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Merge pull request #16461 from easybuilders/4.6.x
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release EasyBuild 4.6.2
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boegel committed Oct 21, 2022
2 parents 1a6c875 + 94bd19b commit 1cd22a4
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59 changes: 58 additions & 1 deletion RELEASE_NOTES
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Expand Up @@ -3,10 +3,67 @@ 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 15,332 easyconfig files, for 2,773 different software packages,
The latest version of easybuild-easyconfig provides 15,535 easyconfig files, for 2,798 different software packages,
incl. 37 different (compiler) toolchains.


4.6.2 (October 21st 2022)
-------------------------

update/bugfix release

- add easyconfig for intel/2022.09 toolchain (#16435)
- added example easyconfig files for 25 new software packages:
- AGAT (#16261), AMAPVox (#16438), Avogadro2 (#16257), buildingspy (#16308), CDBtools (#16436),
Compress-Raw-Zlib (#16307), CUDAcompat (#15892), CWIPI (#16342), enchant-2 (#16082, #16319), f90wrap (#16346),
Imath (#16276), Mamba (#16432), Miller (#16221), nghttp2 (#16096), ngtcp2 (#16098), NVSHMEM (#16254),
pairsnp (#16331), paladin (#16320), PyMOL (#16394), python-irodsclient (#16328), ruffus (#16428),
TELEMAC-MASCARET (#16274), torchdata (#16344), Waylandpp (#16092), x13as (#16163)
- added additional easyconfigs for various supported software packages, including:
- Amber 22.0, AMS 2022.102, ASE 3.22.1, atools 1.5.1, Beast 2.6.7, biogeme 3.2.10, Boost.Python 1.79.0, ccache 4.6.3,
dbus-glib 0.112, Delly 1.1.5, ESMF 8.3.0, expat 2.4.9, FDS 6.7.9, file 5.43, FLTK 1.3.8, FTGL 2.4.0, gc 8.2.2,
GitPython 3.1.27, Go 1.18.3, GPAW 22.8.0, Guile 3.0.8, htop 3.2.1, hunspell 1.7.1, IPython 8.5.0, jq 1.6,
Julia 1.8.2, LDC 1.30.0, libcint 5.1.6, libconfig 1.7.3, libreadline 8.2, LibSoup 3.0.7, LIBSVM 3.30,
libwebp 1.2.4, likwid 5.2.2, MariaDB 10.9.3, matplotlib 3.5.2, ncdu 1.17, netcdf4-python 1.6.1, Nextflow 22.10.0,
NFFT 3.5.3, Nipype 1.8.5, numactl 2.0.16, onedrive 2.4.21, OpenCV 4.6.0, OpenEXR 3.1.5, OpenJPEG 2.5.0,
OpenMM 7.7.0, OpenPGM 5.2.122, OpenSSL 1.1.1q, Perl 5.36.0, Pillow-SIMD 9.2.0, pkgconf 1.9.3, PostgreSQL 14.4,
PyCharm 2022.2.2, PyTorch 1.12.0, 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, SDL2 2.0.22, spaln 2.4.12, spglib-python 2.0.0, SuiteSparse 5.13.0, SUNDIALS 6.3.0,
sympy 1.11.1, tensorboard 2.10.0, torchvision 0.13.1, TRIQS 3.1.1, TRIQS-cthyb 3.1.0, TRIQS-dft_tools 3.1.0,
TRIQS-tprf 3.1.1, TRUST4 1.0.7, TurboVNC 3.0.1, typing-extensions 4.3.0, UCX 1.13.1, umap-learn 0.5.3, VEP 107,
VMD 1.9.4a57, Wayland 1.21.0, wxWidgets 3.2.1, xprop 1.2.5
- minor enhancements, including:
- configure recent pocl versions with -DLLC_HOST_CPU=native to avoid CPU auto-detection (#16246)
- add multi-dep exception to easyconfigs test suite for ncbi-vdb-3.0.0 which requires HDF5 1.10.x (#16316)
- enable running of LAPACK tests for recent OpenBLAS easyconfigs + add patch to fix failing LAPACK tests due to use of -ftree-vectorize (#16406)
- add GITHUB_(LOWER_)RELEASE to known constants in setup.cfg (#16422)
- add AMAPVox extension to R v4.2.1 (#16439)
- add OpenEXR depenency to POV-Ray 3.7.0.10 (#16408)
- various bug fixes, including:
- add patch for OpenBLAS 0.3.7-0.3.12 to fix miscomputation on POWER (#16199)
- skip flaky test in PyTorch 1.9.0 (#16258)
- add --with-versioned-syms to ncurses 6.2 and 6.3 (#16270)
- add missing pkg-config build dependency to Guile (#16317)
- add patches to fix incompatibilites between ASE and other packages in 2022a toolchain (#16332)
- add patches to fix PyTorch 1.11 on POWER (#16339)
- add patches for Ambertools 21 to Amber 20.11 to work with updated Amber easyblock (#16343)
- use Intel MPI from EasyBuild toolchain in AMS (#16363)
- fix execution permissions for bin/ngm* for NextGenMap v0.5.5 (#16383)
- fix using provided Qhull and freetype dependencies for matplotlib 3.5.2 by creating mplsetup.cfg rather than setup.cfg (#16396)
- fix GitHub download link in for libpsl 0.21.1 (#16397)
- stick to http in source URL for stride.tar.gz in VMD 1.9.4a51 easyconfigs due to problems with SSL certificate (#16403)
- add patch to detect available cores and remove unneeded deps for Unicycler 0.5.0 (#16407)
- add missing ICU + libunistring dependencies for libpsl 0.21.1 w/ GCCcore/10.3.0 (#16410)
- add patch to GCC 11.x + 12.x to fix vectorizer bug (#16411)
- fix checksum for GULP 6.1 (#16423)
- add bzip2 and libxml2 as dependencies for netCDF 4.9.0 (#16450)
- other changes:
- drop Java dep from ABAQUS 2022 (#16314)
- deprecate use of True in favour of SYSTEM for system-toolchain dependencies in easyconfigs using a recent toolchain version (>2019b) (#16384)
- update easyconfigs to use `SYSTEM` template constant instead of `True` in dependencies (#16386, #16418)
- update libxml2 + libxslt easyconfigs to use gnome.org source URL (#16429)


