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new file: a/ANSYS/ANSYS-2023R1-intel-2022a-alamerini.eb

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new file:   a/arpack-ng/arpack-ng-3.8.0-intel-2022a.eb
	new file:   c/Code_Aster/Code_Aster-14.6-Python-3.11.3-GCC-12.3.0.eb
	new file:   d/DFTB+/DFTB+-23.1-intel-2022a.eb
	new file:   d/dftd3-lib/dftd3-lib-0.10-GCC-11.3.0.eb
	new file:   d/dftd3-lib/dftd3-lib-0.9.2-GCC-11.3.0.eb
	new file:   d/dftd3-lib/dftd3-lib-0.9.2-GCC-12.2.0.eb
	new file:   e/ELPA/ELPA-2022.05.001-intel-2022b.eb
	new file:   e/ELSI/ELSI-2.9.1-intel-2022a.eb
	new file:   h/HDF5/HDF5-1.10.3-foss-2022b.eb
	new file:   h/HDF5/HDF5-1.10.3.patch
	new file:   m/MEDCoupling/MEDCOUPLING-9.10.0-foss-2022b.eb
	new file:   m/medfile/medfile-4.1.1-foss-2021b.eb
	new file:   m/medfile/medfile-4.1.1-foss-2022b.eb
	new file:   o/ORCA/ORCA-5.0.3-foss-2022a.eb
	new file:   o/ORCA/ORCA-5.0.3-foss-2022b.eb
	new file:   o/OVITO/OVITO-3.9.2-GCCcore-12.2.0-pro.eb
	new file:   o/OpenMPI/OpenMPI-4.1.0-GCC-10.2.0.eb
	new file:   p/Python/Python-3.11.3-GCCcore-12.3.0-test.eb
	new file:   p/Python/Python-3.8.6-GCCcore-10.2.0-alpha.eb
	new file:   p/Python/Python-3.8.6-GCCcore-9.3.0-alpha.eb
	new file:   s/SALOME_CONFIGURATION/SALOME_CONFIGURATION-9.10.0.eb
	new file:   t/tblite/tblite-0.3.0-intel-2022a.eb
	new file:   t/tblite/tblite-0.3.0-intel-2022b.eb
	new file:   x/XZ/XZ-5.4.2-GCCcore-12.3.0.eb
This commit is contained in:
Lukas Krupcik 2023-09-14 09:04:23 +02:00
parent ae51ac22ce
commit 21aadb6bd4
25 changed files with 1852 additions and 0 deletions
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# IT4Innovations
# LK 2021
name = 'ANSYS'
version = '2023R1'
versionsuffix = '-alamerini'
homepage = 'http://www.ansys.com'
description = """ANSYS simulation software enables organizations to confidently predict
how their products will operate in the real world. We believe that every product is
a promise of something greater. """
toolchain = SYSTEM
sources = [
{'filename': '%(name)s%(version)s_LINX64_DISK1.iso', 'extract_cmd': '7z x -aos %s'},
{'filename': '%(name)s%(version)s_LINX64_DISK2.iso', 'extract_cmd': '7z x -aos %s'},
{'filename': '%(name)s%(version)s_LINX64_DISK3.iso', 'extract_cmd': '7z x -aos %s'},
]
checksums = [
{'ANSYS2023R1_LINX64_DISK1.iso': 'fa3f75c1fa14ae7cf2da56e9912151b4'},
{'ANSYS2023R1_LINX64_DISK2.iso': '7cd1c490aeeeede3b8651c747002e4f2'},
{'ANSYS2023R1_LINX64_DISK3.iso': '677341a8fd5cb45535115345c7dd55b9'},
]
osdependencies = [('p7zip', 'p7zip-plugins')]
import os
license_server = os.getenv('EB_ANSYS_LICENSE_SERVER', '150.217.19.70')
license_server_port = os.getenv('EB_ANSYS_LICENSE_SERVER_PORT', '2335:1085')
moduleclass = 'tools'

