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easybuild 2024-07-25 12:02:26 +02:00
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33
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# IT4Innovations
# LK 2024
easyblock = 'Binary'
name = 'AMD-uProf'
version = '4.2.850'
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
sources = ['AMDuProf_Linux_x64_4.2.850.tar.bz2']
checksums = ['f2d7c4eb9ec9c32845ff8f19874c1e6bcb0fa8ab2c12e73addcbf23a6d1bd623']
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'

6
a/ANSYS/ANSYS-2023R1-intel-2022a-vut.eb
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@ -30,4 +30,10 @@ import os
license_server = os.getenv('EB_ANSYS_LICENSE_SERVER', 'licence.vut.cz')
license_server_port = os.getenv('EB_ANSYS_LICENSE_SERVER_PORT', '2325:1715')
modextravars = {
'ANS_FLEXLM_DISABLE_DEFLICPATH': '1',
'ANSYSLMD_LICENSE_FILE': '1715@licence.vut.cz',
}
moduleclass = 'tools'

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# IT4Innovations
# LK 2024
name = 'AOCC'
version = '4.2.0'
homepage = 'https://developer.amd.com/amd-aocc/'
description = "AMD Optimized C/C++ & Fortran compilers (AOCC) based on LLVM 12.0"
# Clang also depends on libstdc++ during runtime, but this dependency is
# already specified as the toolchain.
toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
# manual download
#source_urls = ['https://www.amd.com/en/developer/aocc/eula/aocc-4-2-eula.html?filename=']
sources = ['aocc-compiler-%(version)s.tar']
checksums = ['ed5a560ec745b24dc0685ccdcbde914843fb2f2dfbfce1ba592de4ffbce1ccab']
clangversion = '16'
dependencies = [
('binutils', '2.39'),
('ncurses', '6.3'),
('zlib', '1.2.12'),
('libxml2', '2.10.3'),
]
moduleclass = 'compiler'

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# IT4Innovations
# LK 2023
# --include-easyblocks=/apps/easybuild/it4i-easyblocks/easyblocks/a/aocl.py
name = 'AOCL'
version = '4.2.0'
homepage = 'https://developer.amd.com/amd-aocc/'
description = """AMD provides a free set of thoroughly optimized and threaded math routines for HPC,
scientific, engineering and related compute-intensive applications. ACML is ideal for weather modeling,
computational fluid dynamics, financial analysis, oil and gas applications and more. """
toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
#source_urls = ['https://download.amd.com/developer/eula/aocl/aocl-4-1/']
sources = ['aocl-linux-aocc-%(version)s.tar.gz']
checksums = ['d25aa17dec5b50b89414d7faff2d72a2c959987fe1a4a0a5842878a3fe079d5c']
dependencies = [
('binutils', '2.39'),
('ncurses', '6.3'),
('zlib', '1.2.12'),
('libxml2', '2.10.3'),
('AOCC', '4.2.0'),
]
moduleclass = 'numlib'

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# IT4innovations
# LK 2024
easyblock = 'PythonBundle'
name = 'ASE'
version = '3.22.1'
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': 'gfbf', 'version': '2023b'}
dependencies = [
('Python', '3.11.5'),
('Python-bundle-PyPI', '2023.10'),
('SciPy-bundle', '2023.11'),
('Flask', '3.0.0'),
('matplotlib', '3.8.2'),
('Tkinter', '%(pyver)s'), # Needed by GUI of ASE
('spglib-python', '2.1.0'), # optional
]
use_pip = True
sanity_pip_check = True
exts_list = [
('pytest-mock', '3.11.1', {
'checksums': ['7f6b125602ac6d743e523ae0bfa71e1a697a2f5534064528c6ff84c2f7c2fc7f'],
}),
('ase', version, {
'patches': [
'ASE-3.22.1-Compatibility-with-pytest-from-Python-3-10.patch',
'ASE-3.22.1-Compatibility-with-pytest-part-2.patch',
'ASE-3.22.1-Compatibility-with-Scipy-2022-05.patch',
'ASE-3.22.1-Compatibility-with-Flask-2-2-2.patch',
],
'checksums': [
{'ase-3.22.1.tar.gz': '004df6b0ea04b1114c790fadfe45d4125eb0e53125c66a93425af853d82ab432'},
{'ASE-3.22.1-Compatibility-with-pytest-from-Python-3-10.patch':
'8184765ecc9e14081b183fee5c4470da716d77caa67c25164018ac1fdd225eac'},
{'ASE-3.22.1-Compatibility-with-pytest-part-2.patch':
'3a3473912f5f96ffc625119d87227781ba4ea581de15d4af6a58ba960cdf4601'},
{'ASE-3.22.1-Compatibility-with-Scipy-2022-05.patch':
'c1cb07160b063d432f098efd40dd4b3c9f015b7966572c838a908613a482e0c8'},
{'ASE-3.22.1-Compatibility-with-Flask-2-2-2.patch':
'2a05f98291dc970cb759904988783d1ecc3512ba6a0da852af1d3205667b398d'},
],
}),
('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'

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#IT4Innovations
#BS 2024
easyblock = 'ConfigureMake'
name = 'Autoconf'
version = '2.69'
homepage = 'http://www.gnu.org/software/autoconf/'
description = """Autoconf is an extensible package of M4 macros that produce shell scripts
to automatically configure software source code packages. These scripts can adapt the
packages to many kinds of UNIX-like systems without manual user intervention. Autoconf
creates a configuration script for a package from a template file that lists the
operating system features that the package can use, in the form of M4 macro calls."""
toolchain = {'name': 'foss', 'version': '2022b'}
source_urls = [GNU_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
checksums = ['954bd69b391edc12d6a4a51a2dd1476543da5c6bbf05a95b59dc0dd6fd4c2969']
#dependencies = [('M4', '1.4.18')]
sanity_check_paths = {
'files': [
"bin/%s" %
x for x in [
"autoconf",
"autoheader",
"autom4te",
"autoreconf",
"autoscan",
"autoupdate",
"ifnames"]],
'dirs': [],
}
moduleclass = 'devel'

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@ -14,6 +14,7 @@ toolchain = SYSTEM
source_urls = [GNU_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
checksums = ['954bd69b391edc12d6a4a51a2dd1476543da5c6bbf05a95b59dc0dd6fd4c2969']
dependencies = [('M4', '1.4.18')]

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#IT4Innovations
#BS 2024
easyblock = 'ConfigureMake'
name = 'Autoconf'
version = '2.71'
homepage = 'http://www.gnu.org/software/autoconf/'
description = """Autoconf is an extensible package of M4 macros that produce shell scripts
to automatically configure software source code packages. These scripts can adapt the
packages to many kinds of UNIX-like systems without manual user intervention. Autoconf
creates a configuration script for a package from a template file that lists the
operating system features that the package can use, in the form of M4 macro calls."""
toolchain = {'name': 'foss', 'version': '2022b'}
source_urls = [GNU_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
checksums = ['954bd69b391edc12d6a4a51a2dd1476543da5c6bbf05a95b59dc0dd6fd4c2969']
#dependencies = [('M4', '1.4.18')]
sanity_check_paths = {
'files': [
"bin/%s" %
x for x in [
"autoconf",
"autoheader",
"autom4te",
"autoreconf",
"autoscan",
"autoupdate",
"ifnames"]],
'dirs': [],
}
moduleclass = 'devel'

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@ -0,0 +1,28 @@
# IT4Innovations 2024
# BS
easyblock = 'ConfigureMake'
name = 'Automake'
version = "1.15"
homepage = 'http://www.gnu.org/software/automake/automake.html'
description = "Automake: GNU Standards-local_compliant Makefile generator"
toolchain = SYSTEM
source_urls = ['https://mirror.checkdomain.de/gnu/automake/']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['608a97523f97db32f1f5d5615c98ca69326ced2054c9f82e65bade7fc4c9dea8']
dependencies = [
('Autoconf', '2.69'),
]
sanity_check_paths = {
'files': ['bin/automake', 'bin/aclocal'],
'dirs': []
}
moduleclass = 'devel'

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@ -0,0 +1,27 @@
# IT4Innovations 2018
easyblock = 'ConfigureMake'
name = 'Automake'
version = "1.16"
homepage = 'http://www.gnu.org/software/automake/automake.html'
description = "Automake: GNU Standards-local_compliant Makefile generator"
toolchain = SYSTEM
source_urls = ['https://mirror.checkdomain.de/gnu/automake/']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['608a97523f97db32f1f5d5615c98ca69326ced2054c9f82e65bade7fc4c9dea8']
dependencies = [
('Autoconf', '2.69'),
]
sanity_check_paths = {
'files': ['bin/automake', 'bin/aclocal'],
'dirs': []
}
moduleclass = 'devel'

27
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@ -0,0 +1,27 @@
# IT4Innovations
# BS 2024
easyblock = 'Bundle'
name = 'Autotools'
version = '20180311' # date of the most recent change
homepage = 'http://autotools.io'
description = """
This bundle collect the standard GNU build tools: Autoconf, Automake
and libtool
"""
toolchain = {'name': 'foss', 'version': '2022b'}
dependencies = [
('Autoconf', '2.69'), # 20120424
('Automake', '1.16.1'), # 20180311
('libtool', '2.4.6'), # 20150215
]
# Pure bundle -- no need to specify 'binutils' used when building GCCcore
# toolchain as build dependency
moduleclass = 'devel'

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# IT4Innovations
# LK 2024
# Dokoncit `make install` rucne, nejde bez ROOTa !!!
# /apps/all/apptainer/1.2.5/etc/apptainer/apptainer.conf nv=yes !!!
easyblock = 'ConfigureMake'
name = 'apptainer'
version = '1.2.5'
homepage = 'https://github.com/apptainer/apptainer'
description = "Apptainer is an open source container platform designed to be simple, fast, and secure. Many container platforms are available, but Apptainer is designed for ease-of-use on shared systems and in high performance computing (HPC) environments."
toolchain = SYSTEM
source_urls = ['https://github.com/apptainer/apptainer/releases/download/v%s/' % version]
sources = ['apptainer-%(version)s.tar.gz']
checksums = ['606b67ef97683e1420401718687d258b1034fdf2edae72eeacd0828dffbfc2c2']
builddependencies = [
('Go', '1.22.1'),
]
dependencies = [
('squashfs-tools', '4.3'),
]
osdependencies = [
('openssl-devel', 'libssl-dev', 'libopenssl-devel'),
]
skipsteps = ['configure']
prebuildopts = './mconfig --prefix=%(installdir)s --with-suid && '
buildopts = '-C ./builddir'
postinstallcmds = [
'echo "mksquashfs path = /apps/all/squashfs-tools/4.3/bin" >> %(installdir)s/etc/singularity/singularity.conf',
]
sanity_check_paths = {
'files': ['bin/apptainer'],
'dirs': ['bin', 'etc', 'libexec', 'var'],
}
moduleclass = 'tools'

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@ -0,0 +1,48 @@
# IT4Innovations
# LK 2024
# Dokoncit `make install` rucne, nejde bez ROOTa !!!
# /apps/all/apptainer/1.3.0/etc/apptainer/apptainer.conf nv=yes !!!
easyblock = 'ConfigureMake'
name = 'apptainer'
version = '1.3.0'
homepage = 'https://github.com/apptainer/apptainer'
description = "Apptainer is an open source container platform designed to be simple, fast, and secure. Many container platforms are available, but Apptainer is designed for ease-of-use on shared systems and in high performance computing (HPC) environments."
toolchain = SYSTEM
source_urls = ['https://github.com/apptainer/apptainer/releases/download/v%s/' % version]
sources = ['apptainer-%(version)s.tar.gz']
checksums = ['553731a0b4f166a8c5a675cfeee991310e55ad89187e22b80a79c298a749661f']
builddependencies = [
('Go', '1.22.1'),
]
dependencies = [
('squashfs-tools', '4.3'),
]
osdependencies = [
('openssl-devel', 'libssl-dev', 'libopenssl-devel'),
]
skipsteps = ['configure']
prebuildopts = './mconfig --prefix=%(installdir)s --with-suid && '
buildopts = '-C ./builddir'
postinstallcmds = [
'echo "mksquashfs path = /apps/all/squashfs-tools/4.3/bin" >> %(installdir)s/etc/singularity/singularity.conf',
]
sanity_check_paths = {
'files': ['bin/apptainer'],
'dirs': ['bin', 'etc', 'libexec', 'var'],
}
moduleclass = 'tools'

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# IT4Innovations
# LK 2024
# Dokoncit `make install` rucne, nejde bez ROOTa !!!
# /apps/all/apptainer/1.3.1/etc/apptainer/apptainer.conf nv=yes !!!
easyblock = 'ConfigureMake'
name = 'apptainer'
version = '1.3.1'
homepage = 'https://github.com/apptainer/apptainer'
description = "Apptainer is an open source container platform designed to be simple, fast, and secure. Many container platforms are available, but Apptainer is designed for ease-of-use on shared systems and in high performance computing (HPC) environments."
toolchain = SYSTEM
source_urls = ['https://github.com/apptainer/apptainer/releases/download/v%s/' % version]
sources = ['apptainer-%(version)s.tar.gz']
checksums = ['6956c689c4a8f148789c5c34b33c15ad8f3460b4cee3f48022119fd872eacee9']
builddependencies = [
('Go', '1.22.1'),
]
dependencies = [
('squashfs-tools', '4.6.1'),
]
osdependencies = [
('openssl-devel', 'libssl-dev', 'libopenssl-devel'),
]
skipsteps = ['configure']
prebuildopts = './mconfig --prefix=%(installdir)s --with-suid && '
buildopts = '-C ./builddir'
postinstallcmds = [
'echo "mksquashfs path = /apps/all/squashfs-tools/4.3/bin" >> %(installdir)s/etc/singularity/singularity.conf',
]
sanity_check_paths = {
'files': ['bin/apptainer'],
'dirs': ['bin', 'etc', 'libexec', 'var'],
}
moduleclass = 'tools'

1
b/BEEF/BEEF-0.1.1-intel-2020a.eb
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@ -17,6 +17,7 @@ toolchainopts = {'openmp': False, 'usempi': False}
source_urls = ['https://confluence.slac.stanford.edu/download/attachments/146704476']
sources = ['libbeef-%(version)s.tar.gz']
checksums = ['b6af622b74a4e55d637d8cd5027cfa850cf22fec53981c5732de5c40cc0a938a']
configopts = 'CC="$CC"'

32
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@ -0,0 +1,32 @@
# IT4Innovations
# MJ 2024
easyblock = 'Tarball'
name = 'Blender'
version = '4.0.2'
homepage = 'https://www.blender.org/'
description = """Blender is the free and open source 3D creation suite. It supports
the entirety of the 3D pipeline-modeling, rigging, animation, simulation, rendering,
compositing and motion tracking, even video editing and game creation."""
toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
source_urls = ['https://ftp.nluug.nl/pub/graphics/blender/release/Blender4.0/']
sources = ['blender-%(version)s-linux-x64.tar.xz']
checksums = ['5583a5588736da8858c522ef17fff5d73be59c47a6fe91ad29c6f3263e22086a']
postinstallcmds = [
'ml CUDA;"nvcc" -arch=sm_80 --cubin "%(installdir)s/4.0/scripts/addons/cycles/source/kernel/device/cuda/kernel.cu" -o "%(installdir)s/4.0/scripts/addons/cycles/lib/kernel_sm_80.cubin" -m64 --ptxas-options="-v" --use_fast_math -DNVCC -I"%(installdir)s/4.0/scripts/addons/cycles/source" -DWITH_NANOVDB',
'find %(installdir)s -executable -exec chmod +x {} \;',
]
modextrapaths = {'PATH': ''}
sanity_check_paths = {
'files': ["blender"],
'dirs': []
}
moduleclass = 'vis'