v4.6.1 (September 12th 2022)
----------------------------

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2 changes: 0 additions & 2 deletions easybuild/easyconfigs/a/ABAQUS/ABAQUS-2022-hotfix-2214.eb
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Expand Up @@ -34,6 +34,4 @@ checksums = [
'88b5c0b182e2dc3e09c14f89be338993cf7edcfeb2f388f405022c63f5512029',
]

dependencies = [('Java', '11')]

moduleclass = 'cae'
34 changes: 34 additions & 0 deletions easybuild/easyconfigs/a/ABAQUS/ABAQUS-2022-hotfix-2223.eb
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@@ -0,0 +1,34 @@
name = 'ABAQUS'
version = '2022'
local_hotfix = '2223'
versionsuffix = '-hotfix-%s' % local_hotfix

homepage = 'https://www.simulia.com/products/abaqus_fea.html'
description = """Finite Element Analysis software for modeling, visualization and best-in-class implicit and explicit
dynamics FEA."""

toolchain = SYSTEM

sources = [
'%(version)s.AM_SIM_Abaqus_Extend.AllOS.1-5.tar',
'%(version)s.AM_SIM_Abaqus_Extend.AllOS.2-5.tar',
'%(version)s.AM_SIM_Abaqus_Extend.AllOS.3-5.tar',
'%(version)s.AM_SIM_Abaqus_Extend.AllOS.4-5.tar',
'%(version)s.AM_SIM_Abaqus_Extend.AllOS.5-5.tar',
# hotfixes
'%%(version)s.FP.CFA.%s.Part_SIMULIA_EstPrd.Linux64.tar' % local_hotfix,
'%%(version)s.FP.CFA.%s.Part_SIMULIA_FlexNet.Linux64.tar' % local_hotfix,
]
checksums = [
'9025c9bc2d0345c13d96e88c1c422b1979a14bf7ba281bd32dfe093c1446945d', # 2022.AM_SIM_Abaqus_Extend.AllOS.1-5.tar
'14c23b3fdfddb723d84a02eb27edc25162e1d27e8fdce053193f72d28ff0a12c', # 2022.AM_SIM_Abaqus_Extend.AllOS.2-5.tar
'561d54d688ea2f2dcf329701e20502642aecf5526eb56db3a586cbcadfbf20fb', # 2022.AM_SIM_Abaqus_Extend.AllOS.3-5.tar
'c085066ae2df68c9c61ea345808042ddb205c642d649f1ec3b7db4aaffb3d544', # 2022.AM_SIM_Abaqus_Extend.AllOS.4-5.tar
'bfbc2c1a402881308f68f054e1e376fe153053b4287018ddbc80e76710f6969f', # 2022.AM_SIM_Abaqus_Extend.AllOS.5-5.tar
# 2022.FP.CFA.2223.Part_SIMULIA_EstPrd.Linux64.tar
'bb05b07072ded86944eb44908875e6813c6ea18b2e6ab4dc7f8ef1ef368851e2',
# 2022.FP.CFA.2223.Part_SIMULIA_FlexNet.Linux64.tar
'32895726d409af8f7055b0f2bad53d10e7c32e36712e3eda8ff860f02622ee6f',
]

