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Merge pull request #14829 from easybuilders/4.5.x
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release EasyBuild v4.5.2
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migueldiascosta committed Jan 24, 2022
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64 changes: 63 additions & 1 deletion RELEASE_NOTES
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Expand Up @@ -3,10 +3,72 @@ 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 13,812 easyconfig files, for 2,575 different software packages,
The latest version of easybuild-easyconfig provides 14,080 easyconfig files, for 2,622 different software packages,
incl. 36 different (compiler) toolchains.


v4.5.2 (January 24th 2022)
--------------------------

update/bugfix release

- added easyconfig for intel/2022.00 toolchain (#14620)
- added example easyconfig files for 48 new software packages:
- alevin-fry (#14617), AMD-uProf (#14626), ANGEL (#11857), atropos (#7580), Austin (#14596), AutoDock-GPU (#14671),
AutoDock-Vina (#14675), boost_histogram (#14516), CAFE5 (#14603), Calcam (#7488), Carma (#14527), Cogent (#14278),
dlib (#14556), DualSPHysics (#14632), dune-core (#14693), dune-fem (#14693), DyMat (#14615), elbencho (#14548),
Embree (#7471), ExaML (#14530), FMPy (#14481), genozip (#14583), hivtrace (#14691), intervaltree-python (#8995),
IsoNet (#14075), MACSE (#14709), MetaPhlAn (#12917), MicrobeAnnotator (#14549), mold (#14595), numdiff (#14609),
OpenFace (#14556), PhyloPhlAn (#14564), PREQUAL (#14722), PuLP (#14581), PyCalib (#14616), PyTorch3D (#13240),
QCG-PilotJob (#14337), RaGOO (#8995), RAPSearch2 (#13199), SCopeLoomR (#14518), ShengBTE (#14557), SHTns (#14682),
STRUMPACK (#14560), TALYS (#14716), TN93 (#14691), xxHash (#14251), yaml-cpp (#14547), Zgoubi (#14516)
- added additional easyconfigs for various supported software packages, including:
- annovar 20200607, antiSMASH 5.2.0, Armadillo 10.7.5, Arrow 6.0.1, Bismark 0.23.1, BLAST+ 2.12.0,
cDNA_Cupcake 26.0.0, CHERAB 1.3.0, CMake 3.22.1, CP2K 8.2, DIAMOND 2.0.13, dotNET-Core-Runtime 6.0.1,
dotNET-SDK 6.0.101, Extrae 3.8.3, fastp 0.23.2, FreeSurfer 7.2.0, GffCompare 0.12.6, gmsh 4.9.0, GTK3 3.24.31,
h5py 3.6.0, igraph 0.9.5, Inspector 2022.0.0, IQ-TREE 2.1.3, itac 2021.5.0.eb, Java/15 + Java/17, JUBE 2.4.2,
libdeflate 1.8, libxsmm 1.17, LSD2 2.3, MAGMA 1.09b, MATLAB 2021b, MinPath 1.6, MultiQC 1.11, MUSCLE 5.0.1428,
numba 0.54.1, NVHPC 21.11, OBITools 1.2.13, occt 7.5.0p1, openCARP 8.2, OpenCV 3.4.1, OpenFOAM v2112, ORCA 5.0.2,
phonopy 2.12.0, Pillow 8.3.2, Pillow-SIMD 8.3.2, PLUMED 2.7.3, poppler 22.01.0, PyQtGraph 0.12.3,
python-igraph 0.9.8, PyZMQ 22.3.0, Raysect 0.7.1, Rgurobi 9.5.0, scanpy 1.8.2, Schrodinger 2021, SqueezeMeta 1.0.0,
statsmodels 0.13.1, texlive 20210324, VTune 2022.0.0
- minor enhancements, including:
- add yaml-cpp dependency to Trilinos 12.12.1 with foss/2019b (#14547)
- include output of failing code style check in message produced by failing easyconfigs style test (#14578)
- bundle LAPACKE with FlexiBLAS 3.0.4 (#14591, #14769)
- add extensions to R v4.1.2 easyconfig: semTools, mirt, OpenMX (#14634), FactorCopula (#14648), rpact, ldbounds (#14750)
- add extensions to R-bundle-Bioconductor 3.14: ExomeDepth (#14684), DSS (#14748), pathview (#14806)
- various bug fixes, including:
- fix homepage and source_urls for GLIMMER 3.02b (#7945)
- fix source URL for Trilinos 12.12.1 with foss/2019b (#14547)
- use proper Perl dependency for worker 1.6.12 with foss/2019a (fixes installation on RHEL8 OS) (#14565)
- fix checksum and versions of annovar v20191024 (#14579)
- add patch for Rust 1.52.2 and 1.54.0 to fix build when using alternate sysroot (#14584)
- retain version in filename for cromwell sources (#14586)
- specify compiler to use in WildMagic easyconfig (#14594)
- avoid need for git build dependency for recent x265 easyconfigs (#14605)
- fix broken patch file for recent GPAW versions (#14619)
- add alternative checksum for Siesta-4.1-MaX-1.0 (#14643)
- add missing PCRE dependency for pullseq + add sanity check commands (#14650)
- use %(arch)s template to avoid hardcoding x86_64 in recent XML-LibXML easyconfigs (#14655)
- fix name for (binary) AutoDock-Vina v1.1.2 (#14675)
- add patch to fix memory leak in OpenMPI that heavily affects CP2K, SIESTA, QuantumESPRESSO, VASP, ... (#14726)
- set $GRPC_PYTHON_BUILD_EXT_COMPILER_JOBS for installing grcpio extension included with:
- TensorFlow 2.2.3-2.4.1 with 2020* toolchain (#14729) and 2.5.0+ (#14728)
- Ray-project (#14730)
- enforce using internal boost for bcl2fastq2 with a GCC 10.x toolchain (#14741)
- add patch for hard-coded checksum value of downloaded source file in the source code of RDKit 2021.03.4 (#14743)
- also install libaio.so.1 symlink in easyconfigs for libaio v0.3.112 (#14745)
- do not use external libgcrypt or python for libxslt with recent toolchains (#14756)
- add patches to fix CVE-2021-23437 for Pillow (#14765) and Pillow-SIMD (#14792)
- add libXfont2 patch to fix build when libbsd is present (#14821)
- other changes:
- update Java 1.8 wrapper to 1.8.0_311 for x86_64 (#14644)
- bring gffread back down to GCCcore level for toolchain version 10.3.0 (#14660)
- update build dependencies for recent binutils + GCCcore easyconfigs to avoid depending on M4 1.4.18 with system toolchain (#14731, #14755)
- bump nbconvert extension in recent IPython easyconfigs to version 6.4.0 (#14738)


