mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-04 06:11:36 +01:00
modified: a/Autoconf/Autoconf-2.69.eb
new file: a/apptainer/apptainer-1.2.5.eb new file: a/apptainer/apptainer-1.3.0.eb modified: a/apptainer/apptainer-1.3.1.eb modified: d/Dakota/Dakota-6.15.0-foss-2021b.eb modified: d/Dakota/Dakota-6.15.0-intel-2021b.eb new file: g/GSL/GSL-2.7-intel-compilers-2023.2.1.eb modified: h/HDF5/HDF5-1.12.1-foss-2021b-parallel.eb new file: h/htop/htop-3.3.0.eb new file: l/libxc/libxc-6.2.2-intel-compilers-2023.2.1.eb new file: n/netCDF-Fortran/netCDF-Fortran-4.6.1-iimpi-2023b.eb new file: n/netCDF/netCDF-4.9.2-iimpi-2023b.eb new file: o/Octopus/Octopus-14.1-intel-2023b-mpi.eb new file: s/squashfs-tools/squashfs-tools-4.6.1.eb new file: u/uncertainties/uncertainties-3.1.7-foss-2023b.eb
This commit is contained in:
Lukas Krupcik
parent
290e55b9fc
commit
ba185e3268
@ -14,6 +14,7 @@ toolchain = SYSTEM
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source_urls = [GNU_SOURCE]
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['954bd69b391edc12d6a4a51a2dd1476543da5c6bbf05a95b59dc0dd6fd4c2969']
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dependencies = [('M4', '1.4.18')]
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48
a/apptainer/apptainer-1.2.5.eb
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48
a/apptainer/apptainer-1.2.5.eb
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@ -0,0 +1,48 @@
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# IT4Innovations
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# LK 2024
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# Dokoncit `make install` rucne, nejde bez ROOTa !!!
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# /apps/all/apptainer/1.2.5/etc/apptainer/apptainer.conf nv=yes !!!
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easyblock = 'ConfigureMake'
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name = 'apptainer'
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version = '1.2.5'
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homepage = 'https://github.com/apptainer/apptainer'
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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."
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toolchain = SYSTEM
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source_urls = ['https://github.com/apptainer/apptainer/releases/download/v%s/' % version]
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sources = ['apptainer-%(version)s.tar.gz']
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checksums = ['606b67ef97683e1420401718687d258b1034fdf2edae72eeacd0828dffbfc2c2']
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builddependencies = [
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('Go', '1.22.1'),
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]
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dependencies = [
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('squashfs-tools', '4.3'),
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]
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osdependencies = [
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('openssl-devel', 'libssl-dev', 'libopenssl-devel'),
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]
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skipsteps = ['configure']
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prebuildopts = './mconfig --prefix=%(installdir)s --with-suid && '
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buildopts = '-C ./builddir'
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postinstallcmds = [
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'echo "mksquashfs path = /apps/all/squashfs-tools/4.3/bin" >> %(installdir)s/etc/singularity/singularity.conf',
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]
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sanity_check_paths = {
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'files': ['bin/apptainer'],
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'dirs': ['bin', 'etc', 'libexec', 'var'],
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}
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moduleclass = 'tools'
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48
a/apptainer/apptainer-1.3.0.eb
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48
a/apptainer/apptainer-1.3.0.eb
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@ -0,0 +1,48 @@
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# IT4Innovations
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# LK 2024
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# Dokoncit `make install` rucne, nejde bez ROOTa !!!
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# /apps/all/apptainer/1.3.0/etc/apptainer/apptainer.conf nv=yes !!!
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easyblock = 'ConfigureMake'
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name = 'apptainer'
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version = '1.3.0'
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homepage = 'https://github.com/apptainer/apptainer'
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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."
