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Merge pull request #12552 from easybuilders/4.3.x
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release EasyBuild v4.3.4
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migueldiascosta authored Apr 9, 2021
2 parents c92ab8d + 4d49fde commit b997b1c
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81 changes: 79 additions & 2 deletions RELEASE_NOTES
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This file contains a description of the major changes to the easybuild-easyconfigs EasyBuild package.
For more detailed information, please see the git log.

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

The latest version of easybuild-easyconfig provides 11,475 easyconfig files, for 2,248 different software packages,
The latest version of easybuild-easyconfig provides 11,784 easyconfig files, for 2,288 different software packages,
incl. 33 different (compiler) toolchains.


v4.3.4 (April 9th 2021)
-----------------------

update/bugfix release

- added easyconfig for goblf/2020b toolchain (#12381, #12535)
- added example easyconfig files for 41 new software packages:
- amplimap (#12205), BEEF (#12104), bpp (#12036), Brotli (#11651), CDAT (#12322), cicero (#12252),
CIF2Cell (#12258), CompareM (#9377), DL_POLY_4 (#12324), DMCfun (#12412), ESMPy (#12339), FLAC (#12300),
gdbm (#12322), GPyOpt (#12524), json-c (#12344), libcdms (#12322), libdrs (#12322), libogg (#12285),
libvorbis (#12300), LncLOOM (#12287), LPJmL (#12344), maze (#12354), MetaEuk (#12188), mrcfile (#12497),
Myokit (#12261), NCCL-tests (#12415), pyABC (#12329), PyCifRW (#12258), PyOD (#12507), pyro-api (#12447),
pyro-ppl (#12447), R-opencv (#12226), Ratatosk (#12443), RevBayes (#12419), sansa (#12354), scikit-cuda (#12352),
Seeder (#9057), suave (#12354), voltools (#12497), vorbis-tools (#12300), YACS (#12309)
- added additional easyconfigs for various supported software packages, including:
- AOCC 3.0.0, Arriba 2.1.0, ArviZ 0.11.1, arpack-ng 3.8.0 BCFtools 1.12, BEDTools 2.30.0, BUSCO 5.0.0, BioPerl 1.7.8,
Blosc 1.21.0, Boost.Python 1.74.0, bitarray 1.2.1, bokeh 2.2.3, CP2K 8.1, CUDAcore 11.2.2, CellRanger 6.0.0,
Clang 11.0.1, DIAMOND 2.0.7, Delly 0.8.7, dask 2021.2.0, dm-tree 0.1.5, Elk 7.0.12, Extrae 3.8.0, FLUENT 2021R1,
FabIO 0.11.0, Fiji 20201104, Flye 2.8.3, FreeSurfer 7.1.1, GDAL 3.2.1, GEOS 3.9.1, GLFW 3.3.3,
GMAP-GSNAP 2020-12-17, GROMACS 2021, GetOrganelle 1.7.4, gmsh 4.7.1, HTSeq 0.11.3, HTSlib 1.12, Hypre 2.20.0,
hyperopt 0.2.5, iVar 1.3.1, igraph 0.9.1, Jansson 2.13.1, Kent_tools 411, LAPACK 3.9.1, LAST 1179, LibSoup 2.72.0,
libxc 5.1.3, MAFFT 7.475, MCR R2020a.6 + R2020b.5 + R2021a.0.eb, MDTraj 1.9.5, MUMPS 5.3.5, MaSuRCA 4.0.1,
Mercurial 5.7.1, Monocle3 0.2.3, NGS 2.10.9, NVHPC 21.2, NetLogo 6.2.0, Nextflow 21.03.0, ncbi-vdb 2.10.9,
OSU-Micro-Benchmarks 5.7, OpenCV 4.5.1, OpenEXR 2.5.5, OptiX 7.2.0, PETSc 3.14.4, PLUMED 2.7.0, PROJ 7.2.1,
PyAMG 4.0.0, PyCUDA 2020.1, PyCairo 1.20.0, PyOpenCL 2021.1.2, PyTorch-Geometric 1.6.3, p7zip 17.03, pFUnit 4.2.0,
picard 2.25.1, pocl 1.6, preCICE 2.2.0, protobuf 2.5.0, pymatgen 2022.0.4, python-igraph 0.9.0, Qtconsole 5.0.2,
R 4.0.4, RASPA2 2.0.41, RDFlib 5.0.0, ReFrame 3.5.1, Ruby 2.7.2, rnaQUAST 2.2.0, SAMtools 1.12, SDL2 2.0.14,
SIMPLE 3.0.0, SPAdes 3.15.2, SUNDIALS 5.7.0, Seurat 4.0.1, Spark 3.1.1, scikit-image 0.18.1, silx 0.14.0,
spglib 1.16.1, sympy 1.7.1, tensorboardX 2.1, tensorflow-probability 0.12.1, tmux 3.1c, USEARCH 11.0.667,
