Catch2 build dependency using system toolchain in recent pybind11 easyconfigs (#19270)
- use existing patch in pybind11 2.6.2 and 2.7.1 to fix failing test due to extra whitespace (#19279)
- change toolchain in `json-fortran` easyconfigs to `GCC`, since it includes Fortran modules (#19283)
- remove Unicode character in description of SMRT-Link easyconfigs (#19312)
- don't use `%(namelower)s` template in extension name in IPython v8.14.0 easyconfig (#19330)
- add patch to fix `[cz]asums` in OpenBLAS 0.3.24 (#19331)
- fix failing tokenizers with `CargoPythonPackage` easyblock (#19333)
- define `$GTKDOCIZE` as '`echo`' before generating configure script for new HarfBuzz versions (#19339)
- fix PAPI test step hanging on some systems (#19372)
- compile LERC test binary in `postinstallcmds` to fix sanity check error when RPATH linking is enabled (#19386)
- use `GCC` toolchain in `kim-api`, since it includes Fortran modules (#19399, #19401, #19402, #19403, #19404, #19405)
- fix wrong handling of floats in z3-solver (#19414)
- Fix numpy build on Sapphire Rapids CPUs in SciPy-bundle-2023.07-gfbf-2023a (#19419, #19425)
- allow ITK legacy code and Python wrappers in ITK v5.2.1 (#19431)
- link to xxHash library provided via EasyBuild in python-xxhash v3.2.0 (#19432)
- include MPFR 4.1.0 patch in MPFR 4.2.0 easyconfigs to fix failing tsprintf test with glibc >= 2.37 (#19438)
- skip `Test::Sys::Info` test that expects `/etc/fstab` in Perl-bundle-CPAN (#19440)
- exclude `cdp*` CUDA samples that fail to build on aarch64 in CUDA-Samples v12.1 (#19451)
- other changes:
- let SuiteSparse easyblock set `CMAKE_OPTIONS` for SuiteSparse v7.1.0 (#19177)
- add versionsuffix `-param` to easyconfig for ReaxFF 2.0 (#19307)
- use `LooseVersion` from `easybuild.tools` (#19376)


v4.8.2 (29 October 2023)
------------------------

Expand Down
30 changes: 30 additions & 0 deletions easybuild/easyconfigs/0/4ti2/4ti2-1.6.9-GCC-11.3.0.eb
@@ -0,0 +1,30 @@
easyblock = 'ConfigureMake'

name = '4ti2'
version = '1.6.9'

homepage = 'https://4ti2.github.io/'
description = """A software package for algebraic, geometric and combinatorial problems on linear spaces"""

toolchain = {'name': 'GCC', 'version': '11.3.0'}

github_account = '4ti2'
source_urls = [GITHUB_SOURCE]
sources = ['Release_%s.tar.gz' % '_'.join(version.split('.'))]
checksums = ['7b1015718102d8cd4dc2de64f69094fdba0bc69a1878ada5960979b171ff89e4']

dependencies = [
('GMP', '6.2.1'),
('GLPK', '5.0'),
]

builddependencies = [('Autotools', '20220317')]

preconfigopts = './autogen.sh && '

sanity_check_paths = {
'files': ['bin/%s' % x for x in ['4ti2gmp', '4ti2int32', '4ti2int64']],
'dirs': ['include/4ti2', 'lib', 'share/4ti2']
}

moduleclass = 'math'
@@ -0,0 +1,64 @@
easyblock = 'PythonBundle'

name = 'AICSImageIO'
version = '4.14.0'

homepage = 'https://github.com/AllenCellModeling/aicsimageio'
description = """Image Reading, Metadata Conversion, and Image Writing for Microscopy Images in Pure Python"""

toolchain = {'name': 'foss', 'version': '2022a'}

dependencies = [
('Python', '3.10.4'),
('dask', '2022.10.0'),
('imagecodecs', '2022.9.26'),
('lxml', '4.9.1'),
('SciPy-bundle', '2022.05'),
('PyYAML', '6.0'),
('wrapt', '1.15.0'),
('xarray', '2022.6.0'),
('zarr', '2.13.3'),
('aiohttp', '3.8.3'),
('scikit-image', '0.19.3'),
('pydantic', '1.10.4'),
]