28
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@ -0,0 +1,28 @@
# IT4Innovations
# LK 2024
easyblock = 'EB_Boost'
name = 'Boost.Python-NumPy'
version = '1.83.0'
homepage = 'https://boostorg.github.io/python'
description = """Boost.Python is a C++ library which enables seamless interoperability between C++
and the Python programming language."""
toolchain = {'name': 'gfbf', 'version': '2023b'}
toolchainopts = {'pic': True}
source_urls = ['https://boostorg.jfrog.io/artifactory/main/release/%(version)s/source/']
sources = ['boost_1_83_0.tar.gz']
checksums = ['c0685b68dd44cc46574cce86c4e17c0f611b15e195be9848dfd0769a0a207628']
dependencies = [
('Boost', '1.83.0'),
('Python', '3.11.5'),
('SciPy-bundle', '2023.11'),
]
only_python_bindings = True
moduleclass = 'lib'

2
b/Boost/Boost-1.72.0-intel-2020a.eb
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@ -11,7 +11,7 @@ toolchainopts = {'pic': True, 'usempi': True}
source_urls = [SOURCEFORGE_SOURCE]
sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
checksums = ['c66e88d5786f2ca4dbebb14e06b566fb642a1a6947ad8cc9091f9f445134143f']
dependencies = [
('bzip2', '1.0.8'),

29
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@ -0,0 +1,29 @@
# IT4Innovations 2024
# BS
name = 'Boost'
version = '1.72.0'
versionsuffix = '-Python-%(pyver)s'
homepage = 'http://www.boost.org/'
description = """Boost provides free peer-reviewed portable C++ source libraries."""
toolchain = {'name': 'intel', 'version': '2021b'}
toolchainopts = {'pic': True, 'usempi': True}
source_urls = [SOURCEFORGE_SOURCE]
sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
checksums = ['c66e88d5786f2ca4dbebb14e06b566fb642a1a6947ad8cc9091f9f445134143f']
dependencies = [
('bzip2', '1.0.8'),
('zlib', '1.2.11'),
('Python', '3.9.6'),
]
configopts = '--without-libraries=python'
# also build boost_mpi
boost_mpi = True
moduleclass = 'devel'

27
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@ -0,0 +1,27 @@
# IT4Innovations 2024
# BS
name = 'Boost'
version = '1.72.0'
homepage = 'http://www.boost.org/'
description = """Boost provides free peer-reviewed portable C++ source libraries."""
toolchain = {'name': 'intel', 'version': '2021b'}
toolchainopts = {'pic': True, 'usempi': True}
source_urls = [SOURCEFORGE_SOURCE]
sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
checksums = ['c66e88d5786f2ca4dbebb14e06b566fb642a1a6947ad8cc9091f9f445134143f']
dependencies = [
('bzip2', '1.0.8'),
('zlib', '1.2.11'),
]
configopts = '--without-libraries=python'
# also build boost_mpi
boost_mpi = True
moduleclass = 'devel'

27
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@ -0,0 +1,27 @@
# IT4Innovations
# BS 2024
name = 'Boost'
version = '1.77.0'
homepage = 'http://www.boost.org/'
description = """Boost provides free peer-reviewed portable C++ source libraries."""
toolchain = {'name': 'foss', 'version': '2022b'}
toolchainopts = {'pic': True, 'usempi': True}
source_urls = ['https://boostorg.jfrog.io/artifactory/main/release/%(version)s/source/']
sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
checksums = ['5347464af5b14ac54bb945dc68f1dd7c56f0dad7262816b956138fc53bcc0131']
dependencies = [
('bzip2', '1.0.8', '', True),
('zlib', '1.2.11', '', True),
]
configopts = '--without-libraries=python'
# also build boost_mpi
boost_mpi = True
moduleclass = 'devel'

1
b/Boost/Boost-1.77.0-gompi-2021a.eb
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@ -11,6 +11,7 @@ toolchainopts = {'pic': True, 'usempi': True}
source_urls = ['https://boostorg.jfrog.io/artifactory/main/release/%(version)s/source/']
sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
checksums = ['5347464af5b14ac54bb945dc68f1dd7c56f0dad7262816b956138fc53bcc0131']
dependencies = [
('bzip2', '1.0.8', '', True),

37
b/Boost/Boost-1.77.0-intel-2021b-Python-3.9.6.eb Normal file
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@ -0,0 +1,37 @@
# IT4Innovations 2024
# BS
name = 'Boost'
version = '1.77.0'
versionsuffix = '-Python-3.9.6'
homepage = 'https://www.boost.org/'
description = """Boost provides free peer-reviewed portable C++ source libraries."""
toolchain = {'name': 'intel', 'version': '2021b'}
toolchainopts = {'pic': True}
source_urls = ['https://boostorg.jfrog.io/artifactory/main/release/%(version)s/source/']
sources = ['%%(namelower)s_%s.tar.gz' % '_'.join(version.split('.'))]
checksums = ['5347464af5b14ac54bb945dc68f1dd7c56f0dad7262816b956138fc53bcc0131']
dependencies = [
('Python', '3.9.6'),
('bzip2', '1.0.8'),
('zlib', '1.2.11'),
('XZ', '5.2.5'),
('ICU', '69.1'),
]
preconfigopts = "sed -i 's/-static//g' tools/build/src/engine/build.sh && "
# fix test_toolset function so it works correctly for intel-linux toolset;
# see also https://github.com/boostorg/build/issues/647
preconfigopts += "sed -i 's/{TOOLSET}/{B2_TOOLSET}/g' tools/build/src/engine/build.sh && "
configopts = '--with-python=$EBROOTPYTHON/bin/python'
# disable MPI, build Boost libraries with tagged layout
boost_mpi = False
tagged_layout = True
moduleclass = 'devel'

1
c/CMake/CMake-3.16.2.eb
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@ -13,6 +13,7 @@ toolchain = SYSTEM
source_urls = ['http://www.cmake.org/files/v%(version_major_minor)s']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['8c09786ec60ca2be354c29829072c38113de9184f29928eb9da8446a5f2ce6a9']
configopts = '-- -DCMAKE_USE_OPENSSL=1'

29
c/CMake/CMake-3.20.1-foss-2022b.eb Normal file
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@ -0,0 +1,29 @@
# IT4Innovations
# BS 2024
name = 'CMake'
version = '3.20.1'
homepage = 'https://www.cmake.org'
description = """
CMake, the cross-platform, open-source build system. CMake is a family of
tools designed to build, test and package software.
"""
toolchain = {'name': 'foss', 'version': '2022b'}
source_urls = ['https://www.cmake.org/files/v%(version_major_minor)s']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['3f1808b9b00281df06c91dd7a021d7f52f724101000da7985a401678dfe035b0']
dependencies = [
('ncurses', '6.2'),
('zlib', '1.2.11'),
('bzip2', '1.0.8'),
('cURL', '7.76.0'),
('libarchive', '3.7.2'),
('OpenSSL', '1.1', '', True),
]
moduleclass = 'devel'

39
c/CRYSTAL/CRYSTAL-17-intel-2020a-1.0.2.eb Normal file
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@ -0,0 +1,39 @@
# IT4Innovations
# LK 2024
easyblock = 'MakeCp'
name = 'CRYSTAL'
version = '17'
versionsuffix = '-1.0.2'
homepage = 'http://www.crystal.unito.it'
description = """The CRYSTAL package performs ab initio calculations of the ground state energy, energy
gradient, electronic wave function and properties of periodic systems. Hartree-Fock or Kohn-
Sham Hamiltonians (that adopt an Exchange-Correlation potential following the postulates of
Density-Functional Theory) can be used."""
toolchain = {'name': 'intel', 'version': '2020a'}
toolchainopts = {'usempi': True}
sources = ['crystal17_v1_0_2_Linux-ifort17_emt64_Pdistrib.tar.gz']
patches = ['crystal17_v1.0.2-intel-2019b.patch']
checksums = [
'38fec681f9f7852060e9ebca18f00289a36f049033a70ca4b2eee07e6ba72ede',
'6aa420695049f3ebcff9166501b69b8846977b67f7959c0c8e33cf0b0daa3916',
]
prebuildopts = "cd build && "
buildopts = 'all'
parallel = 1
files_to_copy = [(['bin/Linux-ifort17_XE_emt64/*/*'], 'bin')]
sanity_check_paths = {
'files': ['bin/crystal', 'bin/properties', 'bin/Pcrystal', 'bin/Pproperties'],
'dirs': [],
}
moduleclass = 'chem'

54
c/Clang/Clang-18.1.8-GCCcore-13.2.0-CUDA-12.24.0.eb Normal file
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@ -0,0 +1,54 @@
# IT4Innovations
# LK 2024
name = 'Clang'
version = '18.1.8'
versionsuffix = '-CUDA-12.4.0'
homepage = 'https://clang.llvm.org/'
description = """C, C++, Objective-C compiler, based on LLVM. Does not
include C++ standard library -- use libstdc++ from GCC."""
# Clang also depends on libstdc++ during runtime, but this dependency is
# already specified as the toolchain.
toolchain = {'name': 'GCCcore', 'version': '13.2.0'}
source_urls = ["https://github.com/llvm/llvm-project/releases/download/llvmorg-%(version)s"]
sources = [
'llvm-project-%(version)s.src.tar.xz',
]
checksums = [
{'llvm-project-18.1.8.src.tar.xz': '0b58557a6d32ceee97c8d533a59b9212d87e0fc4d2833924eb6c611247db2f2a'},
]
builddependencies = [
('CMake', '3.27.6'),
('Perl', '5.38.0'),
# Including Python bindings would require this as a runtime dep
('Python', '3.11.5'),
]
dependencies = [
# since Clang is a compiler, binutils is a runtime dependency too
('binutils', '2.40'),
('hwloc', '2.9.2'),
('libxml2', '2.11.5'),
('ncurses', '6.4'),
('GMP', '6.3.0'),
('Z3', '4.13.0'),
('CUDA', '12.4.0', '', True),
]
# enabling RTTI makes the flang compiler need to link to libc++ so instead of
# flang-new -flang-experimental-exec -fopenmp hello_openmp.f90
# you would need
# flang-new -flang-experimental-exec -fopenmp hello_openmp.f90 -l c++
enable_rtti = False
assertions = True
python_bindings = False
skip_all_tests = True
llvm_runtimes = ['libunwind', 'libcxx', 'libcxxabi']
llvm_projects = ['polly', 'lld', 'lldb', 'clang-tools-extra', 'flang']
moduleclass = 'compiler'

27
c/Critic2/Critic2-1.1stable-intel-2020b.eb Normal file
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@ -0,0 +1,27 @@
# IT4Innovations
# LK 2024
easyblock = 'ConfigureMake'
name = 'Critic2'
version = '1.1stable'
homepage = 'https://aoterodelaroza.github.io/critic2/'
description = """Critic2 is a program for the analysis of quantum mechanical
calculation results in molecules and periodic solids."""
toolchain = {'name': 'intel', 'version': '2020b'}
toolchainopts = {'extra_fflags': '-ffree-line-length-none'}
source_urls = ['https://github.com/aoterodelaroza/critic2/archive/refs/tags/']
sources = ['%(version)s.tar.gz']
checksums = ['e889fe7ca60c59e0e03f1dc27ed14dea0dc97cb63d3066a10b0ebe3e7b347042']
preconfigopts = 'autoreconf --force -i && '
sanity_check_paths = {
'files': ["bin/critic2"],
'dirs': ["bin"],
}
moduleclass = 'chem'

42
c/cURL/cURL-7.76.0-foss-2022b.eb Normal file
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@ -0,0 +1,42 @@
# IT4Innovations
# BS 2024
easyblock = 'ConfigureMake'
name = 'cURL'
version = '7.76.0'
homepage = 'https://curl.haxx.se'
description = """
libcurl is a free and easy-to-use client-side URL transfer library,
supporting DICT, FILE, FTP, FTPS, Gopher, HTTP, HTTPS, IMAP, IMAPS, LDAP,
LDAPS, POP3, POP3S, RTMP, RTSP, SCP, SFTP, SMTP, SMTPS, Telnet and TFTP.
libcurl supports SSL certificates, HTTP POST, HTTP PUT, FTP uploading, HTTP
form based upload, proxies, cookies, user+password authentication (Basic,
Digest, NTLM, Negotiate, Kerberos), file transfer resume, http proxy tunneling
and more.
"""
toolchain = {'name': 'foss', 'version': '2022b'}
source_urls = ['https://curl.haxx.se/download/']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['3b4378156ba09e224008e81dcce854b7ce4d182b1f9cfb97fe5ed9e9c18c6bd3']
dependencies = [
('zlib', '1.2.11'),
('OpenSSL', '1.1', '', True),
]
configopts = '--with-zlib'
# configopts += '--with-ssl=$EBROOTOPENSSL'
modextravars = {'CURL_INCLUDES': '%(installdir)s/include'}
sanity_check_paths = {
'files': ['bin/curl', 'lib/libcurl.a', 'lib/libcurl.%s' % SHLIB_EXT],
'dirs': ['lib/pkgconfig', 'include/curl'],
}
moduleclass = 'tools'

1
d/DFT-D4/DFT-D4-3.6.0-intel-2022b-Python-3.10.8.eb
View File

@ -28,6 +28,7 @@ checksums = [
builddependencies = [
('Ninja', '1.11.1'),
('Meson', '0.64.0'),
('CMake', '3.24.3'),
]
dependencies = [

48
d/DFT-D4/DFT-D4-3.6.0-intel-2023b-Python-3.11.5.eb Normal file
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@ -0,0 +1,48 @@
# IT4Innovations
# LK 2024
easyblock = 'MesonNinja'
name = 'DFT-D4'
version = '3.6.0'
versionsuffix = '-Python-%(pyver)s'
homepage = 'https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dftd4'
description = """Generally Applicable Atomic-Charge Dependent London Dispersion Correction."""
toolchain = {'name': 'intel', 'version': '2023b'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
else:
toolchainopts = {'usempi': True, 'pic': True}
source_urls = ['https://github.com/dftd4/dftd4/archive/refs/tags/']
sources = ['v%(version)s.tar.gz']
patches = ['DFT-D4-3.2.0-remove_module_id.patch']
checksums = [
'0e3e8d5f9e9e5414b9979967c074c953706053832e551d922c27599e7324bace', # v3.6.0.tar.gz
'8c3c81338cb57972580e4cf3db307aa2e44b8b3f6d1ba7ae24fa9d807490a93b', # DFT-D4-3.2.0-remove_module_id.patch
]
builddependencies = [
('Ninja', '1.11.1'),
('Meson', '1.2.3'),
('CMake', '3.27.6'),
]
dependencies = [
('Python', '3.11.5'),
('cffi', '1.15.1'),
]
configopts = '-Dpython=true -Dfortran_link_args=-qopenmp -Dapi_v2=true'
sanity_check_paths = {
'files': ['bin/dftd4', 'lib/libdftd4.a', 'lib/libdftd4.%s' % SHLIB_EXT, 'include/dftd4.mod'],
'dirs': [],
}
sanity_check_commands = ["dftd4 --version"]
moduleclass = 'chem'

5
d/Dakota/Dakota-6.15.0-foss-2021b.eb
View File

@ -14,7 +14,10 @@ toolchainopts = {'pic': True, 'usempi': True, 'optarch': False}
sources = ['%(namelower)s-%(version)s-public-src-cli.tar.gz']
source_urls = ['https://dakota.sandia.gov/sites/default/files/distributions/public/']
checksums = ['47136b14a86143d0038735638da4578e']
checksums = [
'b6d971b7d6fe913aa64fef29cf8fcf55d0e5339f9f55fb164e3cc38716b48f61',
'6bc07bddfe1fa058184bab592b5a68db71c43f42662493b22417659cfbf0b701'
]
patches = ['Dakota-6.15.0-fix_lapack_detection.patch']
builddependencies = [('CMake', '3.21.1')]