VTK 9.0.1, VTune 2020_update3
- minor enhancements, including:
- verify checksum of all patch files in easyconfigs test suite (#12221)
- add libwebp and OpenEXR dependencies for OpenCV 4.2.0 easyconfig with foss/2020a (#12227)
- add sanity check commands for vorbis-tools (#12304)
- add extensions to R-bundle-Bioconductor 3.12: motifmatchr (#12390), OUTRIDER + FRASER (#12510)
- add DMCfun extension for R v4.0.3 + v4.0.4 (#12409)
- various bug fixes, including:
- add missing GNU time dependency to WRF 4.0.2 built with foss/2018b (#12179)
- add archive source_urls for Hadoop and Spark (#12220)
- add missing Python build dep for SeqAn 2.4.0 (#12222)
- add missing pkg-config build dependency to VCFtools 0.1.16 (#12245), GObject-Introspection-1.64.0 (#12298), libsndfile (#12303)
- set $HTSLIB_DIR in HTSlib for use by EnsEMBLCoreAPI & Bio-DB-HTS (#12253)
- bump JasPer version to latest 2.0.24 for 2020b generation of easyconfigs + remove easyconfigs for ancient JasPer 2.0.1.4 with GCCcore/10.2.0 (#12277, #12288)
- bump pip to 20.3.4 in Python 2.7.18 easyconfig to fix unicode error (#12293)
- skip sanity check test in IPython-7.18.1-GCCcore-10.2.0.eb (#12294)
- add missing Perl and Autotools build dependencies in recent WRF easyconfigs (#12301)
- add missing groff build dependency for Perl 5.30.0 and 5.32.0 (#12307)
- add linkcomm + rnetcarto extensions to R v4.0.3 (#12311)
- add dependency on Flask in all ASE v3.21.1 easyconfigs (#12312)
- remove hard-coded -xHost from MMseqs2-11-e1a1c (#12317)
- revised outdated easyconfigs for libcerf + replaced obsolete homepages and source urls (#12323)
- consistently include 'new_archive' source URL in Qt5 easyconfigs + add missing checksums (#12325, #12426)
- fix source URL and add alternate checksum for Hypre 2.14.0 (#12337)
- add patch for recent netCDF easyconfigs to fix MPI_Info_f2c issue with OpenMPI (#12340)
- add SourceForge fallback source URL for recent freetype easyconfigs (#12341)
- revert to Seaborn 0.10.1 as dependency for NanoPlot 1.33.0 (#12345)
- use -D_USE_METIS_5p1 in OpenSees v3.2.0 patch to correctly build on top of METIS v5.1.0 (#12403)
- make sure that path to eb is always found by tests (#12436)
- stop tests changing the EasyBuild easyconfigs (#12454)
- use pip to install pkgconfig 1.5.1 (#12455)
- add CI test checking if the Python default source_urls are used and fix CI check where use_pip=False was ignored (#12456, #12471)
- fix source URLs in Arrow 0.x easyconfigs (#12475)
- fix numpy tests for recent SciPy-bundle easyconfig on POWER (#12481)
- don't download hwloc during FIRESTARTER build (#12482)
- avoid 0.0.0 install version for various Python apps (#12519, #12522)
- enable USER_SDPD package and disable building docs in LAMMPS 3Mar2020 (#12527)
- update $R_LIBS_SITE rather than $R_LIBS in easyconfigs installing R packages (#12534)
- add Python 3 build dep for HMMER 3.3.x test step (#12536)
- other changes:
- rename opencv_contrib and update to OpenCV v3.4.1 with contrib versionsuffix (#12229)
- fix minor style issues in POV-Ray v3.7.0.8 easyconfigs (#12342)
- enable -fPIC for g2clib (#12349)
- consistently include Keras-Applications and Keras-Preprocessing extensions in Keras 2.3.1 easyconfigs (#12375)
- remove PYPI_SOURCE source URL from easyconfigs using PythonPackage or PythonBundle (#12541, #12452, #12453)
- require sanity_pip_check for all Python package/bundles (#12464)