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toolchain = SYSTEM
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source_urls = ['https://github.com/apptainer/apptainer/releases/download/v%s/' % version]
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sources = ['apptainer-%(version)s.tar.gz']
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checksums = ['553731a0b4f166a8c5a675cfeee991310e55ad89187e22b80a79c298a749661f']
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builddependencies = [
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('Go', '1.22.1'),
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]
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dependencies = [
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('squashfs-tools', '4.3'),
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]
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osdependencies = [
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('openssl-devel', 'libssl-dev', 'libopenssl-devel'),
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]
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skipsteps = ['configure']
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prebuildopts = './mconfig --prefix=%(installdir)s --with-suid && '
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buildopts = '-C ./builddir'
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postinstallcmds = [
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'echo "mksquashfs path = /apps/all/squashfs-tools/4.3/bin" >> %(installdir)s/etc/singularity/singularity.conf',
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]
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sanity_check_paths = {
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'files': ['bin/apptainer'],
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'dirs': ['bin', 'etc', 'libexec', 'var'],
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}
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moduleclass = 'tools'
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@ -2,7 +2,7 @@
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# LK 2024
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# Dokoncit `make install` rucne, nejde bez ROOTa !!!
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# /apps/all/apptainer/1.1.5/etc/apptainer/apptainer.conf nv=yes !!!
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# /apps/all/apptainer/1.3.1/etc/apptainer/apptainer.conf nv=yes !!!
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easyblock = 'ConfigureMake'
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@ -24,7 +24,7 @@ builddependencies = [
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]
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dependencies = [
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('squashfs-tools', '4.3'),
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('squashfs-tools', '4.6.1'),
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]
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osdependencies = [
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@ -14,7 +14,10 @@ toolchainopts = {'pic': True, 'usempi': True, 'optarch': False}
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sources = ['%(namelower)s-%(version)s-public-src-cli.tar.gz']
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source_urls = ['https://dakota.sandia.gov/sites/default/files/distributions/public/']
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checksums = ['47136b14a86143d0038735638da4578e']
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checksums = [
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'b6d971b7d6fe913aa64fef29cf8fcf55d0e5339f9f55fb164e3cc38716b48f61',
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'6bc07bddfe1fa058184bab592b5a68db71c43f42662493b22417659cfbf0b701'
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]
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patches = ['Dakota-6.15.0-fix_lapack_detection.patch']
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builddependencies = [('CMake', '3.21.1')]
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@ -14,7 +14,10 @@ toolchainopts = {'pic': True, 'usempi': True, 'opt': False}
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sources = ['%(namelower)s-%(version)s-public-src-cli.tar.gz']
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source_urls = ['https://dakota.sandia.gov/sites/default/files/distributions/public/']
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checksums = ['47136b14a86143d0038735638da4578e']
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checksums = [
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'b6d971b7d6fe913aa64fef29cf8fcf55d0e5339f9f55fb164e3cc38716b48f61',
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'6bc07bddfe1fa058184bab592b5a68db71c43f42662493b22417659cfbf0b701',
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]
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patches = ['Dakota-6.15.0-fix_lapack_detection.patch']
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builddependencies = [('CMake', '3.21.1')]
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28
g/GSL/GSL-2.7-intel-compilers-2023.2.1.eb
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28
g/GSL/GSL-2.7-intel-compilers-2023.2.1.eb
Normal file
@ -0,0 +1,28 @@
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# IT4Innovations
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# LK 2024
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easyblock = 'ConfigureMake'
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name = 'GSL'
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version = '2.7'
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homepage = 'https://www.gnu.org/software/gsl/'
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description = """The GNU Scientific Library (GSL) is a numerical library for C and C++ programmers.
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The library provides a wide range of mathematical routines such as random number generators, special functions
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and least-squares fitting."""