5
d/Dakota/Dakota-6.15.0-intel-2021b.eb
View File

@ -14,7 +14,10 @@ toolchainopts = {'pic': True, 'usempi': True, 'opt': False}
sources = ['%(namelower)s-%(version)s-public-src-cli.tar.gz']
source_urls = ['https://dakota.sandia.gov/sites/default/files/distributions/public/']
checksums = ['47136b14a86143d0038735638da4578e']
checksums = [
'b6d971b7d6fe913aa64fef29cf8fcf55d0e5339f9f55fb164e3cc38716b48f61',
'6bc07bddfe1fa058184bab592b5a68db71c43f42662493b22417659cfbf0b701',
]
patches = ['Dakota-6.15.0-fix_lapack_detection.patch']
builddependencies = [('CMake', '3.21.1')]

29
e/ELPA/ELPA-2019.11.001-intel-2021a.eb Normal file
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@ -0,0 +1,29 @@
#IT4Innovations
#LK 2024
name = 'ELPA'
version = '2019.11.001'
homepage = 'https://elpa.mpcdf.mpg.de'
description = """Eigenvalue SoLvers for Petaflop-Applications ."""
toolchain = {'name': 'intel', 'version': '2021a'}
toolchainopts = {'openmp': True, 'usempi': True}
source_urls = ['https://elpa.mpcdf.mpg.de/software/tarball-archive/Releases/%(version)s/']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['10374a8f042e23c7e1094230f7e2993b6f3580908a213dbdf089792d05aff357']
builddependencies = [
('Autotools', '20210128'),
# remove_xcompiler script requires 'python' command,
# manual_cpp script requires 'python' command and is not compatible yet with Python 3
# ('Python', '2.7.18'),
]
# When building in parallel, the file test_setup_mpi.mod is sometimes
# used before it is built, leading to an error. This must be a bug in
# the makefile affecting parallel builds.
maxparallel = 1
moduleclass = 'math'

60
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@ -0,0 +1,60 @@
##
# This file is an EasyBuild reciPY as per https://github.com/easybuilders/easybuild
#
# Authors:: Inge Gutheil <i.gutheil@fz-juelich.de>, Alan O'Cais <a.ocais@fz-juelich.de>
# License:: MIT/GPL
#
##
name = 'ELPA'
version = '2023.11.001'
homepage = 'https://elpa.mpcdf.mpg.de/'
description = """Eigenvalue SoLvers for Petaflop-Applications."""
toolchain = {'name': 'intel', 'version': '2023b'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
toolchainopts = {'usempi': True, 'openmp': True, 'optarch': 'march=core-avx2'}
else:
toolchainopts = {'usempi': True, 'openmp': True}
source_urls = ['https://gitlab.mpcdf.mpg.de/elpa/elpa/-/archive/new_release_%(version)s/']
sources = ['elpa-new_release_%(version)s.tar.gz']
patches = [
'%(name)s-2023.05.001_fix_hardcoded_perl_path.patch',
'%(name)s-2023.05.001_fix_AVX512_support.patch',
]
checksums = [
{'%(namelower)s-new_release_%(version)s.tar.gz':
'b8dd04e238dac23c1e910e8862370b1779b239eae4b871c9966bee578d40c750'},
{'%(name)s-2023.05.001_fix_hardcoded_perl_path.patch':
'0548105065777a2ed07dde306636251c4f96e555a801647564de37d1ddd7b0b5'},
{'%(name)s-2023.05.001_fix_AVX512_support.patch':
'ecf08b64fe1da432a218040fa45d4ecfbb3269d58cb018b12da5a2d854bf96be'},
]
builddependencies = [
('Autotools', '20220317'),
# remove_xcompiler script requires 'python' command,
('Python', '3.11.5'),
('Perl', '5.38.0'),
]
preconfigopts = './autogen.sh && '
preconfigopts += 'export LDFLAGS="-lm $LDFLAGS" && '
preconfigopts += 'autoreconf && '
# If the build is running in a batch job, make sure Intel libmpi does
# not try to use Slurm to run the MPI_THREAD test code that ELPA's
# configure is running without "mpirun".
preconfigopts += 'unset SLURM_JOBID && unset SLURM_NODELIST && unset I_MPI_PMI_LIBRARY && '
configopts = '--without-threading-support-check-during-build '
# When building in parallel, the file test_setup_mpi.mod is sometimes
# used before it is built, leading to an error. This must be a bug in
# the makefile affecting parallel builds.
maxparallel = 1
moduleclass = 'math'

25
f/FFTW.MPI/FFTW.MPI-3.3.10-NVHPC-24.1-CUDA-12.4.0.eb Normal file
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@ -0,0 +1,25 @@
# IT4Innovations
# LK 2024
name = 'FFTW.MPI'
version = '3.3.10'
homepage = 'https://www.fftw.org'
description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
in one or more dimensions, of arbitrary input size, and of both real and complex data."""
toolchain = {'name': 'NVHPC', 'version': '24.1-CUDA-12.4.0'}
toolchainopts = {'pic': True}
source_urls = [homepage]
sources = ['fftw-%(version)s.tar.gz']
checksums = ['56c932549852cddcfafdab3820b0200c7742675be92179e59e6215b340e26467']
dependencies = [
('FFTW', '3.3.10'),
('OpenMPI', '4.1.6'),
]
runtest = 'check'
moduleclass = 'numlib'

25
f/FFTW.MPI/FFTW.MPI-3.3.10-NVHPC-24.3-CUDA-12.3.0.eb Normal file
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@ -0,0 +1,25 @@
# IT4Innovations
# LK 2024
name = 'FFTW.MPI'
version = '3.3.10'
homepage = 'https://www.fftw.org'
description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
in one or more dimensions, of arbitrary input size, and of both real and complex data."""
toolchain = {'name': 'NVHPC', 'version': '24.3-CUDA-12.3.0'}
toolchainopts = {'pic': True}
source_urls = [homepage]
sources = ['fftw-%(version)s.tar.gz']
checksums = ['56c932549852cddcfafdab3820b0200c7742675be92179e59e6215b340e26467']
dependencies = [
('FFTW', '3.3.10'),
('OpenMPI', '4.1.6'),
]
runtest = 'check'
moduleclass = 'numlib'

27
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@ -0,0 +1,27 @@
# IT4Innovations
# LK 2024
name = 'FFTW'
version = '3.3.10'
homepage = 'https://www.fftw.org'
description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
in one or more dimensions, of arbitrary input size, and of both real and complex data."""
toolchain = {'name': 'NVHPC', 'version': '24.1-CUDA-12.4.0'}
toolchainopts = {'pic': True}
source_urls = [homepage]
sources = [SOURCELOWER_TAR_GZ]
checksums = ['56c932549852cddcfafdab3820b0200c7742675be92179e59e6215b340e26467']
dependencies = [
('CUDA', '12.4.0', '', True),
]
# Does not work with nvc
with_quad_prec = False
runtest = 'check'
moduleclass = 'numlib'

27
f/FFTW/FFTW-3.3.10-NVHPC-24.3-CUDA-12.3.0.eb Normal file
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@ -0,0 +1,27 @@
# IT4Innovations
# LK 2024
name = 'FFTW'
version = '3.3.10'
homepage = 'https://www.fftw.org'
description = """FFTW is a C subroutine library for computing the discrete Fourier transform (DFT)
in one or more dimensions, of arbitrary input size, and of both real and complex data."""
toolchain = {'name': 'NVHPC', 'version': '24.3-CUDA-12.3.0'}
toolchainopts = {'pic': True}
source_urls = [homepage]
sources = [SOURCELOWER_TAR_GZ]
checksums = ['56c932549852cddcfafdab3820b0200c7742675be92179e59e6215b340e26467']
dependencies = [
('CUDA', '12.3.0', '', True),
]
# Does not work with nvc
with_quad_prec = False
runtest = 'check'
moduleclass = 'numlib'

1
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@ -12,6 +12,7 @@ toolchainopts = {'pic': True}
source_urls = [homepage]
sources = [SOURCELOWER_TAR_GZ]
checksums = ['6113262f6e92c5bd474f2875fa1b01054c4ad5040f6b0da7c03c98821d9ae303']
# no quad precision, requires GCC v4.6 or higher
# see also

31
f/Firefox/Firefox-127.0.1.eb Normal file
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@ -0,0 +1,31 @@
# IT4Innovations
# LK 2024
easyblock = 'Tarball'
name = 'Firefox'
version = '127.0.1'
homepage = 'https://www.mozilla.org/en-US/firefox/new/'
description = """Firefox is a free, open source Web browser for Windows, Linux and Mac OS X. It is based on the Mozilla code
base and offers customization options and features such as its capability to block pop-up windows, tabbed browsing, privacy
and security measures, smart searching, and RSS live bookmarks."""
toolchain = SYSTEM
source_urls = [
'https://ftp.mozilla.org/pub/firefox/releases/%(version)s/linux-x86_64/en-US/']
sources = [SOURCELOWER_TAR_BZ2]
checksums = ['57564e6219f8f79418ba49d1e7a6edf44f8e253f777d0ae7de7dbff200c3d5f4']
sanity_check_paths = {
'files': ['firefox'],
'dirs': []
}
# add the installation dir to PATH
modextrapaths = {
'PATH': "",
}
moduleclass = 'tools'

1
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@ -18,6 +18,7 @@ toolchain = SYSTEM
source_urls = [
'https://ftp.mozilla.org/pub/firefox/releases/%(version)s/linux-x86_64/en-US/']
sources = [SOURCELOWER_TAR_BZ2]
checksums = ['a4b439e28274feb4bf5494ba180143e6b8617428a63d11fa2fd0e650dda41908']
sanity_check_paths = {
'files': ['firefox'],

44
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@ -0,0 +1,44 @@
# IT4Innovations
# !!! --include-easyblocks /apps/easybuild/it4i-easyblocks/easyblocks/a/allineabase.py !!!
# LK 2024
easyblock = 'AllineaBase'
name = 'Forge'
version = "23.1.2"
homepage = 'http://www.allinea.com/products/develop-allinea-forge'
description = """Allinea Forge is the local_complete toolsuite for software development
- with everything needed to debug, profile, optimize, edit and build C, C++
and FORTRAN applications on Linux for high performance - from single threads through
to local_complex parallel HPC codes with MPI, OpenMP, threads or CUDA.
"""
toolchain = SYSTEM
source_urls = ['https://downloads.linaroforge.com/23.1.2/']
sources = ['linaro-forge-%(version)s-linux-x86_64.tar']
checksums = ['675d2d8e4510afefa0405eecb46ac8bf440ff35a5a40d5507dc12d29678a22bf']
skipsteps = ['configure', 'build']
postinstallcmds = [
'ln -s /apps/licenses/Arm/Licence %(installdir)s/licences/Licence.16312',
'ln -s /apps/licenses/PerformanceReports/Licence %(installdir)s/licences/Licence.16313',
]
sanity_check_paths = {
'files': [
'bin/ddt-client',
'bin/map',
'bin/ddt',
#'bin/ddt-debugger',
#'bin/ddt-debugger-ll',
#'bin/ddt-debugger-mps',
'bin/ddt-mpirun',
'bin/forge',
'bin/make-profiler-libraries'],
'dirs': ['lib'],
}
moduleclass = 'debugger'

35
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@ -0,0 +1,35 @@
# IT4Innovations
# LK 2024
easyblock = 'ConfigureMake'
name = 'ffnvcodec'
version = '11.1.5.2'
homepage = 'https://git.videolan.org/?p=ffmpeg/nv-codec-headers.git'
description = """FFmpeg nvidia headers. Adds support for nvenc and nvdec. Requires Nvidia GPU and drivers to be present
(picked up dynamically)."""
toolchain = SYSTEM
sources = [{
'git_config': {
'url': 'https://git.videolan.org/git/ffmpeg/',
'repo_name': 'nv-codec-headers',
'tag': 'n%(version)s',
},
'filename': SOURCE_TAR_GZ,
}]
checksums = ['4f89ae923c20d9e2a9175b3c5b2c8cc5df1e076c2f3899227d3b8a9d89eafcc8']
skipsteps = ['configure']
preinstallopts = 'sed -i "s|PREFIX =.*|PREFIX ?= %(installdir)s|" Makefile && '
sanity_check_paths = {
'files': ['include/ffnvcodec/nvEncodeAPI.h', 'lib/pkgconfig/ffnvcodec.pc'],
'dirs': [],
}
moduleclass = 'lib'

35
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@ -0,0 +1,35 @@
# IT4Innovations
# LK 2024
easyblock = 'ConfigureMake'
name = 'ffnvcodec'
version = '12.0.16.0'
homepage = 'https://git.videolan.org/?p=ffmpeg/nv-codec-headers.git'
description = """FFmpeg nvidia headers. Adds support for nvenc and nvdec. Requires Nvidia GPU and drivers to be present
(picked up dynamically)."""
toolchain = SYSTEM
sources = [{
'git_config': {
'url': 'https://git.videolan.org/git/ffmpeg/',
'repo_name': 'nv-codec-headers',
'tag': 'n%(version)s',
},
'filename': SOURCE_TAR_GZ,
}]
checksums = ['8e00b2954b673195588966fcdcd3071faaa27ba7217770901800b9d9dda1d546']
skipsteps = ['configure']
preinstallopts = 'sed -i "s|PREFIX =.*|PREFIX ?= %(installdir)s|" Makefile && '
sanity_check_paths = {
'files': ['include/ffnvcodec/nvEncodeAPI.h', 'lib/pkgconfig/ffnvcodec.pc'],
'dirs': [],
}
moduleclass = 'lib'

35
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@ -0,0 +1,35 @@
# IT4Innovations
# LK 2024
easyblock = 'ConfigureMake'
name = 'ffnvcodec'
version = '12.1.14.0'
homepage = 'https://git.videolan.org/?p=ffmpeg/nv-codec-headers.git'
description = """FFmpeg nvidia headers. Adds support for nvenc and nvdec. Requires Nvidia GPU and drivers to be present
(picked up dynamically)."""
toolchain = SYSTEM
sources = [{
'git_config': {
'url': 'https://git.videolan.org/git/ffmpeg/',
'repo_name': 'nv-codec-headers',
'tag': 'n%(version)s',
},
'filename': SOURCE_TAR_GZ,
}]
checksums = ['3a343666ee2d002b637fec7a9e22e9d6b908092866f56bcb49dadab3119ec97a']
skipsteps = ['configure']
preinstallopts = 'sed -i "s|PREFIX =.*|PREFIX ?= %(installdir)s|" Makefile && '
sanity_check_paths = {
'files': ['include/ffnvcodec/nvEncodeAPI.h', 'lib/pkgconfig/ffnvcodec.pc'],
'dirs': [],
}
moduleclass = 'lib'

28
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@ -0,0 +1,28 @@
# IT4Innovations
# BS 2024
easyblock = 'Bundle'
name = 'GCC'
version = '13.2.0'
local_local_local_binutilsver = '2.32'
versionsuffix = '-%s' % local_local_local_binutilsver
homepage = 'https://gcc.gnu.org/'
description = """The GNU Compiler Collection includes front ends for C, C++, Objective-C, Fortran, Java, and Ada,
as well as libraries for these languages (libstdc++, libgcj,...)."""
toolchain = {'name': 'foss', 'version': '2022b'}
dependencies = [
('GCCcore', version),
# local_binutils built on top of GCCcore, which was built on top of (dummy-built) local_binutils
('binutils', local_local_local_binutilsver, '', ('GCCcore', version)),
]
altroot = 'GCCcore'
altversion = 'GCCcore'
# this bundle serves as a local_compiler-only toolchain, so it should be marked as local_compiler (important for HMNS)
moduleclass = 'compiler'