v4.5.1 (December 13th 2021)
---------------------------

Expand Down
34 changes: 34 additions & 0 deletions easybuild/easyconfigs/a/AMD-uProf/AMD-uProf-3.4.502.eb
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##
# Author: Robert Mijakovic <robert.mijakovic@lxp.lu>
##
easyblock = 'Binary'

name = 'AMD-uProf'
version = '3.4.502'

homepage = 'https://developer.amd.com/amd-uprof/'
description = """AMD uProf is a performance analysis tool for applications running on Windows, Linux & FreeBSD
operating systems. It allows developers to better understand the runtime performance of their application and
to identify ways to improve its performance."""

toolchain = SYSTEM

source_urls = ['https://developer.amd.com/wordpress/media/files/']
sources = ['AMDuProf_Linux_x64_%(version)s.tar.bz2']
checksums = ['891463c0e4f20e1c67a145441e983c863156a52716234cd8d5a96a8d09635ba7']

extract_sources = True

sanity_check_paths = {
'files': ['include/AMDTPowerProfileApi.h', 'lib/x64/libAMDProfileController.a',
'bin/libAMDThreadProfileAPI.%s' % SHLIB_EXT, 'bin/AMDuProf'],
'dirs': ['Examples']
}

sanity_check_commands = ['AMDuProfCLI info --system']

modextrapaths = {
'LD_LIBRARY_PATH': 'bin'
}

moduleclass = 'perf'
44 changes: 44 additions & 0 deletions easybuild/easyconfigs/a/AMOS/AMOS-3.1.0-foss-2021b.eb
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##
# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
#
# Copyright:: Copyright 2012-2014 Uni.Lu/LCSB, NTUA
# Authors:: Cedric Laczny <cedric.laczny@uni.lu>, Fotis Georgatos <fotis@cern.ch>
# License:: MIT/GPL
# $Id$
#
# This work implements a part of the HPCBIOS project and is a component of the policy:
# http://hpcbios.readthedocs.org/en/latest/HPCBIOS_2012-94.html
##

easyblock = 'ConfigureMake'

name = 'AMOS'
version = '3.1.0'

homepage = 'http://amos.sourceforge.net'
description = """The AMOS consortium is committed to the development of open-source whole genome assembly software"""

toolchain = {'name': 'foss', 'version': '2021b'}
toolchainopts = {'pic': True, 'cstd': 'c++98'}