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# IT$Innovations
# LK 2023
easyblock = 'ConfigureMake'
name = 'arpack-ng'
version = "3.8.0"
homepage = 'https://github.com/opencollab/arpack-ng'
description = """ARPACK is a collection of Fortran77 subroutines designed to solve large scale eigenvalue problems."""
toolchain = {'name': 'intel', 'version': '2022a'}
toolchainopts = {'pic': True, 'usempi': True}
github_account = 'opencollab'
source_urls = [GITHUB_SOURCE]
sources = ['%(version)s.tar.gz']
checksums = ['ada5aeb3878874383307239c9235b716a8a170c6d096a6625bfd529844df003d']
builddependencies = [
('Autotools', '20220317'),
('pkg-config', '0.29.2'),
]
dependencies = [
('Eigen', '3.4.0')
]
preconfigopts = "sh bootstrap && "
configopts = '--enable-mpi --with-pic --with-blas="$LIBBLAS" --with-lapack="$LIBLAPACK"'
sanity_check_paths = {
'files': ["lib64/libarpack.la", "lib64/libarpack.%s" % SHLIB_EXT,
"lib64/libparpack.la", "lib64/libparpack.%s" % SHLIB_EXT],
'dirs': []
}
moduleclass = 'numlib'

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# IT4Innovations
# LK 2023
easyblock = 'PythonPackage'
name = 'Code-Aster'
version = '14.6'
homepage = 'https://code-aster.org/V2/spip.php?article272'
description = """Code_Aster is a free and open source software package for civil and structural engineering, finite element analysis and numerical simulation in structural mechanics."""
toolchain = {'name': 'GCC', 'version': '12.3.0'}
source_urls = ['https://code-aster.org/FICHIERS/']
sources = ['ster-full-src-%(version)s.0-1.noarch.tar.gz']
checksums = ['42']
dependencies = [
('binutils', '2.40'),
('Python', '3.11.3'),
('Tk', '8.6.13'),
('Bison', '3.8.2'),
('flex', '2.6.4'),
('Boost', '1.82.0'),
('zlib', '1.2.13'),
('NVHPC', '23.7', '', True)
]
sanity_check_paths = {'files': [], 'dirs': [
'lib/python3.6/site-packages/%(name)s-%(version)s-py3.6-linux-x86_64.egg/numpy'], }
sanity_check_commands = [
('python', '-c "import numpy; assert(numpy.__version__ == \'%(version)s\')"')]
moduleclass = 'python'

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# IT4Innovations
# LK 2023
easyblock = 'CMakeMake'
name = 'DFTB+'
version = '23.1'
homepage = 'https://www.dftb-plus.info'
description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package.
It is based on the Density Functional Tight Binding (DFTB) method, containing
almost all of the useful extensions which have been developed for the DFTB
framework so far. Using DFTB+ you can carry out quantum mechanical simulations
like with ab-initio density functional theory based packages, but in an
approximate way gaining typically around two order of magnitude in speed."""
toolchain = {'name': 'intel', 'version': '2022a'}
# AMD/intel cpu
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
toolchainopts = {'lowopt': True, 'optarch': 'march=core-avx2'}
else:
toolchainopts = {'lowopt': True, 'optarch': False}
local_external_dir = '%%(builddir)s/dftbplus-%%(version)s/external/%s/origin/'
local_external_extract = 'mkdir -p %s && tar -C %s' % (local_external_dir, local_external_dir)
local_external_extract += ' --strip-components=1 -xzf %%s'
sources = [
{
# DFTB+ source code
'source_urls': ['https://github.com/dftbplus/dftbplus/archive'],
'download_filename': '%(version)s.tar.gz',
'filename': SOURCE_TAR_GZ,
},
{
# Slater-Koster (slakos) data for testing
'source_urls': ['https://github.com/dftbplus/testparams/archive'],
'download_filename': 'd0ea16df2b56d14c7c3dc9329a8d3bac9fea50a0.tar.gz',
'filename': 'slakos-data-%(version)s.tar.gz',
'extract_cmd': local_external_extract % ('slakos', 'slakos'),
},
]
checksums = [
'e3dfc60f533438fcaac394ad41fff5a5e46a3ae94bfa1a5fd05f71240cf70345', # DFTB+-23.1.tar.gz
'9b64193368a13ae7c238399da8be2b3730a0f3273f9bf6c8054b2ff57d748823', # slakos-data-23.1.tar.gz
]
builddependencies = [
('CMake', '3.24.3'),
]
dependencies = [
# ('Python', '3.8.6'),
# ('SciPy-bundle', '2020.11'),
# ('arpack-ng', '3.8.0'),
('dftd3-lib', '0.9.2', '', ('GCC', '11.3.0')),
# ('ELSI', '2.9.1'),
('tblite', '0.3.0'),
('arpack-ng', '3.8.0'),
]
# ELSI or Arpack
# Enable MPI parallelism and ELSI
#configopts = ' -DWITH_MPI=0 -DWITH_ELSI=1 '
# Use DFTD3 from += ' WITH_DFTD3=1 COMPILE_DFTD3=0 DFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
configopts = ' -DWITH_DFTD3=1 -DCOMPILE_DFTD3=0 -DDFTD3_INCS="-I$EBROOTDFTD3MINLIB/include"'
configopts += ' -DDFTD3_LIBS="-L$EBROOTDFTD3MINLIB/lib -ldftd3"'
# Link to tblite
configopts += ' -DWITH_TBLITE=1 '
# Link to Arpack
configopts += ' -DWITH_ARPACK=1 -DARPACK_LIBS="-L$EBROOTARPACKMINNG/lib -larpack" -DARPACK_NEEDS_LAPACK=1'
installopts = 'INSTALLDIR="%(installdir)s"'
sanity_check_paths = {
'files': ['bin/' + x for x in ['dftb+', 'modes', 'waveplot']],
'dirs': []
}
moduleclass = 'phys'