moduleclass = 'cae'
2 changes: 0 additions & 2 deletions easybuild/easyconfigs/a/ABAQUS/ABAQUS-2022.eb
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Expand Up @@ -22,6 +22,4 @@ checksums = [
'bfbc2c1a402881308f68f054e1e376fe153053b4287018ddbc80e76710f6969f', # 2022.AM_SIM_Abaqus_Extend.AllOS.5-5.tar
]

dependencies = [('Java', '11')]

moduleclass = 'cae'
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Expand Up @@ -16,10 +16,10 @@ checksums = [
'05090efb306fc84d09f007a848ce0d0472f8633633b0a6eaf86ab075d092bc0d', # ABRA2-2.22_fix-Makefile.patch
]

builddependencies = [('Maven', '3.6.3', '', True)]
builddependencies = [('Maven', '3.6.3', '', SYSTEM)]

dependencies = [
('Java', '11', '', True),
('Java', '11', '', SYSTEM),
('BWA', '0.7.17'),
]

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4 changes: 2 additions & 2 deletions easybuild/easyconfigs/a/ABRA2/ABRA2-2.23-GCC-10.2.0.eb
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Expand Up @@ -16,10 +16,10 @@ checksums = [
'05090efb306fc84d09f007a848ce0d0472f8633633b0a6eaf86ab075d092bc0d', # ABRA2-2.22_fix-Makefile.patch
]

builddependencies = [('Maven', '3.6.3', '', True)]
builddependencies = [('Maven', '3.6.3', '', SYSTEM)]

dependencies = [
('Java', '11', '', True),
('Java', '11', '', SYSTEM),
('BWA', '0.7.17'),
]

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4 changes: 2 additions & 2 deletions easybuild/easyconfigs/a/ABRA2/ABRA2-2.23-GCC-9.3.0.eb
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Expand Up @@ -16,10 +16,10 @@ checksums = [
'05090efb306fc84d09f007a848ce0d0472f8633633b0a6eaf86ab075d092bc0d', # ABRA2-2.22_fix-Makefile.patch
]

builddependencies = [('Maven', '3.6.3', '', True)]
builddependencies = [('Maven', '3.6.3', '', SYSTEM)]

dependencies = [
('Java', '11', '', True),
('Java', '11', '', SYSTEM),
('BWA', '0.7.17'),
]

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35 changes: 35 additions & 0 deletions easybuild/easyconfigs/a/ACTC/ACTC-1.1-GCCcore-11.3.0.eb
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@@ -0,0 +1,35 @@
easyblock = 'MakeCp'

name = 'ACTC'
version = '1.1'

homepage = 'https://sourceforge.net/projects/actc'
description = "ACTC converts independent triangles into triangle strips or fans."

toolchain = {'name': 'GCCcore', 'version': '11.3.0'}
toolchainopts = {'pic': True}

source_urls = [SOURCEFORGE_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
checksums = ['3a1303291629b9de6008c3c9d7b020a4b854802408fb3f8222ec492808c8b44d']

builddependencies = [('binutils', '2.38')]

buildopts = 'CC="$CC" CFLAGS="$CFLAGS"'

files_to_copy = [
(['tcsample', 'tctest', 'tctest2'], 'bin'),
(['tc.h'], 'include/ac'),
(['libactc.a'], 'lib'),
'COPYRIGHT', 'manual.html', 'prims.gif', 'README',
]