sanity_pip_check = True
use_pip = True

exts_list = [
('pydantic_compat', '0.1.2', {
'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
'checksums': ['37a4df48565a35aedc947f0fde5edbdff270a30836d995923287292bb59d5677'],
}),
('xsdata', '23.8', {
'checksums': ['55f03d4c88236f047266affe550ba0dd19476adfce6a01f3e0aefac7c8078e56'],
}),
('ome_types', '0.4.3', {
'source_tmpl': '%(name)s-%(version)s-py3-none-any.whl',
'checksums': ['3d97ce595d0f2f9c37dce3dd359fb30c7dbcad8c8c806604c40f18f99be8c1b2'],
}),
# Overwrites installed version because aicsimageio 4.14.0 has requirement fsspec<2023.9.0,>=2022.8.0
('fsspec', '2023.6.0', {
'checksums': ['d0b2f935446169753e7a5c5c55681c54ea91996cc67be93c39a154fb3a2742af'],
}),
('ome-zarr', '0.8.3', {
'checksums': ['e98762e6a3cc82e8f6ef50c938e23fc579498d94d1991f3476ccf9726209997b'],
}),
('resource_backed_dask_array', '0.1.0', {
'checksums': ['8fabcccf5c7e29059b5badd6786dd7675a258a203c58babf10077d9c90ada54f'],
}),
('elementpath', '4.1.5', {
'checksums': ['c2d6dc524b29ef751ecfc416b0627668119d8812441c555d7471da41d4bacb8d'],
}),
('xmlschema', '2.5.0', {
'checksums': ['276a03e0fd3c94c148d528bff4d9482f9b99bf8c7b4056a2e8e703d28149d454'],
}),
('%(namelower)s', version, {
'checksums': ['0f6684587b1d833ce5b10f3e81314e2a89269cd94bd09747fcd6460f3119855c'],
}),
]

sanity_check_commands = ["python -c 'from aicsimageio.writers import OmeTiffWriter'"]

moduleclass = 'lib'
41 changes: 41 additions & 0 deletions easybuild/easyconfigs/a/ALL/ALL-0.9.2-foss-2023a.eb
@@ -0,0 +1,41 @@
easyblock = 'CMakeMake'

name = 'ALL'
version = '0.9.2'

homepage = 'https://gitlab.jsc.fz-juelich.de/SLMS/loadbalancing'
description = """A Load Balancing Library (ALL) aims to provide an easy way to include dynamic
domain-based load balancing into particle based simulation codes. The library
is developed in the Simulation Laboratory Molecular Systems of the Jülich
Supercomputing Centre at Forschungszentrum Jülich."""

toolchain = {'name': 'foss', 'version': '2023a'}
toolchainopts = {'usempi': True}

source_urls = ["https://gitlab.jsc.fz-juelich.de/SLMS/loadbalancing/-/archive/v%(version)s/"]
sources = ['loadbalancing-v%(version)s.tar.gz']
checksums = ['2b4ef52c604c3c0c467712d0912a33c82177610b67edc14df1e034779c6ddb71']

builddependencies = [
('CMake', '3.26.3'),
('Boost', '1.82.0'), # only needed for tests
]

dependencies = [
('VTK', '9.3.0'),
]

configopts = '-DCM_ALL_FORTRAN=ON -DCM_ALL_USE_F08=ON -DCM_ALL_VORONOI=ON -DCM_ALL_VTK_OUTPUT=ON '
configopts += '-DCM_ALL_TESTS=ON -DCM_ALL_AUTO_DOC=OFF -DVTK_DIR=$EBROOTVTK '

runtest = 'test'

sanity_check_paths = {
'files': [
'include/ALL.hpp', 'include/ALL_Voronoi.hpp', 'lib/all_module.mod',
'lib/libALL.a', 'lib/libALL_fortran.a'
],
'dirs': ['lib/cmake'],
}

moduleclass = 'lib'
29 changes: 29 additions & 0 deletions easybuild/easyconfigs/a/ANTIC/ANTIC-0.2.5-gfbf-2022a.eb
@@ -0,0 +1,29 @@
easyblock = 'ConfigureMake'

name = 'ANTIC'
version = '0.2.5'

homepage = 'https://github.com/flintlib/antic'
description = "Antic is an algebraic number theory library."