v4.3.3 (February 23rd 2021)
---------------------------

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29 changes: 29 additions & 0 deletions easybuild/easyconfigs/a/ABySS/ABySS-2.2.5-foss-2020b.eb
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easyblock = 'ConfigureMake'

name = 'ABySS'
version = '2.2.5'

homepage = 'https://www.bcgsc.ca/platform/bioinfo/software/abyss'
description = """Assembly By Short Sequences - a de novo, parallel, paired-end sequence assembler"""

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

source_urls = ['http://github.com/bcgsc/abyss/releases/download/%(version)s/']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['38e886f455074c76b32dd549e94cc345f46cb1d33ab11ad3e8e1f5214fc65521']

dependencies = [
('Boost', '1.74.0'),
('sparsehash', '2.0.4'),
('SQLite', '3.33.0'),
]

configopts = 'CXXFLAGS="$CXXFLAGS -Wno-error=deprecated-copy"'

sanity_check_paths = {
'files': ["bin/ABYSS", "bin/ABYSS-P"],
'dirs': []
}

moduleclass = 'bio'
38 changes: 38 additions & 0 deletions easybuild/easyconfigs/a/ACTC/ACTC-1.1-GCCcore-10.2.0.eb
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##
# Author: Robert Mijakovic <[email protected]>
##
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': '10.2.0'}
toolchainopts = {'pic': True}

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

builddependencies = [('binutils', '2.35')]

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'
30 changes: 30 additions & 0 deletions easybuild/easyconfigs/a/AOCC/AOCC-2.3.0-GCCcore-10.2.0.eb
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#
# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
#
# Author: Robert Mijakovic <[email protected]>
# reciPY derived from preexisting reciPy for GCCcore-9.3.0.
#
name = 'AOCC'
version = '2.3.0'

homepage = 'https://developer.amd.com/amd-aocc/'
description = "AMD Optimized C/C++ & Fortran compilers (AOCC) based on LLVM 11.0"

# Clang also depends on libstdc++ during runtime, but this dependency is
# already specified as the toolchain.
toolchain = {'name': 'GCCcore', 'version': '10.2.0'}

source_urls = ['http://developer.amd.com/wordpress/media/files/']
sources = ['aocc-compiler-%(version)s.tar']
checksums = [
'9f8a1544a5268a7fb8cd21ac4bdb3f8d1571949d1de5ca48e2d3309928fc3d15', # aocc-compiler-2.3.0.tar
]

dependencies = [
('binutils', '2.35'),
('ncurses', '6.2'),
('zlib', '1.2.11'),
('libxml2', '2.9.10'),
]

moduleclass = 'compiler'
27 changes: 27 additions & 0 deletions easybuild/easyconfigs/a/AOCC/AOCC-3.0.0-GCCcore-10.2.0.eb
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@@ -0,0 +1,27 @@
##
# Author: Robert Mijakovic <[email protected]>
##
name = 'AOCC'
version = '3.0.0'

homepage = 'https://developer.amd.com/amd-aocc/'
description = "AMD Optimized C/C++ & Fortran compilers (AOCC) based on LLVM 11.0"