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# IT4Innovations
# LK 2023
easyblock = 'MakeCp'
name = 'dftd3-lib'
version = '0.10'
homepage = 'https://github.com/dftbplus/dftd3-lib'
description = """This is a repackaged version of the DFTD3 program by S. Grimme and his coworkers.
The original program (V3.1 Rev 1) was downloaded at 2016-04-03. It has been
converted to free format and encapsulated into modules."""
toolchain = {'name': 'GCC', 'version': '11.3.0'}
toolchainopts = {'pic': True}
github_account = 'dftbplus'
source_urls = [GITHUB_SOURCE]
sources = ['%(version)s.tar.gz']
#patches = ['dftd3-lib-%(version)s_fix-extras-syntax.patch']
checksums = [
'db61bc6c7c699628e8c5bf2018ea38de03a53eac38014e06845829d765caf6bb',
# '717e719170258544555bfc33390a70c2573d971c6548d8f2c951a5606ec77f74',
]
parallel = 1
buildopts = 'FC="$FC" FCFLAGS="$FCFLAGS" LNFLAGS="$LDFLAGS"'
files_to_copy = [
(['prg/dftd3', 'test/testapi'], 'bin'),
(['lib/libdftd3.a'], 'lib'),
(['lib/*.mod', 'prg/*.mod'], 'include'),
(['doc/man.pdf', 'CHANGELOG.rst', 'LICENSE', 'README.rst'], 'share'),
]
sanity_check_paths = {
'files': ['bin/dftd3', 'bin/testapi', 'lib/libdftd3.a'],
'dirs': ['include', 'share'],
}
moduleclass = 'chem'

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# IT4Innovations
# LK 2023
easyblock = 'MakeCp'
name = 'dftd3-lib'
version = '0.9.2'
homepage = 'https://github.com/dftbplus/dftd3-lib'
description = """This is a repackaged version of the DFTD3 program by S. Grimme and his coworkers.
The original program (V3.1 Rev 1) was downloaded at 2016-04-03. It has been
converted to free format and encapsulated into modules."""
toolchain = {'name': 'GCC', 'version': '11.3.0'}
toolchainopts = {'pic': True}
github_account = 'dftbplus'
source_urls = [GITHUB_SOURCE]
sources = ['%(version)s.tar.gz']
patches = ['dftd3-lib-%(version)s_fix-extras-syntax.patch']
checksums = [
'4178f3cf2f3e7e982a7084ec66bac92b4fdf164537d9fc0ada840a11b784f0e0',
'717e719170258544555bfc33390a70c2573d971c6548d8f2c951a5606ec77f74',
]
parallel = 1
buildopts = 'FC="$FC" FCFLAGS="$FCFLAGS" LNFLAGS="$LDFLAGS"'
files_to_copy = [
(['prg/dftd3', 'test/testapi'], 'bin'),
(['lib/libdftd3.a'], 'lib'),
(['lib/*.mod', 'prg/*.mod'], 'include'),
(['doc/man.pdf', 'CHANGELOG.rst', 'LICENSE', 'README.rst'], 'share'),
]
sanity_check_paths = {
'files': ['bin/dftd3', 'bin/testapi', 'lib/libdftd3.a'],
'dirs': ['include', 'share'],
}
moduleclass = 'chem'