toolchain = {'name': 'gfbf', 'version': '2022a'}
toolchainopts = {'pic': True}

github_account = 'flintlib'
source_urls = [GITHUB_SOURCE]
sources = ['v%(version)s.tar.gz']
checksums = ['7b236b6226d5730cf66d492f1562c34d4dcf1bdc8775fec2330f560332ab05c1']

dependencies = [('FLINT', '2.9.0')]

configopts = "--with-gmp=$EBROOTGMP --with-mpfr=$EBROOTMPFR --with-flint=$EBROOTFLINT "

runtest = 'check'

sanity_check_paths = {
'files': ['lib/libantic.%s' % e for e in ['a', SHLIB_EXT]] +
['include/antic/%s.h' % h for h in ['nf', 'nf_elem', 'qfb']],
'dirs': [],
}

moduleclass = 'math'
37 changes: 37 additions & 0 deletions easybuild/easyconfigs/a/ANTs/ANTs-2.5.0-foss-2022b.eb
@@ -0,0 +1,37 @@
easyblock = 'CMakeMake'

name = 'ANTs'
version = '2.5.0'

homepage = 'https://stnava.github.io/ANTs/'
description = """ANTs extracts information from complex datasets that include imaging. ANTs is useful for managing,
interpreting and visualizing multidimensional data."""

toolchain = {'name': 'foss', 'version': '2022b'}
toolchainopts = {'pic': True}

source_urls = ['https://github.com/ANTsX/ANTs/archive/']
sources = ['v%(version)s.tar.gz']
checksums = ['326efda09608a19752e802acc46ed808a4fdb62765f11a4f26402a5aa8bc70ac']

builddependencies = [('CMake', '3.24.3')]

dependencies = [
('Python', '3.10.8'),
('VTK', '9.2.6'),
]

configopts = '-DBUILD_SHARED_LIBS=ON -DBUILD_TESTING=OFF '
configopts += '-DUSE_VTK=ON -DUSE_SYSTEM_VTK=ON '
configopts += '-DSuperBuild_ANTS_USE_GIT_PROTOCOL=OFF'

preinstallopts = "cd ANTS-build && "

sanity_check_paths = {
'files': ['bin/ANTS', 'bin/antsBrainExtraction.sh'],
'dirs': ['lib'],
}

modextravars = {'ANTSPATH': '%(installdir)s/bin'}

moduleclass = 'data'
Expand Up @@ -32,6 +32,11 @@ dependencies = [
('libxml2', '2.9.13'),
]

# Without this, the wrong (system) python is picked up by cmake
# in cases where the system python is newer than the one used in these EasyConfigs
# See PR # 19119
configopts = '-DPython3_EXECUTABLE=$EBROOTPYTHON/bin/python '

sanity_check_paths = {
'files': ['include/aoflagger.h', 'bin/aoflagger'],
'dirs': ['bin'],
Expand Down
39 changes: 39 additions & 0 deletions easybuild/easyconfigs/a/ATK/ATK-2.38.0-GCCcore-13.2.0.eb
@@ -0,0 +1,39 @@
easyblock = 'MesonNinja'

name = 'ATK'
version = '2.38.0'

homepage = 'https://developer.gnome.org/atk/'
description = """
ATK provides the set of accessibility interfaces that are implemented by other
toolkits and applications. Using the ATK interfaces, accessibility tools have
full access to view and control running applications.
"""

toolchain = {'name': 'GCCcore', 'version': '13.2.0'}

source_urls = [FTPGNOME_SOURCE]
sources = [SOURCELOWER_TAR_XZ]
checksums = ['ac4de2a4ef4bd5665052952fe169657e65e895c5057dffb3c2a810f6191a0c36']

builddependencies = [
('binutils', '2.40'),
('Meson', '1.2.3'),
('Ninja', '1.11.1'),
('pkgconf', '2.0.3'),
('GObject-Introspection', '1.78.1'),
]

dependencies = [
('GLib', '2.78.1'),
]

configopts = "--buildtype=release --default-library=both "
configopts += "-Dintrospection=true "

sanity_check_paths = {
'files': ['lib/libatk-1.0.%s' % SHLIB_EXT],
'dirs': [],
}

moduleclass = 'vis'

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