# Clang also depends on libstdc++ during runtime, but this dependency is
# already specified as the toolchain.
toolchain = {'name': 'GCCcore', 'version': '10.2.0'}

source_urls = ['http://developer.amd.com/wordpress/media/files/']
sources = ['aocc-compiler-%(version)s.tar']
checksums = [
'4ff269b1693856b9920f57e3c85ce488c8b81123ddc88682a3ff283979362227', # aocc-compiler-3.0.0.tar
]

dependencies = [
('binutils', '2.35'),
('ncurses', '6.2'),
('zlib', '1.2.11'),
('libxml2', '2.9.10'),
]

moduleclass = 'compiler'
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Expand Up @@ -12,7 +12,6 @@ dynamics within the Campos Atomic Simulation Environment (ASE)."""
toolchain = {'name': 'foss', 'version': '2020b'}
toolchainopts = {'pic': True, 'usempi': True, 'openmp': False}

source_urls = [PYPI_LOWER_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
checksums = ['b6c03c790ba4c9f0d231659078c26ce8193fa21314bf2fe4adaa7899d5cd9dbe']

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Original file line number Diff line number Diff line change
Expand Up @@ -12,7 +12,6 @@ dynamics within the Campos Atomic Simulation Environment (ASE)."""
toolchain = {'name': 'intel', 'version': '2020b'}
toolchainopts = {'pic': True, 'usempi': True, 'openmp': False}

source_urls = [PYPI_LOWER_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
checksums = ['b6c03c790ba4c9f0d231659078c26ce8193fa21314bf2fe4adaa7899d5cd9dbe']

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Expand Up @@ -19,8 +19,6 @@ dependencies = [
use_pip = True
sanity_pip_check = True

exts_default_options = {'source_urls': [PYPI_SOURCE]}

exts_list = [
('MarkupSafe', '1.1.1', {
'checksums': ['29872e92839765e546828bb7754a68c418d927cd064fd4708fab9fe9c8bb116b'],
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Expand Up @@ -22,8 +22,6 @@ sanity_pip_check = True
# required because we're building Python packages (MarkupSafe) using Intel compilers on top of Python built with GCC.
check_ldshared = True

exts_default_options = {'source_urls': [PYPI_SOURCE]}

exts_list = [
('MarkupSafe', '1.1.1', {
'checksums': ['29872e92839765e546828bb7754a68c418d927cd064fd4708fab9fe9c8bb116b'],
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2 changes: 0 additions & 2 deletions easybuild/easyconfigs/a/ASE/ASE-3.20.1-foss-2020b.eb
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Expand Up @@ -24,8 +24,6 @@ dependencies = [
use_pip = True
sanity_pip_check = True

exts_default_options = {'source_urls': [PYPI_SOURCE]}

exts_list = [
('ase', version, {
'checksums': ['72c81f21b6adb907595fce8d883c0231301cbd8e9f6e5ce8e98bab927054daca'],
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44 changes: 44 additions & 0 deletions easybuild/easyconfigs/a/ASE/ASE-3.20.1-fosscuda-2020b.eb
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easyblock = 'PythonBundle'

name = 'ASE'
version = '3.20.1'

homepage = 'https://wiki.fysik.dtu.dk/ase'
description = """ASE is a python package providing an open source Atomic Simulation Environment
in the Python scripting language.
From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations
in C of functions in ASE. ASE uses it automatically when installed."""