52
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@ -0,0 +1,52 @@
# IT4Innovations
# BS 2024
easyblock = 'EB_GCC'
name = 'GCCcore'
version = '13.2.0'
homepage = 'https://gcc.gnu.org/'
description = """The GNU Compiler Collection includes front ends for C, C++, Objective-C, Fortran, Java, and Ada,
as well as libraries for these languages (libstdc++, libgcj,...)."""
toolchain = {'name': 'foss', 'version': '2022b'}
local_local_mpfr_version = '4.0.2'
source_urls = [
'https://ftpmirror.gnu.org/gnu/gcc/gcc-%(version)s', # GCC auto-resolving HTTP mirror
'https://ftpmirror.gnu.org/gnu/gmp', # idem for GMP
'https://ftpmirror.gnu.org/gnu/mpfr', # idem for MPFR
'https://ftpmirror.gnu.org/gnu/mpc', # idem for MPC
'ftp://gcc.gnu.org/pub/gcc/infrastructure/', # GCC dependencies
'http://gcc.cybermirror.org/infrastructure/', # HTTP mirror for GCC dependencies
'http://isl.gforge.inria.fr/', # original HTTP source for ISL
]
sources = [
'gcc-%(version)s.tar.gz',
'gmp-6.1.2.tar.bz2',
'mpfr-%s.tar.bz2' % local_local_mpfr_version,
'mpc-1.1.0.tar.gz',
'isl-0.21.tar.bz2',
]
patches = ['GCCcore-6.2.0-fix-find-isl.patch']
checksums = [
'a931a750d6feadacbeecb321d73925cd5ebb6dfa7eff0802984af3aef63759f4', # gcc-9.2.0.tar.gz
'5275bb04f4863a13516b2f39392ac5e272f5e1bb8057b18aec1c9b79d73d8fb2', # gmp-6.1.2.tar.bz2
'c05e3f02d09e0e9019384cdd58e0f19c64e6db1fd6f5ecf77b4b1c61ca253acc', # mpfr-4.0.2.tar.bz2
'6985c538143c1208dcb1ac42cedad6ff52e267b47e5f970183a3e75125b43c2e', # mpc-1.1.0.tar.gz
'd18ca11f8ad1a39ab6d03d3dcb3365ab416720fcb65b42d69f34f51bf0a0e859', # isl-0.21.tar.bz2
'5ad909606d17d851c6ad629b4fddb6c1621844218b8d139fed18c502a7696c68', # GCCcore-6.2.0-fix-find-isl.patch
]
builddependencies = [
('M4', '1.4.18', '', True),
('binutils', '2.40'),
]
languages = ['c', 'c++', 'fortran']
withisl = True
moduleclass = 'compiler'

55
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@ -0,0 +1,55 @@
# IT4Innovations
# LK 2024
easyblock = 'ConfigureMake'
name = 'GDRCopy'
version = '2.4.1'
homepage = 'https://github.com/NVIDIA/gdrcopy'
description = "A low-latency GPU memory copy library based on NVIDIA GPUDirect RDMA technology."
toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
toolchainopts = {'pic': True}
github_account = 'NVIDIA'
source_urls = [GITHUB_SOURCE]
sources = ['v%(version)s.tar.gz']
checksums = ['faa7e816e9bad3301e53d6721457f7ef5ab42b7aa3b01ffda51f8e5620bb20ed']
builddependencies = [
('binutils', '2.39'),
('Autotools', '20220317'),
('pkgconf', '1.9.3'),
]
# This easyconfig only installs the library of GDRCopy. Please keep in mind
# that GDRCopy also needs the following kernel modules at runtime:
#
# 1. Kernel module for GDRCopy: improves Host to GPU communication
# https://github.com/NVIDIA/gdrcopy
# RPM: 'gdrcopy-kmod', DEB: 'gdrdrv-dkms'
# Requirements: version of GDRCopy kernel module (gdrdrv.ko) >= 2.0
#
# 2. (optional) Kernel module for GPUDirect RDMA: improves GPU to GPU communication
# https://github.com/Mellanox/nv_peer_memory
# RPM: 'nvidia_peer_memory'
# Requirements: Mellanox HCA with MLNX_OFED 2.1
#
# These kernel modules are not listed as system dependencies to lower the system
# requirements to build this easyconfig, as they are not needed for the build.
skipsteps = ['configure']
local_envopts = "prefix=%(installdir)s"
prebuildopts = "PATH=$PATH:/sbin " # ensures that ldconfig is found
buildopts = "config lib %s" % local_envopts
install_cmd = "make lib_install"
installopts = local_envopts
sanity_check_paths = {
'files': ['lib/libgdrapi.%s' % SHLIB_EXT],
'dirs': ['include'],
}
moduleclass = 'lib'

7
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@ -13,8 +13,13 @@ toolchainopts = {'pic': True, 'precise': True}
sources = [SOURCELOWER_TAR_BZ2]
source_urls = ['http://ftp.gnu.org/gnu/gmp']
checksums = ['914ee417b4607c75c95b53bc73a0599de4157c7d6a32e849e80f24e40fb64181']
builddependencies = [
('Autotools', '20150215'),
#('Autotools', '20150215'),
('Autoconf', '2.69'),
('Automake', '1.16.1'),
('libtool', '2.4.6'),
]
# enable C++ interface

48
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@ -0,0 +1,48 @@
# IT4Innovations
# BS 2024
easyblock = 'MesonNinja'
name = 'GObject-Introspection'
version = '1.74.0'
versionsuffix = '-Python-%(pyver)s'
homepage = 'https://gi.readthedocs.io/en/latest/'
description = """GObject introspection is a middleware layer between C libraries
(using GObject) and language bindings. The C library can be scanned at
compile time and generate a metadata file, in addition to the actual
native C library. Then at runtime, language bindings can read this
metadata and automatically provide bindings to call into the C library."""
toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
source_urls = [FTPGNOME_SOURCE]
sources = [SOURCELOWER_TAR_XZ]
checksums = ['eac05a63091c81adfdc8ef34820bcc7e7778c5b9e34734d344fc9e69ddf4fc82']
builddependencies = [
('binutils', '2.39'),
('pkg-config', '0.29.2'),
('Meson', '0.64.1', '-Python-3.10.8'),
('Ninja', '1.11.1'),
('flex', '2.6.4'),
('Bison', '3.8.2'),
('cairo', '1.17.4'),
]
dependencies = [
('Python', '3.10.8'),
('GLib', '2.75.0'),
('libffi', '3.4.4'),
('util-linux', '2.38.1'),
]
preconfigopts = "env GI_SCANNER_DISABLE_CACHE=true "
sanity_check_paths = {
'files': ['bin/g-ir-%s' % x for x in ['annotation-tool', 'compiler', 'generate', 'scanner']] +
['lib/libgirepository-1.0.' + SHLIB_EXT],
'dirs': ['include', 'share']
}
moduleclass = 'devel'

2
g/GPAW/GPAW-23.9.1-intel-2022a.eb
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@ -12,7 +12,7 @@ description = """GPAW is a density-functional theory (DFT) Python code based on
atom-centered basis-functions."""
toolchain = {'name': 'intel', 'version': '2022a'}
toolchainopts = {'usempi': True, 'openmp': False}
toolchainopts = {'usempi': True, 'openmp': True}
source_urls = [PYPI_LOWER_SOURCE]
sources = [SOURCELOWER_TAR_GZ]

54
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@ -0,0 +1,54 @@
# IT4Innovations
# LK 2024
easyblock = "PythonPackage"
name = 'GPAW'
version = '24.6.0'
_aseversion = '3.23.0'
versionsuffix = '-ASE-' + _aseversion
homepage = 'https://wiki.fysik.dtu.dk/gpaw/'
description = """GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW)
method and the atomic simulation environment (ASE). It uses real-space uniform grids and multigrid methods or
atom-centered basis-functions."""
toolchain = {'name': 'intel', 'version': '2023a'}
toolchainopts = {'usempi': True, 'openmp': True}
source_urls = [PYPI_LOWER_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
patches = [
('GPAW-20.1.0-Add-Easybuild-configuration-files.patch', 1),
]
checksums = [
{'gpaw-24.6.0.tar.gz': 'fb48ef0db48c0e321ce5967126a47900bba20c7efb420d6e7b5459983bd8f6f6'},
{'GPAW-20.1.0-Add-Easybuild-configuration-files.patch':
'2b337399479bf018a86156ed073dd7a78ec8c0df1f28b015f9284c6bf9fa5f15'},
]
dependencies = [
('Python', '3.11.3'),
('Python-bundle-PyPI', '2023.06'),
('SciPy-bundle', '2023.07'),
('ASE', _aseversion),
('libxc', '6.2.2'),
('ELPA', '2023.05.001'),
('PyYAML', '6.0'),
('GPAW-setups', '24.1.0', '', SYSTEM),
]
prebuildopts = 'GPAW_CONFIG=doc/platforms/Linux/EasyBuild/config_intel.py'
preinstallopts = prebuildopts
download_dep_fail = True
use_pip = True
sanity_pip_check = True
sanity_check_paths = {
'files': ['bin/gpaw%s' % x for x in ['', '-analyse-basis', '-basis', '-plot-parallel-timings',
'-runscript', '-setup', '-upfplot']],
'dirs': ['lib/python%(pyshortver)s/site-packages']
}
moduleclass = 'chem'

39
g/GROMACS/GROMACS-2023.4-ORCA-5.0.1-OpenMPI-4.1.1-double-precision.eb Normal file
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@ -0,0 +1,39 @@
# IT4Innovations
# BS 2024
easyblock = 'CMakeMake'
name = 'GROMACS'
version = '2023.4'
versionsuffix = '-ORCA-5.0.1-double-precision'
homepage = 'http://www.gromacs.org'
description = """GROMACS is a versatile package to perform molecular dynamics,
i.e. simulate the Newtonian equations of motion for systems with hundreds to millions of particles."""
toolchain = {'name': 'gompi', 'version': '2020c'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2'}
else:
toolchainopts = {'openmp': True, 'usempi': True}
source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/', 'https://ftp.gromacs.org/pub/gromacs/']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['4034a8b5ceca56b193afcc5f598824fd']
builddependencies = [
('CMake', '3.18.4'),
('libxml2', '2.9.10'),
]
dependencies = [
('Boost', '1.74.0'),
('FFTW', '3.3.8', '', True),
('ORCA', '5.0.1', '-OpenMPI-4.1.1', True),
]
configopts = '-DGMX_DOUBLE=ON -DGMX_MPI=ON'
moduleclass = 'bio'

77
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@ -0,0 +1,77 @@
# IT4Innovations
# BS 2024
name = 'GROMACS'
version = '2023.4'
versionsuffix = '-CUDA-%(cudaver)s-double-precision'
homepage = 'https://www.gromacs.org'
description = """
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the
Newtonian equations of motion for systems with hundreds to millions of
particles.
This is a GPU enabled build, containing both MPI and threadMPI binaries.
It also contains the gmxapi extension for the single precision MPI build.
"""
toolchain = {'name': 'foss', 'version': '2022a'}
toolchainopts = {'openmp': True, 'usempi': True}
source_urls = [
'https://ftp.gromacs.org/pub/gromacs/',
'ftp://ftp.gromacs.org/pub/gromacs/',
]
sources = [SOURCELOWER_TAR_GZ]
#patches = [
# 'GROMACS-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch',
# 'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch',
#]
checksums = [
'e5d6c4d9e7ccacfaccb0888619bd21b5ea8911f82b410e68d6db5d40f695f231',
# '7f41bda16c9c2837624265dda4be252f655d1288ddc4486b1a2422af30d5d199',
# '6df844bb3bbc51180446a3595c61a4ef195e5f975533a04cef76841aa763aec1',
]
builddependencies = [
('CMake', '3.24.3'),
('scikit-build', '0.15.0'),
]
dependencies = [
('CUDA', '12.0.0', '', SYSTEM),
('UCX-CUDA', '1.12.1', '-CUDA-%(cudaver)s'),
('Python', '3.10.4'),
('SciPy-bundle', '2022.05'),
('networkx', '2.8.4'),
]
double_precision = "ON"
#configopts = '-DGMX_DOUBLE=on -DGMX_MPI=on'
exts_defaultclass = 'PythonPackage'
exts_default_options = {
'source_urls': [PYPI_SOURCE],
'use_pip': True,
'download_dep_fail': True,
'sanity_pip_check': True,
}
exts_list = [
('gmxapi', '0.4.2', {
'preinstallopts': 'export CMAKE_ARGS="-DGMX_DOUBLE=on ' + '-DGMX_MPI=on ' +
'-Dgmxapi_ROOT=%(installdir)s ' +
'-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ',
'source_tmpl': 'gromacs-2023.4.tar.gz',
'start_dir': 'python_packaging/gmxapi',
'checksums': ['4ec8f8d0c7af76b13f8fd16db8e2c120e749de439ae9554d9f653f812d78d1cb'],
}),
]
modextrapaths = {
'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
}
moduleclass = 'bio'

75
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@ -0,0 +1,75 @@
# IT4Innovations
# BS 2024
name = 'GROMACS'
version = '2023.4'
versionsuffix = '-CUDA-%(cudaver)s-v2'
homepage = 'https://www.gromacs.org'
description = """
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the
Newtonian equations of motion for systems with hundreds to millions of
particles.
This is a GPU enabled build, containing both MPI and threadMPI binaries.
It also contains the gmxapi extension for the single precision MPI build.
"""
toolchain = {'name': 'foss', 'version': '2022a'}
toolchainopts = {'openmp': True, 'usempi': True}
source_urls = [
'https://ftp.gromacs.org/pub/gromacs/',
'ftp://ftp.gromacs.org/pub/gromacs/',
]
sources = [SOURCELOWER_TAR_GZ]
patches = [
'GROMACS-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch',
'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch',
]
checksums = [
{'gromacs-2023.4.tar.gz': '4034a8b5ceca56b193afcc5f598824fd'},
{'GROMACS-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch':
'7f41bda16c9c2837624265dda4be252f655d1288ddc4486b1a2422af30d5d199'},
{'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch':
'6df844bb3bbc51180446a3595c61a4ef195e5f975533a04cef76841aa763aec1'},
]
builddependencies = [
('CMake', '3.24.3'),
('scikit-build', '0.15.0'),
]
dependencies = [
('CUDA', '12.0.0', '', SYSTEM),
('UCX-CUDA', '1.12.1', '-CUDA-%(cudaver)s'),
('Python', '3.10.4'),
('SciPy-bundle', '2022.05'),
('networkx', '2.8.4'),
]
exts_defaultclass = 'PythonPackage'
exts_default_options = {
'source_urls': [PYPI_SOURCE],
'use_pip': True,
'download_dep_fail': True,
'sanity_pip_check': True,
}
exts_list = [
('gmxapi', '0.4.2', {
'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' +
'-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ',
'source_tmpl': 'gromacs-2023.4.tar.gz',
'start_dir': 'python_packaging/gmxapi',
'checksums': ['4ec8f8d0c7af76b13f8fd16db8e2c120e749de439ae9554d9f653f812d78d1cb'],
}),
]
modextrapaths = {
'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
}
moduleclass = 'bio'

77
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@ -0,0 +1,77 @@
# IT4Innovations
# BS 2024
name = 'GROMACS'
version = '2023.4'
versionsuffix = '-CUDA-%(cudaver)s'
homepage = 'https://www.gromacs.org'
description = """
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the
Newtonian equations of motion for systems with hundreds to millions of
particles.
This is a GPU enabled build, containing both MPI and threadMPI binaries.
It also contains the gmxapi extension for the single precision MPI build.
"""
toolchain = {'name': 'foss', 'version': '2022a'}
toolchainopts = {'openmp': True, 'usempi': True}
source_urls = [
'https://ftp.gromacs.org/pub/gromacs/',
'ftp://ftp.gromacs.org/pub/gromacs/',
]
sources = [SOURCELOWER_TAR_GZ]
patches = [
'GROMACS-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch',
'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch',
]
checksums = [
{'gromacs-2023.4.tar.gz': '4034a8b5ceca56b193afcc5f598824fd'},
{'GROMACS-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch':
'7f41bda16c9c2837624265dda4be252f655d1288ddc4486b1a2422af30d5d199'},
{'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch':
'6df844bb3bbc51180446a3595c61a4ef195e5f975533a04cef76841aa763aec1'},
]
builddependencies = [
('CMake', '3.24.3'),
('scikit-build', '0.15.0'),
]
dependencies = [
('CUDA', '12.0.0', '', SYSTEM),
('UCX-CUDA', '1.12.1', '-CUDA-%(cudaver)s'),
('Python', '3.10.4'),
('SciPy-bundle', '2022.05'),
('networkx', '2.8.4'),
]
exts_defaultclass = 'PythonPackage'
exts_default_options = {
'source_urls': [PYPI_SOURCE],
'use_pip': True,
'download_dep_fail': True,
'sanity_pip_check': True,
}
exts_list = [
('gmxapi', '0.4.2', {
'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' +
'-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ',
'source_tmpl': 'gromacs-2023.4.tar.gz',
'start_dir': 'python_packaging/gmxapi',
'checksums': ['4ec8f8d0c7af76b13f8fd16db8e2c120e749de439ae9554d9f653f812d78d1cb'],
}),
]
modextrapaths = {
'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
}
configopts = '-DGMX_MPI=on'
moduleclass = 'bio'