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toolchain = {'name': 'intel-compilers', 'version': '2023.2.1'}
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toolchainopts = {'unroll': True, 'pic': True, 'optarch': 'march=core-avx2'}
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source_urls = [GNU_SOURCE]
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['efbbf3785da0e53038be7907500628b466152dbc3c173a87de1b5eba2e23602b']
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sanity_check_paths = {
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'files': ['bin/%s' % x for x in ['gsl-config', 'gsl-histogram', 'gsl-randist']] +
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['include/gsl/gsl_types.h'] +
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['lib/lib%s.%s' % (x, SHLIB_EXT) for x in ['gsl', 'gslcblas']],
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'dirs': [],
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}
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moduleclass = 'numlib'
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@ -1,5 +1,5 @@
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# IT4Innovations 2021
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# LK
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# IT4Innovations
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# LK 2021
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name = 'HDF5'
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version = '1.12.1'
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@ -15,6 +15,7 @@ toolchainopts = {'pic': True, 'usempi': True}
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source_urls = [
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'https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['79c66ff67e666665369396e9c90b32e238e501f345afd2234186bfb8331081ca']
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# AMD/intel cpu
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import os
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31
h/htop/htop-3.3.0.eb
Normal file
31
h/htop/htop-3.3.0.eb
Normal file
@ -0,0 +1,31 @@
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# IT4Innovations
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# LK 2024
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easyblock = 'ConfigureMake'
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name = 'htop'
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version = "3.3.0"
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homepage = 'https://htop.dev'
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description = """An interactive process viewer for Unix"""
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toolchain = SYSTEM
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github_account = 'htop-dev'
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source_urls = [GITHUB_SOURCE]
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sources = ['%(version)s.tar.gz']
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checksums = ['1e5cc328eee2bd1acff89f860e3179ea24b85df3ac483433f92a29977b14b045']
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dependencies = [
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('ncurses', '6.4'),
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]
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preconfigopts = 'LIBS="$LIBS -ltinfo" && ./autogen.sh && '
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sanity_check_paths = {
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'files': ['bin/htop'],
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'dirs': ['share'],
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}
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moduleclass = 'tools'
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57
l/libxc/libxc-6.2.2-intel-compilers-2023.2.1.eb
Normal file
57
l/libxc/libxc-6.2.2-intel-compilers-2023.2.1.eb
Normal file
@ -0,0 +1,57 @@
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# IT4Innovations
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# lK 2024
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easyblock = 'CMakeMake'
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name = 'libxc'
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version = '6.2.2'
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homepage = 'https://libxc.gitlab.io'
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description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
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The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
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toolchain = {'name': 'intel-compilers', 'version': '2023.2.1'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'opt': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'opt': True}
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source_urls = ['https://gitlab.com/libxc/libxc/-/archive/%(version)s/']
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sources = [SOURCE_TAR_GZ]
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checksums = [('d1b65ef74615a1e539d87a0e6662f04baf3a2316706b4e2e686da3193b26b20f',
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'3b0523924579cf494cafc6fea92945257f35692b004217d3dfd3ea7ca780e8dc')]
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builddependencies = [
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('CMake', '3.27.6'),
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('Perl', '5.38.0'),
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]
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local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_XHOST=OFF "
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# don't disable building of third and fourth derivates, since it's required by some software that depends on libxc
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# (like ABINIT, which requires "3rd derivatives of energy")
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# see also https://github.com/pyscf/pyscf/issues/1103
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local_common_configopts += "-DDISABLE_KXC=OFF -DDISABLE_LXC=OFF"
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# perform iterative build to get both static and shared libraries
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configopts = [
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local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
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local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
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]
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# make sure that built libraries (libxc*.so*) in build directory are picked when running tests
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# this is required when RPATH linking is used
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pretestopts = "export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj:$LD_LIBRARY_PATH && "
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runtest = 'test'
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sanity_check_paths = {
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'files': ['bin/xc-info'] +
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['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
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'dirs': ['include', 'lib/pkgconfig', 'lib/cmake/Libxc'],
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}
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sanity_check_commands = ['xc-info 1']
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moduleclass = 'chem'
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35
n/netCDF-Fortran/netCDF-Fortran-4.6.1-iimpi-2023b.eb
Normal file
35
n/netCDF-Fortran/netCDF-Fortran-4.6.1-iimpi-2023b.eb
Normal file
@ -0,0 +1,35 @@
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# IT4Innovations
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# LK 2024
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name = 'netCDF-Fortran'
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version = '4.6.1'
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homepage = 'https://www.unidata.ucar.edu/software/netcdf/'
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description = """NetCDF (network Common Data Form) is a set of software libraries
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and machine-independent data formats that support the creation, access, and sharing of array-oriented
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scientific data."""