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

dependencies = [
('Python', '3.8.6'),
('SciPy-bundle', '2020.11'),
('Flask', '1.1.2'),
('matplotlib', '3.3.3'),
('Tkinter', '%(pyver)s'), # needed by GUI of ASE
('spglib-python', '1.16.0'), # optional
]

use_pip = True
sanity_pip_check = True

exts_list = [
('ase', version, {
'checksums': ['72c81f21b6adb907595fce8d883c0231301cbd8e9f6e5ce8e98bab927054daca'],
}),
('ase-ext', '20.9.0', {
'checksums': ['a348b0e42cf9fdd11f04b3df002b0bf150002c8df2698ff08d3c8fc7a1223aed'],
}),
]

sanity_check_paths = {
'files': ['bin/ase'],
'dirs': ['lib/python%(pyshortver)s/site-packages'],
}

# make sure Tkinter is available, otherwise 'ase gui' will not work
sanity_check_commands = ["python -c 'import tkinter' "]

moduleclass = 'chem'
Original file line number Diff line number Diff line change
Expand Up @@ -18,8 +18,6 @@ dependencies = [

use_pip = True

exts_default_options = {'source_urls': [PYPI_SOURCE]}

exts_list = [
('MarkupSafe', '1.1.1', {
'checksums': ['29872e92839765e546828bb7754a68c418d927cd064fd4708fab9fe9c8bb116b'],
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2 changes: 0 additions & 2 deletions easybuild/easyconfigs/a/ASE/ASE-3.20.1-intel-2020b.eb
Original file line number Diff line number Diff line change
Expand Up @@ -28,8 +28,6 @@ sanity_pip_check = True
# ase-ext) using Intel compilers on top of Python built with GCC.
check_ldshared = True

exts_default_options = {'source_urls': [PYPI_SOURCE]}

exts_list = [
('ase', version, {
'checksums': ['72c81f21b6adb907595fce8d883c0231301cbd8e9f6e5ce8e98bab927054daca'],
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28 changes: 3 additions & 25 deletions easybuild/easyconfigs/a/ASE/ASE-3.21.1-foss-2020b.eb
Original file line number Diff line number Diff line change
Expand Up @@ -15,38 +15,16 @@ toolchain = {'name': 'foss', 'version': '2020b'}
dependencies = [
('Python', '3.8.6'),
('SciPy-bundle', '2020.11'),
('Tkinter', '%(pyver)s'),
('Flask', '1.1.2'),
('matplotlib', '3.3.3'),
('spglib-python', '1.16.0'),
('Tkinter', '%(pyver)s'), # needed by GUI of ASE
('spglib-python', '1.16.0'), # optional
]

use_pip = True
sanity_pip_check = True

exts_default_options = {'source_urls': [PYPI_SOURCE]}

exts_list = [
('MarkupSafe', '1.1.1', {
'checksums': ['29872e92839765e546828bb7754a68c418d927cd064fd4708fab9fe9c8bb116b'],
}),
('Jinja2', '2.11.2', {
'checksums': ['89aab215427ef59c34ad58735269eb58b1a5808103067f7bb9d5836c651b3bb0'],
}),
('Werkzeug', '1.0.1', {
'checksums': ['6c80b1e5ad3665290ea39320b91e1be1e0d5f60652b964a3070216de83d2e47c'],
}),
('click', '7.1.2', {
'checksums': ['d2b5255c7c6349bc1bd1e59e08cd12acbbd63ce649f2588755783aa94dfb6b1a'],
}),
('itsdangerous', '1.1.0', {
'checksums': ['321b033d07f2a4136d3ec762eac9f16a10ccd60f53c0c91af90217ace7ba1f19'],
}),
('Flask', '1.1.2', {
'checksums': ['4efa1ae2d7c9865af48986de8aeb8504bf32c7f3d6fdc9353d34b21f4b127060'],
}),
('pytest-mock', '3.5.1', {
'checksums': ['a1e2aba6af9560d313c642dae7e00a2a12b022b80301d9d7fc8ec6858e1dd9fc'],
}),
('ase', version, {
'checksums': ['78b01d88529d5f604e76bc64be102d48f058ca50faad72ac740d717545711c7b'],
}),
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