75
g/GROMACS/GROMACS-2023.4-foss-2022a-double-precision-test.eb Normal file
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@ -0,0 +1,75 @@
# IT4Innovations
# BS 2024
name = 'GROMACS'
version = '2023.4'
versionsuffix = '-double-precision'
homepage = 'https://www.gromacs.org'
description = """
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the
Newtonian equations of motion for systems with hundreds to millions of
particles.
This is a GPU enabled build, containing both MPI and threadMPI binaries.
It also contains the gmxapi extension for the single precision MPI build.
"""
toolchain = {'name': 'foss', 'version': '2022a'}
toolchainopts = {'openmp': True, 'usempi': True}
source_urls = [
'https://ftp.gromacs.org/pub/gromacs/',
'ftp://ftp.gromacs.org/pub/gromacs/',
]
sources = ['gromacs-%(version)s.tar.gz']
patches = [
'GROMACS-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch',
'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch',
]
checksums = [
'e5d6c4d9e7ccacfaccb0888619bd21b5ea8911f82b410e68d6db5d40f695f231',
'7f41bda16c9c2837624265dda4be252f655d1288ddc4486b1a2422af30d5d199',
'6df844bb3bbc51180446a3595c61a4ef195e5f975533a04cef76841aa763aec1',
]
builddependencies = [
('CMake', '3.24.3'),
('scikit-build', '0.15.0'),
]
dependencies = [
('Python', '3.10.4'),
('SciPy-bundle', '2022.05'),
('networkx', '2.8.4'),
]
double_precision = "ON"
configopts = '-DGMX_DOUBLE=ON -DGMX_MPI=ON'
exts_defaultclass = 'PythonPackage'
exts_default_options = {
'source_urls': [PYPI_SOURCE],
'use_pip': True,
'download_dep_fail': True,
'sanity_pip_check': True,
}
exts_list = [
('gmxapi', '0.4.2', {
'preinstallopts': 'export CMAKE_ARGS="-DGMX_DOUBLE=on ' + '-DGMX_MPI=on ' +
'-Dgmxapi_ROOT=%(installdir)s ' +
'-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ',
'source_tmpl': 'gromacs-2023.4.tar.gz',
'start_dir': 'python_packaging/gmxapi',
'checksums': ['4ec8f8d0c7af76b13f8fd16db8e2c120e749de439ae9554d9f653f812d78d1cb'],
}),
]
modextrapaths = {
'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
}
moduleclass = 'bio'

75
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@ -0,0 +1,75 @@
# IT4Innovations
# BS 2024
name = 'GROMACS'
version = '2024'
versionsuffix = '-CUDA-%(cudaver)s-v2'
homepage = 'https://www.gromacs.org'
description = """
GROMACS is a versatile package to perform molecular dynamics, i.e. simulate the
Newtonian equations of motion for systems with hundreds to millions of
particles.
This is a GPU enabled build, containing both MPI and threadMPI binaries.
It also contains the gmxapi extension for the single precision MPI build.
"""
toolchain = {'name': 'foss', 'version': '2022a'}
toolchainopts = {'openmp': True, 'usempi': True}
source_urls = [
'https://ftp.gromacs.org/pub/gromacs/',
'ftp://ftp.gromacs.org/pub/gromacs/',
]
sources = [SOURCELOWER_TAR_GZ]
patches = [
'GROMACS-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch',
'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch',
]
checksums = [
{'gromacs-2024.tar.gz': '04d226d52066a8bc3a42e00d6213de737b4ec292e26703065924ff01956801e2'},
{'GROMACS-2023.1_set_omp_num_threads_env_for_ntomp_tests.patch':
'7f41bda16c9c2837624265dda4be252f655d1288ddc4486b1a2422af30d5d199'},
{'GROMACS-2023.1_fix_tests_for_gmx_thread_mpi.patch':
'6df844bb3bbc51180446a3595c61a4ef195e5f975533a04cef76841aa763aec1'},
]
builddependencies = [
('CMake', '3.24.3'),
('scikit-build', '0.15.0'),
]
dependencies = [
('CUDA', '12.0.0', '', SYSTEM),
('UCX-CUDA', '1.12.1', '-CUDA-%(cudaver)s'),
('Python', '3.10.4'),
('SciPy-bundle', '2022.05'),
('networkx', '2.8.4'),
]
exts_defaultclass = 'PythonPackage'
exts_default_options = {
'source_urls': [PYPI_SOURCE],
'use_pip': True,
'download_dep_fail': True,
'sanity_pip_check': True,
}
exts_list = [
('gmxapi', '0.4.2', {
'preinstallopts': 'export CMAKE_ARGS="-Dgmxapi_ROOT=%(installdir)s ' +
'-C %(installdir)s/share/cmake/gromacs_mpi/gromacs-hints_mpi.cmake" && ',
'source_tmpl': 'gromacs-2024.tar.gz',
'start_dir': 'python_packaging/gmxapi',
'checksums': ['4ec8f8d0c7af76b13f8fd16db8e2c120e749de439ae9554d9f653f812d78d1cb'],
}),
]
modextrapaths = {
'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages',
}
moduleclass = 'bio'

1
g/GROMACS/GROMACS-4.5.5-ORCA-5.0.1-OpenMPI-4.1.1.eb
View File

@ -19,6 +19,7 @@ else:
source_urls = ['ftp://ftp.gromacs.org/pub/gromacs/', 'https://ftp.gromacs.org/pub/gromacs/']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['e0605e4810b0d552a8761fef5540c545beeaf85893f4a6e21df9905a33f871ba']
builddependencies = [
('CMake', '3.18.4'),

28
g/GSL/GSL-2.7-intel-compilers-2023.2.1.eb Normal file
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@ -0,0 +1,28 @@
# IT4Innovations
# LK 2024
easyblock = 'ConfigureMake'
name = 'GSL'
version = '2.7'
homepage = 'https://www.gnu.org/software/gsl/'
description = """The GNU Scientific Library (GSL) is a numerical library for C and C++ programmers.
The library provides a wide range of mathematical routines such as random number generators, special functions
and least-squares fitting."""
toolchain = {'name': 'intel-compilers', 'version': '2023.2.1'}
toolchainopts = {'unroll': True, 'pic': True, 'optarch': 'march=core-avx2'}
source_urls = [GNU_SOURCE]
sources = [SOURCELOWER_TAR_GZ]
checksums = ['efbbf3785da0e53038be7907500628b466152dbc3c173a87de1b5eba2e23602b']
sanity_check_paths = {
'files': ['bin/%s' % x for x in ['gsl-config', 'gsl-histogram', 'gsl-randist']] +
['include/gsl/gsl_types.h'] +
['lib/lib%s.%s' % (x, SHLIB_EXT) for x in ['gsl', 'gslcblas']],
'dirs': [],
}
moduleclass = 'numlib'

1
g/gettext/gettext-0.19.4.eb
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@ -17,6 +17,7 @@ toolchain = SYSTEM
sources = [SOURCE_TAR_GZ]
source_urls = [GNU_SOURCE]
checksums = ['8ac9f1ed1a5f8c4e656a2f37f5ba6b9ee04c4df79a575e876b0b6946aa417f3f']
configopts = '--without-emacs --with-included-libxml --without-xz --without-bzip2'

37
g/glibc/glibc-2.29-GCCcore-12.2.0.eb Normal file
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@ -0,0 +1,37 @@
# IT4Innovations
# BS 2024
easyblock = 'ConfigureMake'
name = 'glibc'
version = '2.29'
homepage = 'https://www.gnu.org/software/libc/'
description = """The GNU C Library project provides the core libraries for the GNU system and GNU/Linux systems,
as well as many other systems that use Linux as the kernel."""
toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
source_urls = ['https://ftp.gnu.org/gnu/glibc/']
sources = ['glibc-%(version)s.tar.xz']
checksums = ['f3eeb8d57e25ca9fc13c2af3dae97754f9f643bc69229546828e3a240e2af04b']
builddependencies = [
('binutils', '2.39'),
('make', '4.2.1'),
('texinfo', '7.0.2'),
('Bison', '3.7.1'),
('Python', '3.8.6'),
]
preconfigopts = 'mkdir obj && cd obj && CC="$CC -fuse-ld=bfd -w" ' # --disable-werror" '
configure_cmd_prefix = '../'
prebuildopts = "cd obj && "
preinstallopts = prebuildopts
sanity_check_paths = {
'files': ['bin/ldd', 'lib/libc.a', 'lib/libc.%s' % SHLIB_EXT],
'dirs': ['etc', 'libexec', 'include', 'sbin', 'share'],
}
moduleclass = 'lib'

3
h/HDF5/HDF5-1.10.6-intel-2020a.eb
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@ -8,11 +8,12 @@ description = """HDF5 is a unique technology suite that makes possible the manag
extremely large and local_complex data collections."""
toolchain = {'name': 'intel', 'version': '2020a'}
toolchainopts = {'pic': True, 'usempi': False}
toolchainopts = {'pic': True, 'usempi': True}
source_urls = [
'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['5f9a3ee85db4ea1d3b1fa9159352aebc2af72732fc2f58c96a3f0768dba0e9aa']
dependencies = [
('zlib', '1.2.11'),

1
h/HDF5/HDF5-1.10.6-intel-2020b-parallel.eb
View File

@ -15,6 +15,7 @@ toolchainopts = {'pic': True, 'usempi': True}
source_urls = [
'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['5f9a3ee85db4ea1d3b1fa9159352aebc2af72732fc2f58c96a3f0768dba0e9aa']
# AMD/intel cpu
import os

5
h/HDF5/HDF5-1.12.1-foss-2021b-parallel.eb
View File

@ -1,5 +1,5 @@
# IT4Innovations 2021
# LK
# IT4Innovations
# LK 2021
name = 'HDF5'
version = '1.12.1'
@ -15,6 +15,7 @@ toolchainopts = {'pic': True, 'usempi': True}
source_urls = [
'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['79c66ff67e666665369396e9c90b32e238e501f345afd2234186bfb8331081ca']
# AMD/intel cpu
import os

28
h/HDF5/HDF5-1.14.0-iimpi-2022b.eb Normal file
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@ -0,0 +1,28 @@
# IT4Innovations
# LK 2024
name = 'HDF5'
version = '1.14.0'
homepage = 'https://portal.hdfgroup.org/display/support'
description = """HDF5 is a data model, library, and file format for storing and managing data.
It supports an unlimited variety of datatypes, and is designed for flexible
and efficient I/O and for high volume and complex data."""
toolchain = {'name': 'iimpi', 'version': '2022b'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
toolchainopts = {'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
else:
toolchainopts = {'pic': True, 'usempi': True}
source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['a571cc83efda62e1a51a0a912dd916d01895801c5025af91669484a1575a6ef4']
dependencies = [
('zlib', '1.2.12'),
('Szip', '2.1.1'),
]
moduleclass = 'data'

26
h/HDF5/HDF5-1.14.0-iimpi-2023a.eb Normal file
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@ -0,0 +1,26 @@
name = 'HDF5'
# Note: Odd minor releases are only RCs and should not be used.
version = '1.14.0'
homepage = 'https://portal.hdfgroup.org/display/support'
description = """HDF5 is a data model, library, and file format for storing and managing data.
It supports an unlimited variety of datatypes, and is designed for flexible
and efficient I/O and for high volume and complex data."""
toolchain = {'name': 'iimpi', 'version': '2023a'}
toolchainopts = {'pic': True, 'usempi': True}
source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['a571cc83efda62e1a51a0a912dd916d01895801c5025af91669484a1575a6ef4']
# replace src include path with installation dir for $H5BLD_CPPFLAGS
_regex = 's, -I[^[:space:]]+H5FDsubfiling , -I%(installdir)s/include ,g'
postinstallcmds = ['sed -i -r "%s" %%(installdir)s/bin/%s' % (_regex, x) for x in ['h5c++', 'h5pcc']]
dependencies = [
('zlib', '1.2.13'),
('Szip', '2.1.1'),
]
moduleclass = 'data'

27
h/HDF5/HDF5-1.14.3-NVHPC-24.1-CUDA-12.4.0.eb Normal file
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@ -0,0 +1,27 @@
# IT4Innovations
# LK 2024
name = 'HDF5'
version = '1.14.3'
homepage = 'https://portal.hdfgroup.org/display/support'
description = """HDF5 is a data model, library, and file format for storing and managing data.
It supports an unlimited variety of datatypes, and is designed for flexible
and efficient I/O and for high volume and complex data."""
toolchain = {'name': 'NVHPC', 'version': '24.1-CUDA-12.4.0'}
toolchainopts = {'pic': True}
source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['09cdb287aa7a89148c1638dd20891fdbae08102cf433ef128fd345338aa237c7']
configopts = '--enable-fortran --enable-fortran 2003 --enable-cxx --enable-parallel --enable-unsupported --enable-shared'
dependencies = [
('OpenMPI', '4.1.6'),
('zlib', '1.2.12'),
('Szip', '2.1.1'),
]
moduleclass = 'data'

27
h/HDF5/HDF5-1.14.3-NVHPC-24.3-CUDA-12.3.0.eb Normal file
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@ -0,0 +1,27 @@
# IT4Innovations
# LK 2024
name = 'HDF5'
version = '1.14.3'
homepage = 'https://portal.hdfgroup.org/display/support'
description = """HDF5 is a data model, library, and file format for storing and managing data.
It supports an unlimited variety of datatypes, and is designed for flexible
and efficient I/O and for high volume and complex data."""
toolchain = {'name': 'NVHPC', 'version': '24.3-CUDA-12.3.0'}
toolchainopts = {'pic': True}
source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['09cdb287aa7a89148c1638dd20891fdbae08102cf433ef128fd345338aa237c7']
configopts = '--enable-fortran --enable-fortran 2003 --enable-cxx --enable-parallel --enable-unsupported --enable-shared'
dependencies = [
('OpenMPI', '4.1.6'),
('zlib', '1.2.12'),
('Szip', '2.1.1'),
]
moduleclass = 'data'

36
h/HDF5/HDF5-1.14.3-iimpi-2023b.eb Normal file
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@ -0,0 +1,36 @@
# IT4Innovations
# lk2024
name = 'HDF5'
# Note: Odd minor releases are only RCs and should not be used.
version = '1.14.3'
homepage = 'https://portal.hdfgroup.org/display/support'
description = """HDF5 is a data model, library, and file format for storing and managing data.
It supports an unlimited variety of datatypes, and is designed for flexible
and efficient I/O and for high volume and complex data."""
toolchain = {'name': 'iimpi', 'version': '2023b'}
import os
# core-avx2 is required due to a but in fortran compiler
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
toolchainopts = {'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
else:
toolchainopts = {'pic': True, 'usempi': True}
source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
sources = [SOURCELOWER_TAR_GZ]
checksums = ['09cdb287aa7a89148c1638dd20891fdbae08102cf433ef128fd345338aa237c7']
# replace src include path with installation dir for $H5BLD_CPPFLAGS
_regex = 's, -I[^[:space:]]+H5FDsubfiling , -I%(installdir)s/include ,g'
postinstallcmds = ['sed -i -r "%s" %%(installdir)s/bin/%s' % (_regex, x) for x in ['h5c++', 'h5pcc']]
dependencies = [
('zlib', '1.2.13'),
('Szip', '2.1.1'),
]
moduleclass = 'data'