sanity_check_paths = {
'files': ['bin/tctest', 'bin/tctest2', 'bin/tcsample', 'include/ac/tc.h', 'lib/libactc.a',
'COPYRIGHT', 'manual.html', 'prims.gif', 'README'],
'dirs': [],
}

modextrapaths = {'CPATH': 'include/ac'}

moduleclass = 'lib'
68 changes: 68 additions & 0 deletions easybuild/easyconfigs/a/AGAT/AGAT-0.9.2-GCC-11.2.0.eb
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@@ -0,0 +1,68 @@
# easybuild easyconfig
#
# John Dey <jfdey@fredhutch.org> Fred Hutchinson Cancer Center
#
easyblock = 'Bundle'

name = 'AGAT'
version = '0.9.2'

homepage = 'https://agat.readthedocs.io/en/latest/'
description = """AGAT: Another GTF/GFF Analysis Toolkit. Suite of tools to handle gene annotations
in any GTF/GFF format."""

toolchain = {'name': 'GCC', 'version': '11.2.0'}

builddependencies = [('binutils', '2.37')]

dependencies = [
('Perl', '5.34.0'),
('BioPerl', '1.7.8'),
]

exts_defaultclass = 'PerlModule'
exts_filter = ("perl -e 'require %(ext_name)s'", '')

exts_list = [
('Set::Object', '1.42', {
'source_tmpl': 'Set-Object-%(version)s.tar.gz',
'source_urls': ['https://cpan.metacpan.org/authors/id/R/RU/RURBAN'],
'checksums': ['d18c5a8a233eabbd0206cf3da5b00fcdd7b37febf12a93dcc3d1c026e6fdec45'],
}),
('File::Share', '0.27', {
'source_tmpl': 'File-Share-%(version)s.tar.gz',
'source_urls': ['https://cpan.metacpan.org/authors/id/I/IN/INGY'],
'checksums': ['d6e8f4b55ebd38e0bb45e44392e3fa27dc1fde16abc5d1ff53e157e19a5755be'],
}),
('Sort::Naturally', '1.03', {
'source_tmpl': 'Sort-Naturally-%(version)s.tar.gz',
'source_urls': ['https://cpan.metacpan.org/authors/id/B/BI/BINGOS'],
'checksums': ['eaab1c5c87575a7826089304ab1f8ffa7f18e6cd8b3937623e998e865ec1e746'],
}),
('Class::MethodMaker', '2.24', {
'source_tmpl': 'Class-MethodMaker-%(version)s.tar.gz',
'source_urls': ['https://cpan.metacpan.org/authors/id/S/SC/SCHWIGON/class-methodmaker'],
'checksums': ['5eef58ccb27ebd01bcde5b14bcc553b5347a0699e5c3e921c7780c3526890328'],
}),
('Term::ProgressBar', '2.22', {
'source_tmpl': 'Term-ProgressBar-%(version)s.tar.gz',
'source_urls': ['https://cpan.metacpan.org/authors/id/M/MA/MANWAR'],
'checksums': ['2642ecca5b0b038c14812bcad3a9611ff7911dc59c9104d220797f837a880c49'],
}),
(name, version, {
'modulename': 'AGAT::Utilities',
'source_urls': ['https://github.com/NBISweden/AGAT/archive/refs/tags'],
'sources': [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}],
'checksums': ['998e32a3cb5e941efd324daf9ee4e0a71d605d06999922f083170b7a9f059899'],
}),
]

modextrapaths = {'PERL5LIB': 'lib/perl5/site_perl/%(perlver)s/'}

sanity_check_paths = {
'files': [],
'dirs': ['bin', 'lib/perl5/site_perl/%(perlver)s/%(name)s'],
}

sanity_check_commands = ['agat_convert_bed2gff.pl --help']
moduleclass = 'bio'
29 changes: 29 additions & 0 deletions easybuild/easyconfigs/a/AMAPVox/AMAPVox-1.9.4-Java-11.eb
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@@ -0,0 +1,29 @@
easyblock = 'Tarball'

name = 'AMAPVox'
version = '1.9.4'
versionsuffix = '-Java-%(javaver)s'

homepage = 'https://amap-dev.cirad.fr/projects/amapvox'
description = "LiDAR data voxelisation software"