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# IT4Innovations
# LK 2023
easyblock = 'MakeCp'
name = 'dftd3-lib'
version = '0.9.2'
homepage = 'https://github.com/dftbplus/dftd3-lib'
description = """This is a repackaged version of the DFTD3 program by S. Grimme and his coworkers.
The original program (V3.1 Rev 1) was downloaded at 2016-04-03. It has been
converted to free format and encapsulated into modules."""
toolchain = {'name': 'GCC', 'version': '12.2.0'}
toolchainopts = {'pic': True}
github_account = 'dftbplus'
source_urls = [GITHUB_SOURCE]
sources = ['%(version)s.tar.gz']
patches = ['dftd3-lib-%(version)s_fix-extras-syntax.patch']
checksums = [
'4178f3cf2f3e7e982a7084ec66bac92b4fdf164537d9fc0ada840a11b784f0e0',
'717e719170258544555bfc33390a70c2573d971c6548d8f2c951a5606ec77f74',
]
parallel = 1
buildopts = 'FC="$FC" FCFLAGS="$FCFLAGS" LNFLAGS="$LDFLAGS"'
files_to_copy = [
(['prg/dftd3', 'test/testapi'], 'bin'),
(['lib/libdftd3.a'], 'lib'),
(['lib/*.mod', 'prg/*.mod'], 'include'),
(['doc/man.pdf', 'CHANGELOG.rst', 'LICENSE', 'README.rst'], 'share'),
]
sanity_check_paths = {
'files': ['bin/dftd3', 'bin/testapi', 'lib/libdftd3.a'],
'dirs': ['include', 'share'],
}
moduleclass = 'chem'

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# IT4Innovations
# LK 2023
name = 'ELPA'
version = '2022.05.001'
homepage = 'https://elpa.mpcdf.mpg.de/'
description = """Eigenvalue SoLvers for Petaflop-Applications."""
toolchain = {'name': 'intel', 'version': '2022b'}
toolchainopts = {'openmp': True, 'usempi': 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-%(version)s_fix_hardcoded_perl_path.patch']
checksums = [
{'elpa-new_release_2022.05.001.tar.gz': '96ff14abe53cc3652ba290a0e309d238147fbbfe054d783efee9890f5f23802d'},
# {'ELPA-2022.05.001_fix_hardcoded_perl_path.patch':
# '1666a133393b3947a80069ae170a51f4d574956f384c01b7018e4b551726a3a2'},
]
builddependencies = [
('Autotools', '20220317'),
# remove_xcompiler script requires 'python' command,
# ('Python', '3.10.8'),
# ('Perl', '5.36.0'),
]
preconfigopts = './autogen.sh && '
preconfigopts += 'export LDFLAGS="-lm $LDFLAGS" && '
preconfigopts += 'autoreconf && '
preconfigopts = "export FC='mpiifort' && "
preconfigopts += "export CC='mpicc' && "
preconfigopts += 'export FCFLAGS="-O3 -xAVX2" && '
preconfigopts += 'export CFLAGS="-O3 -march=native -mavx2 -mfma -funsafe-loop-optimizations -funsafe-math-optimizations -ftree-vect-loop-version -ftree-vectorize" && '
preconfigopts += 'export SCALAPACK_LDFLAG=S"-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread " && '
preconfigopts += 'export SCALAPACK_FCFLAGS="-I$MKL_HOME/include/intel64/lp64" && '
maxparallel = 1
moduleclass = 'math'

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# IT4Innovations
# LK 2023
name = 'ELSI'
version = '2.9.1'
homepage = 'https://wordpress.elsi-interchange.org/'
description = """ELSI provides and enhances scalable, open-source software library solutions for
electronic structure calculations in materials science, condensed matter physics, chemistry, and many other fields.
ELSI focuses on methods that solve or circumvent eigenvalue problems in electronic structure theory.
The ELSI infrastructure should also be useful for other challenging eigenvalue problems.
"""
toolchain = {'name': 'intel', 'version': '2022a'}
toolchainopts = {'usempi': True, 'pic': True}
source_urls = ['https://wordpress.elsi-interchange.org/wp-content/uploads/2022/05/']
sources = ['elsi_interface-v%(version)s.tar.gz']
checksums = ['ad3dc163159a79f7a83f360265f2446920c151ecce9c294136e630fe424f1d29']
builddependencies = [
('flex', '2.6.4'),
('Bison', '3.8.2'),
('CMake', '3.24.3'),
]
dependencies = [
('ELPA', '2022.05.001'),
# ('SLEPc', '3.13.3'),
]
configopts = '-DENABLE_BSEPACK=ON -DCMAKE_C_COMPILER="$CC" -DCMAKE_CXX_COMPILER="$CXX" -DCMAKE_Fortran_COMPILER="$F90" '
# SLEPc and internal PEXSI can't coexist due to conflicting dependencies
build_internal_pexsi = False
#runtest = True
moduleclass = 'math'