source_urls = [SOURCEFORGE_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
patches = ['AMOS-%(version)s_GCC-4.7.patch']
checksums = [
'2d9f50e39186ad3dde3d3b28cc265e8d632430657f40fc3978ce34ab1b3db43b', # amos-3.1.0.tar.gz
'8633ff196568e208cc12932f25f46fa35f7e9a9e80e0bbf4288ae070dd7b8844', # AMOS-3.1.0_GCC-4.7.patch
]

dependencies = [
('expat', '2.4.1'),
('MUMmer', '4.0.0beta2'),
]

sanity_check_paths = {
'files': ['bin/AMOScmp', 'bin/AMOScmp-shortReads', 'bin/AMOScmp-shortReads-alignmentTrimmed'],
'dirs': []
}

parallel = 1 # make crashes otherwise

moduleclass = 'bio'
53 changes: 53 additions & 0 deletions easybuild/easyconfigs/a/ANGEL/ANGEL-3.0-foss-2019a-Python-3.7.2.eb
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##
# This is a contribution from DeepThought HPC Service, Flinders University, Adelaide, Australia
# Homepage: https://staff.flinders.edu.au/research/deep-thought
#
# Authors:: Robert Qiao <rob.qiao@flinders.edu.au>
# License:: Custom
#
# Notes::
##

easyblock = 'PythonPackage'

name = 'ANGEL'
version = '3.0'
versionsuffix = '-Python-%(pyver)s'

homepage = 'https://github.com/PacificBiosciences/ANGEL'
description = """ANGEL: Robust Open Reading Frame prediction"""

toolchain = {'name': 'foss', 'version': '2019a'}
toolchainopts = {'usempi': True}

source_urls = ['https://github.com/PacificBiosciences/ANGEL/archive']
sources = ['v%(version)s.tar.gz']
checksums = ['a0319553055d3dfc84a4f732ed246c180c23ee9c397810c96acd7940721ae57d']

dependencies = [
('Python', '3.7.2'),
('Biopython', '1.73'),
('scikit-learn', '0.20.3'),
]

download_dep_fail = True
use_pip = True

local_bin_files = [
'dumb_predict.py',
'angel_make_training_set.py',
'angel_train.py',
'angel_predict.py',
'angel_compare_files.py'
]

options = {'modulename': False}

sanity_check_paths = {
'files': ['bin/%s' % x for x in local_bin_files],
'dirs': [],
}

sanity_pip_check = True

moduleclass = 'bio'
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@@ -0,0 +1,37 @@
easyblock = 'ConfigureMake'

name = 'AdapterRemoval'
version = '2.3.2'

homepage = 'https://github.com/MikkelSchubert/adapterremoval'
description = """AdapterRemoval searches for and removes remnant adapter sequences
from High-Throughput Sequencing (HTS) data and (optionally) trims low quality bases
from the 3' end of reads following adapter removal."""

toolchain = {'name': 'GCC', 'version': '11.2.0'}
toolchainopts = {'pic': True}

github_account = 'MikkelSchubert'
source_urls = [GITHUB_LOWER_SOURCE]
sources = ['v%(version)s.tar.gz']
checksums = ['3ded7e08fb64e1b19f5c3de623de276d9cbb657a52b23a844ff74576d1b4f8d4']

dependencies = [
('bzip2', '1.0.8'),
('zlib', '1.2.11'),
]

skipsteps = ['configure']

installopts = "PREFIX=%(installdir)s"

runtest = 'test'

sanity_check_paths = {
'files': ['bin/%(name)s'],
'dirs': ['share']
}

sanity_check_commands = [('%(name)s', '--version')]

moduleclass = 'bio'
29 changes: 29 additions & 0 deletions easybuild/easyconfigs/a/Anaconda3/Anaconda3-2021.11.eb
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# author: Jillian Rowe <jillian.e.rowe@gmail.com>
# config upgrade to v5.1.0 by Adam Huffman <adam.huffman@bdi.ox.ac.uk>
# config upgrade to v5.0.1, v5.3.0, 2018.12, 2019.07, 2019.10,
# 2020.2, 2020.11, 2021.11 by J. Hein <joachim.hein@lunarc.lu.se>
# config upgrade to 2019.03 by Davide Vanzo <davide.vanzo@vanderbilt.edu>
easyblock = 'EB_Anaconda'

name = 'Anaconda3'
version = '2021.11'

homepage = 'https://www.anaconda.com'
description = """Built to complement the rich, open source Python community,
the Anaconda platform provides an enterprise-ready data analytics platform
that empowers companies to adopt a modern open data science analytics architecture.
"""

toolchain = SYSTEM

source_urls = ['https://repo.anaconda.com/archive/']
sources = ['%(name)s-%(version)s-Linux-%(arch)s.sh']