toolchain = SYSTEM

source_urls = ['http://amap-dev.cirad.fr/attachments/download/1916/']
sources = [SOURCE_ZIP]
checksums = ['6d3e65fbd17a8e3a45962f5d1ce60a58ad0bfd899fa704dc172f2819fc309b74']

dependencies = [('Java', '11')]

postinstallcmds = ["chmod a+x %(installdir)s/AMAPVox.sh"]

sanity_check_paths = {
'files': ['AMAPVox.sh', 'AMAPVox-%(version)s.jar'],
'dirs': ['lib'],
}

sanity_check_commands = ["AMAPVox.sh -h"]

modextrapaths = {'PATH': ''}

moduleclass = 'data'
Original file line number Diff line number Diff line change
Expand Up @@ -21,7 +21,7 @@ checksums = ['2d361fcc2b800c3daaf25692988af6105669cba2ff513aba82f36089beb2839f']

dependencies = [
('Perl', '5.32.0'),
('Java', '13', '', True),
('Java', '13', '', SYSTEM),
('BioPerl', '1.7.8'),
('HMMER', '3.3.2'),
('EMBOSS', '6.6.0', local_javasuffix),
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Expand Up @@ -30,6 +30,11 @@ modextrapaths = {
'AMSRESOURCES': 'atomicdata',
}

modextravars = {
# use Intel MPI from EasyBuild
'SCM_USE_LOCAL_IMPI': '1',
}

modloadmsg = """These environment variables need to be defined before using AMS:
* $SCMLICENSE: path to AMS license file
* $SCM_TMPDIR: path to user scratch directory
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46 changes: 46 additions & 0 deletions easybuild/easyconfigs/a/AMS/AMS-2022.102-iimpi-2021b-intelmpi.eb
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@@ -0,0 +1,46 @@
easyblock = 'Tarball'

name = 'AMS'
version = '2022.102'
versionsuffix = '-intelmpi'

homepage = 'https://www.scm.com/amsterdam-modeling-suite/'
description = """
The Amsterdam Modeling Suite (AMS) provides a comprehensive set of modules for computational chemistry and materials
science, from quantum mechanics to fluid thermodynamics.
"""

toolchain = {'name': 'iimpi', 'version': '2021b'}

sources = ['ams%(version)s.pc64_linux.intelmpi.bin.tgz']
checksums = ['a1791e0ea17426199a8c82668858a509debd3a6b99adc107e452084095d72344']

dependencies = [('libGLU', '9.0.2')]

keepsymlinks = True

sanity_check_paths = {
'files': [],
'dirs': ['atomicdata', 'bin', 'examples'],
}

# check if license file is installed
# sanity_check_commands = ['dirac check']

modextrapaths = {
'AMSHOME': '',
'AMSBIN': 'bin',
'AMSRESOURCES': 'atomicdata',
}

modextravars = {
# use Intel MPI from EasyBuild
'SCM_USE_LOCAL_IMPI': '1',
}

modloadmsg = """These environment variables need to be defined before using AMS:
* $SCMLICENSE: path to AMS license file
* $SCM_TMPDIR: path to user scratch directory
"""

moduleclass = 'chem'
Original file line number Diff line number Diff line change
Expand Up @@ -21,7 +21,7 @@ checksums = [
]

builddependencies = [('binutils', '2.35')]
dependencies = [('Java', '11', '', True)]
dependencies = [('Java', '11', '', SYSTEM)]

configopts = '--disable-examples --disable-csharp --disable-python'

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Expand Up @@ -21,7 +21,7 @@ checksums = [
]

builddependencies = [('binutils', '2.36.1')]
dependencies = [('Java', '11', '', True)]
dependencies = [('Java', '11', '', SYSTEM)]

configopts = '--disable-examples --disable-csharp --disable-python'

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Expand Up @@ -22,7 +22,7 @@ checksums = [

builddependencies = [('binutils', '2.37')]

dependencies = [('Java', '11', '', True)]
dependencies = [('Java', '11', '', SYSTEM)]

configopts = '--disable-examples --disable-csharp --disable-python'

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Expand Up @@ -22,7 +22,7 @@ checksums = [

builddependencies = [('binutils', '2.38')]

dependencies = [('Java', '11', '', True)]
dependencies = [('Java', '11', '', SYSTEM)]

configopts = '--disable-examples --disable-csharp --disable-python'

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