32
h/HDF5/HDF5-1.14.4-GCC-11.3.0-serial.eb Normal file
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@ -0,0 +1,32 @@
# IT4Innovations 2024
# BS
name = 'HDF5'
version = '1.14.4'
versionsuffix = '-serial'
homepage = 'http://www.hdfgroup.org/HDF5/'
description = """HDF5 is a unique technology suite that makes possible the management of
extremely large and local_complex data collections."""
toolchain = {'name': 'GCC', 'version': '11.3.0'}
source_urls = [
'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-1.14/hdf5-1.14.4/src'
]
sources = ['hdf5-1.14.4-3.tar.gz']
checksums = ['019ac451d9e1cf89c0482ba2a06f07a46166caf23f60fea5ef3c37724a318e03']
#source_urls = [
# 'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-1.14/hdf5-%(version)s-3/src']
#sources = [SOURCELOWER_TAR_GZ]
dependencies = [
('zlib', '1.2.12-GCCcore-11.3.0', '', True,),
('Szip', '2.1.1-GCCcore-11.3.0', '', True,),
# ('libxml2', '2.9.9', '', True),
]
moduleclass = 'data'

28
h/HyperQueue/HyperQueue-0.18.0.eb Normal file
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@ -0,0 +1,28 @@
# IT4Innovations
# LK 2024
easyblock = 'PackedBinary'
name = 'HyperQueue'
version = '0.18.0'
homepage = 'https://it4innovations.github.io/hyperqueue/'
description = """HyperQueue lets you build a computation plan consisting of a large amount of tasks
and then execute it transparently over a system like SLURM/PBS. It dynamically groups jobs into SLURM/PBS jobs
and distributes them to fully utilize allocated notes.
You thus do not have to manually aggregate your tasks into SLURM/PBS jobs."""
toolchain = SYSTEM
source_urls = ['https://github.com/It4innovations/hyperqueue/releases/download/v%(version)s/']
sources = ['hq-v%(version)s-linux-x64.tar.gz']
checksums = ['4aea552dfa7cdccb8e7a1f86493b3098e4c100d4a2fbe694aea20ffaf50ad80a']
sanity_check_paths = {
'files': ['hq'],
'dirs': [],
}
sanity_check_commands = ['hq --version']
moduleclass = 'devel'

28
h/HyperQueue/HyperQueue-0.19.0.eb Normal file
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@ -0,0 +1,28 @@
# IT4Innovations
# LK 2024
easyblock = 'PackedBinary'
name = 'HyperQueue'
version = '0.19.0'
homepage = 'https://it4innovations.github.io/hyperqueue/'
description = """HyperQueue lets you build a computation plan consisting of a large amount of tasks
and then execute it transparently over a system like SLURM/PBS. It dynamically groups jobs into SLURM/PBS jobs
and distributes them to fully utilize allocated notes.
You thus do not have to manually aggregate your tasks into SLURM/PBS jobs."""
toolchain = SYSTEM
source_urls = ['https://github.com/It4innovations/hyperqueue/releases/download/v%(version)s/']
sources = ['hq-v%(version)s-linux-x64.tar.gz']
checksums = ['80a72cd53a265967650a10c8072ed73ad0efe5484278bcbd12b4168c3f9017c3']
sanity_check_paths = {
'files': ['hq'],
'dirs': [],
}
sanity_check_commands = ['hq --version']
moduleclass = 'devel'

31
h/htop/htop-3.3.0.eb Normal file
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@ -0,0 +1,31 @@
# IT4Innovations
# LK 2024
easyblock = 'ConfigureMake'
name = 'htop'
version = "3.3.0"
homepage = 'https://htop.dev'
description = """An interactive process viewer for Unix"""
toolchain = SYSTEM
github_account = 'htop-dev'
source_urls = [GITHUB_SOURCE]
sources = ['%(version)s.tar.gz']
checksums = ['1e5cc328eee2bd1acff89f860e3179ea24b85df3ac483433f92a29977b14b045']
dependencies = [
('ncurses', '6.4'),
]
preconfigopts = 'LIBS="$LIBS -ltinfo" && ./autogen.sh && '
sanity_check_paths = {
'files': ['bin/htop'],
'dirs': ['share'],
}
moduleclass = 'tools'

4
i/IOTK/IOTK-1.2.2-intel-2020a.eb
View File

@ -11,6 +11,10 @@ simplified access to tagged files formatted using some specific rule."""
source_urls = ['https://github.com/yambo-code/yambo/files/962173']
sources = ['iotk-y1.2.2.tar.gz']
checksums = [
'c0a4eb19f3e885d83d7afa52eb90658fba7cb1cb6e66049866a98dcc980de543',
'e0536c490ce57e60ba6e10c54f1b9baf9c4d6cd6c18be8a4d2f7a4e685200df2'
]
toolchain = {'name': 'intel', 'version': '2020a'}

27
i/impi/impi-2021.8.0-intel-compilers-2023.0.0.eb Normal file
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@ -0,0 +1,27 @@
# IT4Innovations
# LK 2024
# For ANSYS
name = 'impi'
version = '2021.8.0'
homepage = 'https://software.intel.com/content/www/us/en/develop/tools/mpi-library.html'
description = "Intel MPI Library, compatible with MPICH ABI"
toolchain = {'name': 'intel-compilers', 'version': '2023.0.0'}
# see https://software.intel.com/content/www/us/en/develop/articles/oneapi-standalone-components.html
source_urls = ['https://registrationcenter-download.intel.com/akdlm/irc_nas/19131/']
sources = ['l_mpi_oneapi_p_%(version)s.25329_offline.sh']
checksums = ['0fcb1171fc42fd4b2d863ae474c0b0f656b0fa1fdc1df435aa851ccd6d1eaaf7']
dependencies = [('UCX', '1.13.1')]
accept_eula = True
modextravars = {
"I_MPI_PMI_VALUE_LENGTH_MAX", "512",
"FI_PROVIDER": "verbs",
}
moduleclass = 'mpi'

1
j/JUBE/JUBE-2.6.1.eb
View File

@ -31,4 +31,3 @@ modextrapaths = {
modluafooter = 'execute {cmd=\'eval "$(jube complete)"\',modeA={"load"}}'
moduleclass = 'tools'

4
j/Java/Java-1.8.0_221.eb
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@ -1,3 +1,6 @@
# IT4Innovations
# LK 2024
name = 'Java'
version = "1.8.0_221"
@ -12,5 +15,6 @@ toolchain = SYSTEM
(local_vp, local_vs) = version.split('_')
local_altver = '%su%s' % (local_vp.split('.')[1], local_vs)
sources = ['jdk-%s-linux-x64.tar.gz' % local_altver]
checksums = ['bac52b7f120a03c4c0815ca8fc77c02a8f3db2ded121ffad7449525f377e2479']
moduleclass = 'lang'

80
j/JupyterLab/JupyterLab-4.2.0-GCCcore-13.2.0.eb Normal file
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@ -0,0 +1,80 @@
# IT4Innovations
# LK 2024
easyblock = 'PythonBundle'
name = 'JupyterLab'
version = '4.2.0'
homepage = 'https://jupyter.org/'
description = """JupyterLab is the next-generation user interface for Project Jupyter offering all the familiar
building blocks of the classic Jupyter Notebook (notebook, terminal, text editor, file browser, rich outputs,
etc.) in a flexible and powerful user interface. JupyterLab will eventually replace the classic Jupyter
Notebook."""
toolchain = {'name': 'GCCcore', 'version': '13.2.0'}
builddependencies = [
('binutils', '2.40'),
('hatch-jupyter-builder', '0.9.1'),
]
dependencies = [
('Python', '3.11.5'),
('jupyter-server', '2.14.0'),
]
use_pip = True
sanity_pip_check = True
exts_list = [
('json5', '0.9.25', {
'checksums': ['548e41b9be043f9426776f05df8635a00fe06104ea51ed24b67f908856e151ae'],
}),
('jupyterlab_server', '2.27.1', {
'checksums': ['097b5ac709b676c7284ac9c5e373f11930a561f52cd5a86e4fc7e5a9c8a8631d'],
}),
('jupyter-lsp', '2.2.5', {
'checksums': ['793147a05ad446f809fd53ef1cd19a9f5256fd0a2d6b7ce943a982cb4f545001'],
}),
('async-lru', '2.0.4', {
'checksums': ['b8a59a5df60805ff63220b2a0c5b5393da5521b113cd5465a44eb037d81a5627'],
}),
('h11', '0.14.0', {
'checksums': ['8f19fbbe99e72420ff35c00b27a34cb9937e902a8b810e2c88300c6f0a3b699d'],
}),
('httpcore', '1.0.5', {
'checksums': ['34a38e2f9291467ee3b44e89dd52615370e152954ba21721378a87b2960f7a61'],
}),
('httpx', '0.27.0', {
'checksums': ['a0cb88a46f32dc874e04ee956e4c2764aba2aa228f650b06788ba6bda2962ab5'],
}),
('jupyterlab', version, {
'checksums': ['356e9205a6a2ab689c47c8fe4919dba6c076e376d03f26baadc05748c2435dd5'],
}),
]
sanity_check_paths = {
'files': ['bin/jupyter-lab', 'bin/jupyter-labextension', 'bin/jupyter-labhub'],
'dirs': ['etc/jupyter', 'share/jupyter'],
}
sanity_check_commands = ['jupyter lab --help']
modextrapaths = {'EB_ENV_JUPYTER_ROOT': ''}
modextravars = {
# only one path allowed as JUPYTERLAB_DIR
'JUPYTERLAB_DIR': '%(installdir)s/share/jupyter/lab',
}
# keep user's configuration in their home directory
# note: '~' is not expanded by JupyterLab
modluafooter = """
setenv("JUPYTERLAB_SETTINGS_DIR", pathJoin(os.getenv("HOME"), ".jupyter", "lab", "user-settings"))
setenv("JUPYTERLAB_WORKSPACES_DIR", pathJoin(os.getenv("HOME"), ".jupyter", "lab", "workspaces"))
"""
modtclfooter = """
setenv JUPYTERLAB_SETTINGS_DIR "$::env(HOME)/.jupyter/lab/user-settings"
setenv JUPYTERLAB_WORKSPACES_DIR "$::env(HOME)/.jupyter/lab/workspaces"
"""
moduleclass = 'tools'

187
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@ -0,0 +1,187 @@
# IT4Innovations
# LK 2024
easyblock = 'PythonBundle'
name = 'jupyter-server'
version = "2.14.0"
homepage = 'https://jupyter.org/'
description = """The Jupyter Server provides the backend (i.e. the core services, APIs, and REST
endpoints) for Jupyter web applications like Jupyter notebook, JupyterLab, and
Voila."""
toolchain = {'name': 'GCCcore', 'version': '13.2.0'}
builddependencies = [
('binutils', '2.40'),
('maturin', '1.3.1'), # needed by rpds_py
('hatch-jupyter-builder', '0.9.1'),
]
dependencies = [
('Python', '3.11.5'),
('PyYAML', '6.0.1'),
('PyZMQ', '25.1.2'),
('tornado', '6.4'),
('BeautifulSoup', '4.12.2'), # needed by nbconvert
]
sanity_pip_check = True
use_pip = True
# WARNING: the versions of ipywidgets, widgetsnbextension and jupyterlab_widgets are tied between them
# use the versions published in a single release commit instead of blindly pushing to last available version,
# see for instance https://github.com/jupyter-widgets/ipywidgets/commit/b728926f58ed3ffef08f716998ac6c226dafc1aa
exts_list = [
('websocket_client', '1.8.0', {
'modulename': 'websocket',
'checksums': ['3239df9f44da632f96012472805d40a23281a991027ce11d2f45a6f24ac4c3da'],
}),
('terminado', '0.18.1', {
'checksums': ['de09f2c4b85de4765f7714688fff57d3e75bad1f909b589fde880460c753fd2e'],
}),
('Send2Trash', '1.8.3', {
'checksums': ['b18e7a3966d99871aefeb00cfbcfdced55ce4871194810fc71f4aa484b953abf'],
}),
('prometheus_client', '0.20.0', {
'checksums': ['287629d00b147a32dcb2be0b9df905da599b2d82f80377083ec8463309a4bb89'],
}),
('overrides', '7.7.0', {
'checksums': ['55158fa3d93b98cc75299b1e67078ad9003ca27945c76162c1c0766d6f91820a'],
}),
('jupyter_core', '5.7.2', {
'patches': ['jupyter-core-%(version)s_fix_jupyter_path.patch'],
'checksums': [
{'jupyter_core-5.7.2.tar.gz': 'aa5f8d32bbf6b431ac830496da7392035d6f61b4f54872f15c4bd2a9c3f536d9'},
{'jupyter-core-5.7.2_fix_jupyter_path.patch':
'1ed5088728c1ad49687b66e31ed23965c36645ad285693785b2b96c4ff1b2f93'},
],
}),
('fastjsonschema', '2.19.1', {
'checksums': ['e3126a94bdc4623d3de4485f8d468a12f02a67921315ddc87836d6e456dc789d'],
}),
('tinycss2', '1.3.0', {
'checksums': ['152f9acabd296a8375fbca5b84c961ff95971fcfc32e79550c8df8e29118c54d'],
}),
('pandocfilters', '1.5.1', {
'checksums': ['002b4a555ee4ebc03f8b66307e287fa492e4a77b4ea14d3f934328297bb4939e'],
}),
('mistune', '3.0.2', {
'checksums': ['fc7f93ded930c92394ef2cb6f04a8aabab4117a91449e72dcc8dfa646a508be8'],
}),
('deprecation', '2.1.0', {
'checksums': ['72b3bde64e5d778694b0cf68178aed03d15e15477116add3fb773e581f9518ff'],
}),
('jupyter_packaging', '0.12.3', {
'checksums': ['9d9b2b63b97ffd67a8bc5391c32a421bc415b264a32c99e4d8d8dd31daae9cf4'],
}),
('jupyterlab_pygments', '0.3.0', {
'checksums': ['721aca4d9029252b11cfa9d185e5b5af4d54772bb8072f9b7036f4170054d35d'],
}),
('defusedxml', '0.7.1', {
'checksums': ['1bb3032db185915b62d7c6209c5a8792be6a32ab2fedacc84e01b52c51aa3e69'],
}),
('bleach', '6.1.0', {
'checksums': ['0a31f1837963c41d46bbf1331b8778e1308ea0791db03cc4e7357b97cf42a8fe'],
}),
('nbformat', '5.10.4', {
'checksums': ['322168b14f937a5d11362988ecac2a4952d3d8e3a2cbeb2319584631226d5b3a'],
}),
('nbclient', '0.10.0', {
'checksums': ['4b3f1b7dba531e498449c4db4f53da339c91d449dc11e9af3a43b4eb5c5abb09'],
}),
('jupyter_client', '8.6.1', {
'checksums': ['e842515e2bab8e19186d89fdfea7abd15e39dd581f94e399f00e2af5a1652d3f'],
}),
('nbconvert', '7.16.4', {
'checksums': ['86ca91ba266b0a448dc96fa6c5b9d98affabde2867b363258703536807f9f7f4'],
}),
('jupyter_server_terminals', '0.5.3', {
'checksums': ['5ae0295167220e9ace0edcfdb212afd2b01ee8d179fe6f23c899590e9b8a5269'],
}),
('rfc3986_validator', '0.1.1', {
'checksums': ['3d44bde7921b3b9ec3ae4e3adca370438eccebc676456449b145d533b240d055'],
}),
('rfc3339_validator', '0.1.4', {
'checksums': ['138a2abdf93304ad60530167e51d2dfb9549521a836871b88d7f4695d0022f6b'],
}),
('rpds_py', '0.18.1', {
'modulename': 'rpds',
'checksums': ['dc48b479d540770c811fbd1eb9ba2bb66951863e448efec2e2c102625328e92f'],
}),
('referencing', '0.35.1', {
'checksums': ['25b42124a6c8b632a425174f24087783efb348a6f1e0008e63cd4466fedf703c'],
}),
('python-json-logger', '2.0.7', {
'modulename': 'pythonjsonlogger',
'checksums': ['23e7ec02d34237c5aa1e29a070193a4ea87583bb4e7f8fd06d3de8264c4b2e1c'],
}),
('jsonschema_specifications', '2023.12.1', {
'checksums': ['48a76787b3e70f5ed53f1160d2b81f586e4ca6d1548c5de7085d1682674764cc'],
}),
('jsonschema', '4.22.0', {
'checksums': ['5b22d434a45935119af990552c862e5d6d564e8f6601206b305a61fdf661a2b7'],
}),
('jupyter_events', '0.10.0', {
'checksums': ['670b8229d3cc882ec782144ed22e0d29e1c2d639263f92ca8383e66682845e22'],
}),
('argon2-cffi-bindings', '21.2.0', {
'modulename': '_argon2_cffi_bindings',
'checksums': ['bb89ceffa6c791807d1305ceb77dbfacc5aa499891d2c55661c6459651fc39e3'],
}),
('argon2_cffi', '23.1.0', {
'modulename': 'argon2',
'checksums': ['879c3e79a2729ce768ebb7d36d4609e3a78a4ca2ec3a9f12286ca057e3d0db08'],
}),
('sniffio', '1.3.1', {
'checksums': ['f4324edc670a0f49750a81b895f35c3adb843cca46f0530f79fc1babb23789dc'],
}),
('anyio', '4.3.0', {
'checksums': ['f75253795a87df48568485fd18cdd2a3fa5c4f7c5be8e5e36637733fce06fed6'],
}),
('jupyter_server', version, {
'checksums': ['659154cea512083434fd7c93b7fe0897af7a2fd0b9dd4749282b42eaac4ae677'],
}),
('jupyterlab_widgets', '3.0.10', {
'checksums': ['04f2ac04976727e4f9d0fa91cdc2f1ab860f965e504c29dbd6a65c882c9d04c0'],
}),
('widgetsnbextension', '4.0.10', {
'checksums': ['64196c5ff3b9a9183a8e699a4227fb0b7002f252c814098e66c4d1cd0644688f'],
}),
('comm', '0.2.2', {
'checksums': ['3fd7a84065306e07bea1773df6eb8282de51ba82f77c72f9c85716ab11fe980e'],
}),
('ipywidgets', '8.1.2', {
'checksums': ['d0b9b41e49bae926a866e613a39b0f0097745d2b9f1f3dd406641b4a57ec42c9'],
}),
# The following few extensions are needed for e.g. JupyterLab but also nbclassic.
# Avoid duplication by making it part of this bundle
('notebook_shim', '0.2.4', {
'checksums': ['b4b2cfa1b65d98307ca24361f5b30fe785b53c3fd07b7a47e89acb5e6ac638cb'],
}),
('nest_asyncio', '1.6.0', {
'checksums': ['6f172d5449aca15afd6c646851f4e31e02c598d553a667e38cafa997cfec55fe'],
}),
('ipykernel', '6.29.4', {
'checksums': ['3d44070060f9475ac2092b760123fadf105d2e2493c24848b6691a7c4f42af5c'],
}),
('ipython_genutils', '0.2.0', {
'checksums': ['eb2e116e75ecef9d4d228fdc66af54269afa26ab4463042e33785b887c628ba8'],
}),
('debugpy', '1.8.1', {
'source_tmpl': '%(name)s-%(version)s-py2.py3-none-any.whl',
'checksums': ['28acbe2241222b87e255260c76741e1fbf04fdc3b6d094fcf57b6c6f75ce1242'],
}),
]
sanity_check_paths = {
'files': ['bin/jupyter'],
'dirs': ['share/jupyter', 'etc/jupyter'],
}
sanity_check_commands = ['jupyter --help']
modextrapaths = {'EB_ENV_JUPYTER_ROOT': ''}
moduleclass = 'tools'