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toolchain = {'name': 'iimpi', 'version': '2023b'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'opt': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'usempi': True, 'opt': True}
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source_urls = ['https://github.com/Unidata/netcdf-fortran/archive/']
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sources = ['v%(version)s.tar.gz']
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checksums = ['40b534e0c81b853081c67ccde095367bd8a5eead2ee883431331674e7aa9509f']
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builddependencies = [
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('M4', '1.4.19'),
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]
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dependencies = [
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('netCDF', '4.9.2'),
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('bzip2', '1.0.8'),
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]
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# (too) parallel build fails, but single-core build is fairly quick anyway (~1min)
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parallel = 1
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moduleclass = 'data'
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68
n/netCDF/netCDF-4.9.2-iimpi-2023b.eb
Normal file
68
n/netCDF/netCDF-4.9.2-iimpi-2023b.eb
Normal file
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# IT4Innovations
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# LK 2024
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name = 'netCDF'
|
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version = '4.9.2'
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||||
|
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homepage = 'https://www.unidata.ucar.edu/software/netcdf/'
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description = """NetCDF (network Common Data Form) is a set of software libraries
|
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and machine-independent data formats that support the creation, access, and sharing of array-oriented
|
||||
scientific data."""
|
||||
|
||||
toolchain = {'name': 'iimpi', 'version': '2023b'}
|
||||
import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
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toolchainopts = {'usempi': True, 'opt': True, 'optarch': 'march=core-avx2'}
|
||||
else:
|
||||
toolchainopts = {'usempi': True, 'opt': True}
|
||||
|
||||
source_urls = ['https://github.com/Unidata/netcdf-c/archive/']
|
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sources = ['v%(version)s.tar.gz']
|
||||
patches = [
|
||||
'netCDF-4.9.0_skip-nasa-test.patch',
|
||||
]
|
||||
checksums = [
|
||||
{'v4.9.2.tar.gz': 'bc104d101278c68b303359b3dc4192f81592ae8640f1aee486921138f7f88cb7'},
|
||||
'19d99e03c048b037dc01f03f5b8ddc910ebaceb076d0f050540d348f26dfcd2a', # netCDF-4.9.0_skip-nasa-test.patch
|
||||
]
|
||||
|
||||
builddependencies = [
|
||||
('Autotools', '20220317'),
|
||||
('CMake', '3.27.6'),
|
||||
('Doxygen', '1.9.8'),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('HDF5', '1.14.3'),
|
||||
('cURL', '8.3.0'),
|
||||
('Szip', '2.1.1'),
|
||||
('zstd', '1.5.5'),
|
||||