checksums = [
{
'%(name)s-%(version)s-Linux-x86_64.sh': 'fedf9e340039557f7b5e8a8a86affa9d299f5e9820144bd7b92ae9f7ee08ac60',
'%(name)s-%(version)s-Linux-ppc64le.sh': '7eb6a95925ee756240818599f8dcbba7a155adfb05ef6cd5336aa3c083de65f3',
}
]

moduleclass = 'lang'
22 changes: 22 additions & 0 deletions easybuild/easyconfigs/a/Armadillo/Armadillo-10.7.5-foss-2021a.eb
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name = 'Armadillo'
version = "10.7.5"

homepage = 'http://arma.sourceforge.net/'
description = """Armadillo is an open-source C++ linear algebra library (matrix maths) aiming towards
a good balance between speed and ease of use. Integer, floating point and complex numbers are supported,
as well as a subset of trigonometric and statistics functions."""

toolchain = {'name': 'foss', 'version': '2021a'}

source_urls = ['https://sourceforge.net/projects/arma/files']
sources = [SOURCELOWER_TAR_XZ]
checksums = ['5d0d9fd6b34efcba6a6fceff54c0d2d13fcbe915d7af8a30c5e72cf317d2094f']

dependencies = [
('Boost', '1.76.0'),
('arpack-ng', '3.8.0'),
]

builddependencies = [('CMake', '3.20.1')]

moduleclass = 'numlib'
63 changes: 63 additions & 0 deletions easybuild/easyconfigs/a/Arrow/Arrow-0.17.1-foss-2020b.eb
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easyblock = 'CMakeMake'

name = 'Arrow'
version = '0.17.1'

homepage = 'https://arrow.apache.org'
description = """Apache Arrow (incl. PyArrow Python bindings), a cross-language development platform
for in-memory data."""

toolchain = {'name': 'foss', 'version': '2020b'}

source_urls = ['https://archive.apache.org/dist/%(namelower)s/%(namelower)s-%(version)s']
sources = ['apache-arrow-%(version)s.tar.gz']
patches = ['Arrow-0.17.1_fix-arm.patch']
checksums = [
'cbc51c343bca08b10f7f1b2ef15cb15057c30e5e9017cfcee18337b7e2da9ea2', # apache-arrow-0.17.1.tar.gz
'd1076d35966056c39e0c88b8fadaaa7660ee4d8c07fc2c5bdf1d5d6e683ff44a', # Arrow-0.17.1_fix-arm.patch
]

builddependencies = [
('CMake', '3.18.4'),
('Autotools', '20200321'),
('flex', '2.6.4'),
('Bison', '3.7.1'),
('pkg-config', '0.29.2'),
]

# Arrow strongly prefers included jemalloc, so not including it as a dependency
dependencies = [
('Python', '3.8.6'),
('SciPy-bundle', '2020.11',), # for numpy
('Boost', '1.74.0'),
]

start_dir = 'cpp'

# see https://arrow.apache.org/docs/python/development.html
configopts = "-DARROW_PYTHON=on -DARROW_PARQUET=ON -DARROW_WITH_SNAPPY=ON "
configopts += "-DCMAKE_INSTALL_LIBDIR=lib -DPython3_ROOT_DIR=$EBROOTPYTHON"

# also install Python bindings
local_install_pyarrow_cmds = "export PKG_CONFIG_PATH=%(installdir)s/lib/pkgconfig:$PKG_CONFIG_PATH && "
local_install_pyarrow_cmds += "export PYTHONPATH=%(installdir)s/lib/python%(pyshortver)s/site-packages:$PYTHONPATH && "
local_install_pyarrow_cmds += "cd %(builddir)s/*arrow-%(version)s/python && export XDG_CACHE_HOME=$TMPDIR && "
local_install_pyarrow_cmds += "sed -i 's/numpy==[0-9.]*/numpy/g' pyproject.toml && "
local_install_pyarrow_cmds += "Python3_ROOT_DIR=$EBROOTPYTHON "
local_install_pyarrow_cmds += "PYARROW_WITH_PARQUET=1 pip install --prefix %(installdir)s ."
postinstallcmds = [local_install_pyarrow_cmds]

modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}

sanity_check_paths = {
'files': ['lib/libarrow.a', 'lib/libarrow.%s' % SHLIB_EXT,
'lib/libarrow_python.a', 'lib/libarrow_python.%s' % SHLIB_EXT],
'dirs': ['include/arrow', 'lib/cmake/arrow', 'lib/pkgconfig', 'lib/python%(pyshortver)s/site-packages'],
}

sanity_check_commands = [
"python -c 'import pyarrow'",
"python -c 'import pyarrow.parquet'",
]

moduleclass = 'data'

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