4
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View File

@ -2,7 +2,7 @@
# LK 2023
name = 'LAMMPS'
version = '2Aug2023'
version = '2Aug2023_update1'
versionsuffix = '-kokkos'
homepage = 'https://www.lammps.org'
@ -27,7 +27,7 @@ else:
# 'https://github.com/lammps/lammps/archive/'
source_urls = [GITHUB_LOWER_SOURCE]
sources = ['stable_%(version)s_update1.tar.gz']
sources = ['stable_%(version)s.tar.gz']
checksums = ['0e5568485e5ee080412dba44a1b7a93f864f1b5c75121f11d528854269953ed0']
builddependencies = [

195
l/LAMMPS/LAMMPS-2Aug2023_update2-foss-2023a-kokkos-CUDA-12.1.1.eb Normal file
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@ -0,0 +1,195 @@
# IT4Innovations
# LK 2024
name = 'LAMMPS'
version = '2Aug2023_update2'
_cuda_suffix = '-CUDA-%(cudaver)s'
versionsuffix = '-kokkos' + _cuda_suffix
homepage = 'https://www.lammps.org'
description = """LAMMPS is a classical molecular dynamics code, and an acronym
for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
potentials for solid-state materials (metals, semiconductors) and soft matter
(biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be
used to model atoms or, more generically, as a parallel particle simulator at
the atomic, meso, or continuum scale. LAMMPS runs on single processors or in
parallel using message-passing techniques and a spatial-decomposition of the
simulation domain. The code is designed to be easy to modify or extend with new
functionality.
"""
toolchain = {'name': 'foss', 'version': '2023a'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
else:
toolchainopts = {'openmp': True, 'usempi': True, 'pic': True}
# 'https://github.com/lammps/lammps/archive/'
source_urls = [GITHUB_LOWER_SOURCE]
sources = ['stable_%(version)s.tar.gz']
patches = [
'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch',
'LAMMPS-2Aug2023_fix-timestep-balance-example.patch',
]
checksums = [
{'stable_2Aug2023_update2.tar.gz': '3bcecabc9cad08d0a4e4d989b52d29c58505f7ead8ebacf43c9db8d9fd3d564a'},
{'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch':
'723c944b62b9d28427d25e80a7a67049631702d344df49268a6846aa0cd0fe04'},
{'LAMMPS-2Aug2023_fix-timestep-balance-example.patch':
'6f68387ced2b4bd0a06e4c3d31b0ffd47042476777d87d8a0ca6b19a4e6a1777'},
]
builddependencies = [
('CMake', '3.26.3'),
('pkgconf', '1.9.5'),
('archspec', '0.2.1'),
]
dependencies = [
('CUDA', '12.1.1', '', SYSTEM),
('UCX-CUDA', '1.14.1', _cuda_suffix),
('NCCL', '2.18.3', _cuda_suffix),
('Python', '3.11.3'),
('libpng', '1.6.39'),
('libjpeg-turbo', '2.1.5.1'),
('netCDF', '4.9.2'),
('GSL', '2.7'),
('zlib', '1.2.13'),
('gzip', '1.12'),
('cURL', '8.0.1'),
('HDF5', '1.14.0'),
('PCRE', '8.45'),
('libxml2', '2.11.4'),
('FFmpeg', '6.0'),
('Voro++', '0.4.6'),
('kim-api', '2.3.0'),
('Eigen', '3.4.0'),
('PLUMED', '2.9.0'),
('SciPy-bundle', '2023.07'),
# VTK package is auto-disabled if this dep is not available
('VTK', '9.3.0'),
# We use a custom build of MDI
('MDI', '1.4.26'),
]
if ARCH == 'x86_64':
# TBB and ScaFaCos are an optional dependency when building on Intel arch
dependencies += [
('tbb', '2021.11.0'),
('ScaFaCoS', '1.0.4'),
]
# To use additional custom configuration options, use the 'configopts' easyconfig parameter
# See docs and lammps easyblock for more information.
# https://github.com/lammps/lammps/blob/master/cmake/README.md#lammps-configuration-options
# OpenMP-Kokkos build is default in the current easyblock. One can switch to serial backend of Kokkos,
# which is claimed to be faster in pure MPI calculations
# configopts = "-DKokkos_ENABLE_SERIAL=yes "
# packages auto-enabled by easyblock
# 'GPU' - if cuda package is present and kokkos is disabled
# 'KOKKOS' - if kokkos is enabled (by default)
# 'INTEL' - if builing on Intel CPU
# 'OPENMP' - if OpenMP swithed on in 'toolchainopts'
# include the following extra packages into the build
general_packages = [
'AMOEBA',
'ASPHERE',
'ATC',
'AWPMD',
'BOCS',
'BODY',
'BPM',
'BROWNIAN',
'CG-DNA',
'CG-SPICA',
'CLASS2',
'COLLOID',
'COLVARS',
'COMPRESS',
'CORESHELL',
'DIELECTRIC',
'DIFFRACTION',
'DIPOLE',
'DPD-BASIC',
'DPD-MESO',
'DPD-REACT',
'DPD-SMOOTH',
'DRUDE',
'EFF',
'ELECTRODE',
'EXTRA-COMPUTE',
'EXTRA-DUMP',
'EXTRA-FIX',
'EXTRA-MOLECULE',
'EXTRA-PAIR',
'FEP',
'GRANULAR',
'H5MD',
'INTERLAYER',
'KIM',
'KSPACE',
'LATBOLTZ',
'LEPTON',
'MACHDYN',
'MANIFOLD',
'MANYBODY',
'MC',
'MDI',
'MEAM',
'MGPT',
'MISC',
'ML-IAP',
'ML-PACE',
'ML-POD',
'ML-RANN',
'ML-SNAP',
'MOFFF',
'MOLECULE',
'MOLFILE',
'MPIIO',
'NETCDF',
'OPT',
'ORIENT',
'PERI',
'PHONON',
'PLUGIN',
'PLUMED',
'POEMS',
'PTM',
'PYTHON',
'QEQ',
'QTB',
'REACTION',
'REAXFF',
'REPLICA',
'RIGID',
'SCAFACOS',
'SHOCK',
'SMTBQ',
'SPH',
'SPIN',
'SRD',
'TALLY',
'UEF',
'VORONOI',
'VTK',
'YAFF',
]
# Excluded packages due to requiring additional (non-trivial) deps
# - ADIOS
# - LATTE
# - MESONT (requires very large files downloaded during build)
# - ML-HDNNP (requires N2P2)
# - ML-QUIP
# - MSCG
# - QMMM (setup seems complex)
# hardware-specific option
# note: only the highest capability will be used
# cuda_compute_capabilities = ['9.0']
moduleclass = 'chem'

187
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@ -0,0 +1,187 @@
# IT4Innovations
# LK 2024
name = 'LAMMPS'
version = '2Aug2023_update2'
versionsuffix = '-kokkos'
homepage = 'https://www.lammps.org'
description = """LAMMPS is a classical molecular dynamics code, and an acronym
for Large-scale Atomic/Molecular Massively Parallel Simulator. LAMMPS has
potentials for solid-state materials (metals, semiconductors) and soft matter
(biomolecules, polymers) and coarse-grained or mesoscopic systems. It can be
used to model atoms or, more generically, as a parallel particle simulator at
the atomic, meso, or continuum scale. LAMMPS runs on single processors or in
parallel using message-passing techniques and a spatial-decomposition of the
simulation domain. The code is designed to be easy to modify or extend with new
functionality.
"""
toolchain = {'name': 'foss', 'version': '2023a'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
toolchainopts = {'openmp': True, 'usempi': True, 'optarch': 'march=core-avx2', 'pic': True}
else:
toolchainopts = {'openmp': True, 'usempi': True, 'pic': True}
# 'https://github.com/lammps/lammps/archive/'
source_urls = [GITHUB_LOWER_SOURCE]
sources = ['stable_%(version)s.tar.gz']
patches = [
'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch',
'LAMMPS-2Aug2023_fix-timestep-balance-example.patch',
]
checksums = [
{'stable_2Aug2023_update2.tar.gz': '3bcecabc9cad08d0a4e4d989b52d29c58505f7ead8ebacf43c9db8d9fd3d564a'},
{'LAMMPS-2Aug2023_install_lammps_python_package_in_eb_software_module.patch':
'723c944b62b9d28427d25e80a7a67049631702d344df49268a6846aa0cd0fe04'},
{'LAMMPS-2Aug2023_fix-timestep-balance-example.patch':
'6f68387ced2b4bd0a06e4c3d31b0ffd47042476777d87d8a0ca6b19a4e6a1777'},
]
builddependencies = [
('CMake', '3.26.3'),
('pkgconf', '1.9.5'),
('archspec', '0.2.1'),
]
dependencies = [
('Python', '3.11.3'),
('libpng', '1.6.39'),
('libjpeg-turbo', '2.1.5.1'),
('netCDF', '4.9.2'),
('GSL', '2.7'),
('zlib', '1.2.13'),
('gzip', '1.12'),
('cURL', '8.0.1'),
('HDF5', '1.14.0'),
('PCRE', '8.45'),
('libxml2', '2.11.4'),
('FFmpeg', '6.0'),
('Voro++', '0.4.6'),
('kim-api', '2.3.0'),
('Eigen', '3.4.0'),
('PLUMED', '2.9.0'),
('SciPy-bundle', '2023.07'),
# VTK package is auto-disabled if this dep is not available
('VTK', '9.3.0'),
# We use a custom build of MDI
('MDI', '1.4.26'),
]
if ARCH == 'x86_64':
# TBB and ScaFaCos are an optional dependency when building on Intel arch
dependencies += [
('tbb', '2021.11.0'),
('ScaFaCoS', '1.0.4'),
]
# To use additional custom configuration options, use the 'configopts' easyconfig parameter
# See docs and lammps easyblock for more information.
# https://github.com/lammps/lammps/blob/master/cmake/README.md#lammps-configuration-options
# OpenMP-Kokkos build is default in the current easyblock. One can switch to serial backend of Kokkos,
# which is claimed to be faster in pure MPI calculations
# configopts = "-DKokkos_ENABLE_SERIAL=yes "
# packages auto-enabled by easyblock
# 'GPU' - if cuda package is present and kokkos is disabled
# 'KOKKOS' - if kokkos is enabled (by default)
# 'INTEL' - if builing on Intel CPU
# 'OPENMP' - if OpenMP swithed on in 'toolchainopts'
# include the following extra packages into the build
general_packages = [
'AMOEBA',
'ASPHERE',
'ATC',
'AWPMD',
'BOCS',
'BODY',
'BPM',
'BROWNIAN',
'CG-DNA',
'CG-SPICA',
'CLASS2',
'COLLOID',
'COLVARS',
'COMPRESS',
'CORESHELL',
'DIELECTRIC',
'DIFFRACTION',
'DIPOLE',
'DPD-BASIC',
'DPD-MESO',
'DPD-REACT',
'DPD-SMOOTH',
'DRUDE',
'EFF',
'ELECTRODE',
'EXTRA-COMPUTE',
'EXTRA-DUMP',
'EXTRA-FIX',
'EXTRA-MOLECULE',
'EXTRA-PAIR',
'FEP',
'GRANULAR',
'H5MD',
'INTERLAYER',
'KIM',
'KSPACE',
'LATBOLTZ',
'LEPTON',
'MACHDYN',
'MANIFOLD',
'MANYBODY',
'MC',
'MDI',
'MEAM',
'MGPT',
'MISC',
'ML-IAP',
'ML-PACE',
'ML-POD',
'ML-RANN',
'ML-SNAP',
'MOFFF',
'MOLECULE',
'MOLFILE',
'MPIIO',
'NETCDF',
'OPT',
'ORIENT',
'PERI',
'PHONON',
'PLUGIN',
'PLUMED',
'POEMS',
'PTM',
'PYTHON',
'QEQ',
'QTB',
'REACTION',
'REAXFF',
'REPLICA',
'RIGID',
'SCAFACOS',
'SHOCK',
'SMTBQ',
'SPH',
'SPIN',
'SRD',
'TALLY',
'UEF',
'VORONOI',
'VTK',
'YAFF',
]
# Excluded packages due to requiring additional (non-trivial) deps
# - ADIOS
# - LATTE
# - MESONT (requires very large files downloaded during build)
# - ML-HDNNP (requires N2P2)
# - ML-QUIP
# - MSCG
# - QMMM (setup seems complex)
moduleclass = 'chem'