('bzip2', '1.0.8'),
|
||||
('libxml2', '2.11.5'),
|
||||
]
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||||
|
||||
# disable Szip, zlib parallel I/O tests, since these can hang on some systems, e.g. generoso
|
||||
# see: https://github.com/easybuilders/easybuild-easyconfigs/pull/16834
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||||
# and https://github.com/easybuilders/easybuild-easyconfigs/pull/17107#issuecomment-1432947172
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# and https://github.com/easybuilders/easybuild-easyconfigs/pull/18523#issuecomment-1675313158
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preconfigopts = ("sed -i -e 's|@MPIEXEC@ -n 16 ./tst_parallel3|echo \"skipped by EasyBuild\"|g'"
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||||
" -e 's|@MPIEXEC@ -n 4 ./tst_parallel5|echo \"skipped by EasyBuild\"|g'"
|
||||
" -e 's|@MPIEXEC@ -n 4 ./tst_parallel_zlib|echo \"skipped by EasyBuild\"|g'"
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||||
" -e 's|@MPIEXEC@ -n 4 ./tst_parallel_compress|echo \"skipped by EasyBuild\"|g'"
|
||||
" %(builddir)s/%(namelower)s-c-%(version)s/nc_test4/run_par_test.sh.in &&")
|
||||
|
||||
# make sure both static and shared libs are built
|
||||
# and disable "remote" tests that access a unreliable external test server over internet
|
||||
configopts = [
|
||||
"-DENABLE_DAP_REMOTE_TESTS=OFF -DBUILD_SHARED_LIBS=OFF",
|
||||
"-DENABLE_DAP_REMOTE_TESTS=OFF -DBUILD_SHARED_LIBS=ON",
|
||||
]
|
||||
|
||||
buildopts = 'CFLAGS="-O3 -fPIC"'
|
||||
|
||||
# some tests try to start 16 MPI ranks, so we need to allow oversubscription to avoid failing tests
|
||||
pretestopts = "OMPI_MCA_rmaps_base_oversubscribe=1 "
|
||||
|
||||
runtest = 'test'
|
||||
|
||||
moduleclass = 'data'
|
||||
61
o/Octopus/Octopus-14.1-intel-2023b-mpi.eb
Normal file
61
o/Octopus/Octopus-14.1-intel-2023b-mpi.eb
Normal file
@ -0,0 +1,61 @@
|
||||
# IT4Innovation
|
||||
# LK 202m
|
||||
|
||||
easyblock = 'ConfigureMake'
|
||||
|
||||
name = 'Octopus'
|
||||
version = '14.1'
|
||||
versionsuffix = '-mpi'
|
||||
|
||||
homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page'
|
||||
description = """Octopus is a scientific program aimed at the ab initio virtual experimentation
|
||||
on a hopefully ever-increasing range of system types. Electrons are described quantum-mechanically
|
||||
within density-functional theory (DFT), in its time-dependent form (TDDFT) when doing simulations
|
||||
in time. Nuclei are described classically as point particles.
|
||||
Electron-nucleus interaction is described within the pseudopotential approximation."""
|
||||
|
||||
toolchain = {'name': 'intel', 'version': '2023b'}
|
||||
import os
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
toolchainopts = {'usempi': True, 'opt': True, 'optarch': 'march=core-avx2'}
|
||||
else:
|
||||
toolchainopts = {'usempi': True, 'opt': True}
|
||||
|
||||
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
|
||||
prebuildopts = "echo %(builddir)s && while read i; do echo $i; sed 's|-xHost|-march=core-avx2|g' -i $i; done < <(grep xHost %(builddir)s -R | cut -d ':' -f 1 | sort -u) && "
|
||||
|
||||
sources = [SOURCELOWER_TAR_GZ]
|
||||
source_urls = ['https://octopus-code.org/download/%(version)s/']
|
||||
checksums = ['6955f4020e69f038650a24509ff19ef35de4fd34e181539f92fa432db9b66ca7']
|
||||
|
||||
builddependencies = [
|
||||
('Bison', '3.8.2'),
|
||||
('Perl', '5.38.0'),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('libxc', '6.2.2'),
|
||||
('netCDF', '4.9.2'),
|
||||
('netCDF-Fortran', '4.6.1'),
|
||||
('FFTW', '3.3.10', '', ('GCC', '13.2.0')),
|
||||
('GSL', '2.7'),
|
||||
]
|
||||
|
||||
configopts = 'FC="mpiifort" FCFLAGS="-O2 -march=core-avx2" --disable-openmp --enable-mpi --enable-newuoa --disable-python --disable-gdlib '
|
||||
configopts += '--with-libxc-prefix=$EBROOTLIBXC --with-gsl-prefix=$EBROOTGSL '
|
||||
configopts += '--with-blas="-L$BLAS_LIB_DIR $LIBBLAS" '
|
||||
configopts += '--with-blacs="$MKLROOT/lib/intel64/libmkl_blacs_intelmpi_lp64.a" '
|
||||
configopts += '--with-scalapack="$MKLROOT/lib/intel64/libmkl_scalapack_lp64.a" '
|
||||
configopts += '--with-netcdf-prefix=$EBROOTNETCDFMINFORTRAN '
|
||||
#configopts += '--with-etsf-io-prefix=$EBROOTETSF_IO '
|
||||
#configopts += '--with-pfft-prefix=$EBROOTPFFT --with-mpifftw-prefix=$EBROOTFFTW '
|
||||
|
||||
# approx. 8/228 checks fail
|
||||
#runtest = 'MPIEXEC=`which mpirun` check'
|
||||
|
||||
#sanity_check_paths = {
|
||||
# 'files': ["bin/octopus_mpi"],
|
||||
# 'dirs': []
|
||||
#}
|
||||
|
||||
moduleclass = 'chem'
|
||||
29
s/squashfs-tools/squashfs-tools-4.6.1.eb
Normal file
29
s/squashfs-tools/squashfs-tools-4.6.1.eb
Normal file
@ -0,0 +1,29 @@
|
||||
# IT4Innovations
|
||||
# LK 2024
|
||||
|
||||
easyblock = 'ConfigureMake'
|
||||
|
||||
name = 'squashfs-tools'
|
||||
version = '4.6.1'
|
||||
|
||||
homepage = 'http://squashfs.sourceforge.net/'
|
||||
description = """Squashfs is a local_compressed read-only filesystem for Linux."""
|
||||
|
||||
toolchain = SYSTEM
|
||||
|
||||
source_urls = ['https://github.com/plougher/squashfs-tools/archive/refs/tags/']
|
||||
sources = ['%(version)s.tar.gz']
|
||||
checksums = ['94201754b36121a9f022a190c75f718441df15402df32c2b520ca331a107511c']
|
||||
|
||||
skipsteps = ['configure']
|
||||
|
||||
start_dir = 'squashfs-tools'
|
||||
|
||||
prebuildopts = 'sed -i "s|INSTALL_PREFIX = /usr/local|INSTALL_PREFIX = %(installdir)s|g" Makefile && '
|
||||
|
||||
sanity_check_paths = {
|
||||
'files': ['bin/mksquashfs', 'bin/unsquashfs'],
|
||||
'dirs': [],
|
||||
}
|
||||
|
||||
moduleclass = 'devel'
|
||||
27
u/uncertainties/uncertainties-3.1.7-foss-2023b.eb
Normal file
27
u/uncertainties/uncertainties-3.1.7-foss-2023b.eb
Normal file
@ -0,0 +1,27 @@
|
||||
# IT4Innovations
|
||||
# LK 2024
|
||||
|
||||
easyblock = 'PythonPackage'
|
||||
|
||||
name = 'uncertainties'
|
||||
version = '3.1.7'
|
||||
|
||||
homepage = 'http://uncertainties-python-package.readthedocs.io'
|
||||
description = """Transparent calculations with uncertainties on the quantities involved (aka error propagation);
|
||||
fast calculation of derivatives"""
|
||||
|
||||
toolchain = {'name': 'foss', 'version': '2023b'}
|
||||
|
||||
dependencies = [
|
||||
('Python', '3.11.5'),
|
||||
('SciPy-bundle', '2023.11'),
|
||||
]
|
||||
|
||||
sources = [SOURCE_TAR_GZ]
|
||||
checksums = ['80111e0839f239c5b233cb4772017b483a0b7a1573a581b92ab7746a35e6faab']
|
||||
|
||||
use_pip = True
|
||||
download_dep_fail = True
|
||||
sanity_pip_check = True
|
||||
|
||||
moduleclass = 'lib'
|
||||
Loading…
x
Reference in New Issue
Block a user