40
l/libcint/libcint-5.5.0-gfbf-2023b.eb Normal file
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@ -0,0 +1,40 @@
# IT4Innovations
# LK 2024
easyblock = 'CMakeMake'
name = 'libcint'
version = '5.5.0'
homepage = 'https://github.com/sunqm/libcint'
description = "libcint is an open source library for analytical Gaussian integrals."
toolchain = {'name': 'gfbf', 'version': '2023b'}
source_urls = ['https://github.com/sunqm/%(name)s/archive/']
sources = ['v%(version)s.tar.gz']
patches = ['%(name)s-4.4.0_remove_pyscftest.patch']
checksums = [
{'v5.5.0.tar.gz': 'c822a9a454587d935287de0f64a2c2cf5338323a554a3f34bcfb4a2892daf477'},
{'libcint-4.4.0_remove_pyscftest.patch': '6449297a6aee30fef3d6a268aa892dea8dd5c3ca9669a50ae694ab9bcf17842d'},
]
builddependencies = [
('CMake', '3.27.6'),
('Python', '3.11.5'),
('SciPy-bundle', '2023.11'),
]
configopts = "-DWITH_RANGE_COULOMB=on -DWITH_COULOMB_ERF=on -DWITH_F12=on -DENABLE_TEST=on"
buildopts = 'VERBOSE=1'
runtest = "test "
separate_build_dir = False # Must use the same directory for tests
sanity_check_paths = {
'files': ['include/cint.h', 'lib/%(name)s.so'],
'dirs': [],
}
moduleclass = 'chem'

1
l/libevent/libevent-2.1.12.eb
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@ -29,7 +29,6 @@ checksums = ['92e6de1be9ec176428fd2367677e61ceffc2ee1cb119035037a27d346b0403bb']
dependencies = [
('zlib', '1.2.12'),
# ('OpenSSL', '1.1', '', SYSTEM),
]
osdependencies = ['openssl']

2
l/libffi/libffi-3.2.1.eb
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@ -15,6 +15,8 @@ source_urls = [
]
sources = [SOURCELOWER_TAR_GZ]
checksums = ['914ee417b4607c75c95b53bc73a0599de4157c7d6a32e849e80f24e40fb64181']
sanity_check_paths = {
'files': [
('lib/libffi.%s' %

2
l/libreadline/libreadline-8.0.eb
View File

@ -17,6 +17,8 @@ toolchainopts = {'pic': True}
sources = ['readline-%(version)s.tar.gz']
source_urls = ['http://ftp.gnu.org/gnu/readline']
checksums = ['914ee417b4607c75c95b53bc73a0599de4157c7d6a32e849e80f24e40fb64181']
dependencies = [('ncurses', '6.1')]
sanity_check_paths = {

56
l/libxc/libxc-4.3.4-foss-2023b.eb Normal file
View File

@ -0,0 +1,56 @@
# IT4Innovations
# LK 2024
easyblock = 'CMakeMake'
name = 'libxc'
version = '4.3.4'
homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Libxc'
description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
toolchain = {'name': 'foss', 'version': '2023b'}
source_urls = ['http://www.tddft.org/programs/libxc/down.php?file=4.3.4/']
sources = ['libxc-4.3.4.tar.gz']
checksums = [
'a8ee37ddc5079339854bd313272856c9d41a27802472ee9ae44b58ee9a298337',
'60e479b0c56df11c6cfdff8bdf4964bc2c7b36d19740b6b2a468b4f3c55af9cc'
]
patches = [
#'libxc-%(version)s_rename-F03.patch',
'libxc-%(version)s.patch'
]
builddependencies = [
('CMake', '3.27.6'),
('Perl', '5.38.0'),
]
separate_build_dir = True
# rename *.F03 source file since Intel Fortran local_compiler doesn't like that extension
# also requires patch file to rename file in CMakeLists.txt and src/Makefile.in
preconfigopts = "mv ../libxc-%(version)s/src/libxc_master.F03 ../libxc-%(version)s/src/libxc_master_F03.F90 && "
local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF"
# perform iterative build to get both static and shared libraries
configopts = [
local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
]
parallel = 1
runtest = 'test'
sanity_check_paths = {
'files': ['bin/xc-info', 'bin/xc-threshold'] +
['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
'dirs': ['include', 'lib/pkgconfig', 'share/cmake/Libxc'],
}
moduleclass = 'chem'

7
l/libxc/libxc-4.3.4-intel-2020b.eb
View File

@ -14,13 +14,18 @@ toolchain = {'name': 'intel', 'version': '2020b'}
source_urls = ['http://www.tddft.org/programs/libxc/down.php?file=4.3.4/']
sources = ['libxc-4.3.4.tar.gz']
checksums = [
'a8ee37ddc5079339854bd313272856c9d41a27802472ee9ae44b58ee9a298337',
'60e479b0c56df11c6cfdff8bdf4964bc2c7b36d19740b6b2a468b4f3c55af9cc'
]
patches = [
#'libxc-%(version)s_rename-F03.patch',
'libxc-%(version)s.patch'
]
builddependencies = [
('CMake', '3.20.1', '', True),
('CMake', '3.18.4'),
('Perl', '5.32.0'),
]

48
l/libxc/libxc-5.1.5-intel-2021b.eb Normal file
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@ -0,0 +1,48 @@
# IT4Innovations 2024
# BS
easyblock = 'CMakeMake'
name = 'libxc'
version = '5.1.5'
homepage = 'https://www.tddft.org/programs/libxc'
description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
toolchain = {'name': 'intel', 'version': '2021b'}
source_urls = ['https://www.tddft.org/programs/libxc/down.php?file=%(version)s/']
sources = [SOURCE_TAR_GZ]
checksums = ['02e4615a22dc3ec87a23efbd3d9be5bfad2445337140bad1720699571c45c3f9']
builddependencies = [
('CMake', '3.21.1'),
('Perl', '5.34.0'),
]
separate_build_dir = True
local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF"
# perform iterative build to get both static and shared libraries
configopts = [
local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
]
parallel = 1
# make sure that built libraries (libxc*.so*) in build directory are picked when running tests
# this is required when RPATH linking is used
pretestopts = "export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj:$LD_LIBRARY_PATH && "
runtest = 'test'
sanity_check_paths = {
'files': ['bin/xc-info'] +
['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
'dirs': ['include', 'lib/pkgconfig', 'share/cmake/Libxc'],
}
moduleclass = 'chem'

45
l/libxc/libxc-5.2.3-GCC-11.3.0.eb Normal file
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@ -0,0 +1,45 @@
easyblock = 'CMakeMake'
name = 'libxc'
version = '5.2.3'
homepage = 'https://libxc.gitlab.io'
description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
toolchain = {'name': 'GCC', 'version': '11.3.0'}
source_urls = ['https://gitlab.com/libxc/libxc/-/archive/%(version)s/']
sources = [SOURCE_TAR_GZ]
checksums = ['7b7a96d8eeb472c7b8cca7ac38eae27e0a8113ef44dae5359b0eb12592b4bcf2']
builddependencies = [
('CMake', '3.23.1'),
('Perl', '5.34.1'),
]
separate_build_dir = True
local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF"
# perform iterative build to get both static and shared libraries
configopts = [
local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
]
parallel = 1
# make sure that built libraries (libxc*.so*) in build directory are picked when running tests
# this is required when RPATH linking is used
pretestopts = "export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj:$LD_LIBRARY_PATH && "
runtest = 'test'
sanity_check_paths = {
'files': ['bin/xc-info'] +
['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
'dirs': ['include', 'lib/pkgconfig', 'share/cmake/Libxc'],
}
moduleclass = 'chem'

57
l/libxc/libxc-6.2.2-NVHPC-24.3-CUDA-12.3.0.eb Normal file
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@ -0,0 +1,57 @@
# IT4Innovations
# lK 2024
easyblock = 'CMakeMake'
name = 'libxc'
version = '6.2.2'
homepage = 'https://libxc.gitlab.io'
description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
toolchain = {'name': 'NVHPC', 'version': '24.3-CUDA-12.3.0'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
toolchainopts = {'opt': True, 'optarch': 'march=core-avx2'}
else:
toolchainopts = {'opt': True}
source_urls = ['https://gitlab.com/libxc/libxc/-/archive/%(version)s/']
sources = [SOURCE_TAR_GZ]
checksums = [('d1b65ef74615a1e539d87a0e6662f04baf3a2316706b4e2e686da3193b26b20f',
'3b0523924579cf494cafc6fea92945257f35692b004217d3dfd3ea7ca780e8dc')]
builddependencies = [
('CMake', '3.24.3', '', ('GCCcore', '12.2.0')),
('Perl', '5.36.0', '', ('GCCcore', '12.2.0')),
]
local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_XHOST=OFF "
# don't disable building of third and fourth derivates, since it's required by some software that depends on libxc
# (like ABINIT, which requires "3rd derivatives of energy")
# see also https://github.com/pyscf/pyscf/issues/1103
local_common_configopts += "-DDISABLE_KXC=OFF -DDISABLE_LXC=OFF"
# perform iterative build to get both static and shared libraries
configopts = [
local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
]
# make sure that built libraries (libxc*.so*) in build directory are picked when running tests
# this is required when RPATH linking is used
pretestopts = "export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj:$LD_LIBRARY_PATH && "
runtest = 'test'
sanity_check_paths = {
'files': ['bin/xc-info'] +
['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
'dirs': ['include', 'lib/pkgconfig', 'lib/cmake/Libxc'],
}
sanity_check_commands = ['xc-info 1']
moduleclass = 'chem'

57
l/libxc/libxc-6.2.2-intel-compilers-2023.2.1.eb Normal file
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@ -0,0 +1,57 @@
# IT4Innovations
# lK 2024
easyblock = 'CMakeMake'
name = 'libxc'
version = '6.2.2'
homepage = 'https://libxc.gitlab.io'
description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
toolchain = {'name': 'intel-compilers', 'version': '2023.2.1'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
toolchainopts = {'opt': True, 'optarch': 'march=core-avx2'}
else:
toolchainopts = {'opt': True}
source_urls = ['https://gitlab.com/libxc/libxc/-/archive/%(version)s/']
sources = [SOURCE_TAR_GZ]
checksums = [('d1b65ef74615a1e539d87a0e6662f04baf3a2316706b4e2e686da3193b26b20f',
'3b0523924579cf494cafc6fea92945257f35692b004217d3dfd3ea7ca780e8dc')]
builddependencies = [
('CMake', '3.27.6'),
('Perl', '5.38.0'),
]
local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_XHOST=OFF "
# don't disable building of third and fourth derivates, since it's required by some software that depends on libxc
# (like ABINIT, which requires "3rd derivatives of energy")
# see also https://github.com/pyscf/pyscf/issues/1103
local_common_configopts += "-DDISABLE_KXC=OFF -DDISABLE_LXC=OFF"
# perform iterative build to get both static and shared libraries
configopts = [
local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
]
# make sure that built libraries (libxc*.so*) in build directory are picked when running tests
# this is required when RPATH linking is used
pretestopts = "export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj:$LD_LIBRARY_PATH && "
runtest = 'test'
sanity_check_paths = {
'files': ['bin/xc-info'] +
['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
'dirs': ['include', 'lib/pkgconfig', 'lib/cmake/Libxc'],
}
sanity_check_commands = ['xc-info 1']
moduleclass = 'chem'

39
m/METIS/METIS-5.1.0-GCCcore-13.2.0.eb Normal file
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@ -0,0 +1,39 @@
# IT4Innovations
# LK 2024
name = 'METIS'
version = '5.1.0'
homepage = 'http://glaros.dtc.umn.edu/gkhome/metis/metis/overview'
description = """
METIS is a set of serial programs for partitioning graphs, partitioning
finite element meshes, and producing fill reducing orderings for sparse
matrices. The algorithms implemented in METIS are based on the multilevel
recursive-bisection, multilevel k-way, and multi-constraint partitioning
schemes.
"""
toolchain = {'name': 'GCCcore', 'version': '13.2.0'}
toolchainopts = {'pic': True}
source_urls = [
'http://glaros.dtc.umn.edu/gkhome/fetch/sw/metis',
'http://glaros.dtc.umn.edu/gkhome/fetch/sw/metis/OLD',
]
sources = [SOURCELOWER_TAR_GZ]
patches = ['%(name)s-%(version)s-use-doubles.patch']
checksums = [
{'metis-5.1.0.tar.gz': '76faebe03f6c963127dbb73c13eab58c9a3faeae48779f049066a21c087c5db2'},
{'METIS-5.1.0-use-doubles.patch': '7e38a3ec8f2b8e3d189239bade5b28c0dd1c564485050109164fa71a6a767c67'},
]
# We use 32bit for indices and 64bit for content
builddependencies = [
('binutils', '2.40'),
('CMake', '3.27.6'),
]
configopts = ['', 'shared=1']
moduleclass = 'math'

5
m/METIS/METIS-5.1.0-intel-2020a.eb
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@ -17,6 +17,11 @@ source_urls = [
'http://glaros.dtc.umn.edu/gkhome/fetch/sw/metis/OLD',
]
checksums = [
'76faebe03f6c963127dbb73c13eab58c9a3faeae48779f049066a21c087c5db2',
'7e38a3ec8f2b8e3d189239bade5b28c0dd1c564485050109164fa71a6a767c67'
]
# We use 32bit for indices and 64bit for content
patches = ['METIS-5.1.0-use-doubles.patch']

52
m/MRCC/MRCC-2023-08-intel-2021b.eb Normal file
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@ -0,0 +1,52 @@
#IT4Innovations 2024
#BS
#easyblock = 'MakeCp'
easyblock = 'Tarball'
name = 'MRCC'
version = '2023.08'
homepage = 'https://www.mrcc.hu/'
description = """MRCC is a suite of ab initio and density functional quantum chemistry programs for high-accuracy electronic structure calculations developed and maintained by the quantum chemistry research group at the Department of Physical Chemistry and Materials Science, TU Budapest."""
toolchain = {'name': 'intel', 'version': '2021b'}
sources = ['mrcc.2023-08-28.tar.gz']
checksums = ['8c07f9e7b2b63f3a9f02bba0d5b3b5b36a5c9f50f3fbcf4e923f0aae6d8e0c5d']
dependencies = [
('libfabric', '1.13.2'),
('libxc', '5.1.5'),
]
#files_to_copy = [
<<<<<<< HEAD
# (['*'], 'bin'),
=======
# (['*'], 'bin'),
>>>>>>> 9c166a31255ca3843c5be0562044068efc0b620c
#]
sanity_check_paths = {
'files': ['prog/mrcc'],
'dirs': ['prog']
}
#buildcmd = '.%(installdir)s/build.mrcc Intel -pOMP -pMPI=IntelMPI -llibxc -lpcm -f%(installdir)s/prog/mrcc'
buildcmd = './apps/all/MRCC/2023.08-intel-2021b/ Intel -pOMP -pMPI=IntelMPI -llibxc -lpcm -f/apps/all/MRCC/2023.08-intel-2021b/prog/mrcc'
<<<<<<< HEAD
#build_cmd = './apps/all/MRCC/2023.08-intel-2021b/bin/build.mrcc Intel -pOMP -pMPI=OpenMPI -f/apps/all/MRCC/2023.08-intel-2021b/prog/mrcc -j 72'
#build_cmd = './build.mrcc Intel -pOMP -pMPI=OpenMPI -f${SOURCES[0].installdir}/prog/mrcc -j 72'
#build_cmd = '.${INSTALLDIR}/bin/build.mrcc -f${INSTALLDIR}/prog/mrcc'
=======
>>>>>>> 9c166a31255ca3843c5be0562044068efc0b620c
moduleclass = 'chem'

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