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name = 'HDF5'
easyblock = 'CMakeMake'
version = '1.10.3'
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."""
source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
sources = ['hdf5-%(version)s.tar.gz']
checksums = [
'b600d7c914cfa80ae127cd1a1539981213fee9994ac22ebec9e3845e951d9b39',
'ecd32e24eada9e4bd2ded272addc678bda8812d381aab0b5189bbfaa92c4b6d4'
]
patches = [
'HDF5-1.10.3.patch' # Pthread patch
]
toolchain = {
'name': 'foss',
'version': '2022b'
}
toolchainopts = {'pic': True}
dependencies = [
('zlib', '1.2.12'),
('Szip', '2.1.1'),
]
builddependencies = [('CMake', '3.24.3')]
configopts = ' -DBUILD_SHARED_LIBS:BOOL=ON'
configopts += ' -DHDF5_ALLOW_EXTERNAL_SUPPORT:BOOL=ON'
configopts += ' -DHDF5_BUILD_HL_LIB:BOOL=ON'
configopts += ' -DHDF5_ENABLE_THREADSAFE:BOOL=ON'
configopts += ' -DALLOW_UNSUPPORTED:BOOL=ON'
configopts += ' -DHDF5_BUILD_CPP_LIB:BOOL=ON'
# Disable Parallel
configopts += ' -DHDF5_ENABLE_PARALLEL:BOOL=OFF'
moduleclass = 'data'

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diff -Naur --exclude=CVS --exclude=.git hdf5-1.10.3_orig/src/CMakeLists.txt hdf5-1.10.3_patched/src/CMakeLists.txt
--- hdf5-1.10.3_orig/src/CMakeLists.txt 2018-08-10 00:36:31.000000000 +0300
+++ hdf5-1.10.3_patched/src/CMakeLists.txt 2018-10-10 16:25:28.196773245 +0300
@@ -954,9 +954,10 @@
$<$<BOOL:${HDF5_ENABLE_DEBUG_APIS}>:H5Z_DEBUG;H5T_DEBUG;H5ST_DEBUG;H5S_DEBUG;H5O_DEBUG;H5I_DEBUG;H5HL_DEBUG;H5F_DEBUG;H5D_DEBUG;H5B2_DEBUG;H5AC_DEBUG>
)
TARGET_C_PROPERTIES (${HDF5_LIBSH_TARGET} SHARED)
+ get_property(_threads_libs TARGET Threads::Threads PROPERTY INTERFACE_LINK_LIBRARIES)
target_link_libraries (${HDF5_LIBSH_TARGET}
PRIVATE ${LINK_LIBS} ${LINK_COMP_LIBS} "$<$<BOOL:${HDF5_ENABLE_PARALLEL}>:${MPI_C_LIBRARIES}>"
- PUBLIC $<$<NOT:$<PLATFORM_ID:Windows>>:${CMAKE_DL_LIBS}> $<$<BOOL:${HDF5_ENABLE_THREADSAFE}>:Threads::Threads>
+ PUBLIC $<$<NOT:$<PLATFORM_ID:Windows>>:${CMAKE_DL_LIBS}> $<$<BOOL:${HDF5_ENABLE_THREADSAFE}>:${_threads_libs}>
)
set_global_variable (HDF5_LIBRARIES_TO_EXPORT "${HDF5_LIBRARIES_TO_EXPORT};${HDF5_LIBSH_TARGET}")
H5_SET_LIB_OPTIONS (${HDF5_LIBSH_TARGET} ${HDF5_LIB_NAME} SHARED "LIB")

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name = "MEDCoupling"
easyblock = "CMakeMake"
version = "9.10.0"
homepage = 'https://www.salome-platform.org'
description = """The MEDCoupling tool gathers several powerful functionalities
around the input and output data of simulation codes (meshes and fields
mainly)."""
source_urls = ['https://files.salome-platform.org/Salome/other']
sources = [{
"filename": SOURCE_TAR_GZ,
"git_config": {
"url": "http://git.salome-platform.org/gitpub/tools",
"repo_name": "medcoupling",
"tag": "V9_10_0",
"recursive": True
}
}]
checksums = ['160956524ab211ea67108357ba7aa2eda8b2c3cc6b08b44ea6c8daad3674543a']
toolchain = {
'name': 'foss',
'version': '2022b'
}
toolchainopts = {'pic': True}
modextrapaths = {
'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'
}
dependencies = [
('HDF5', '1.10.3'),
('Python', '3.10.8'),
('medfile', '4.1.1'),
('SWIG', '4.1.1'),
('SALOME_CONFIGURATION', '9.10.0', '', SYSTEM)
]
builddependencies = [('CMake', '3.24.3')]
preconfigopts = "CONFIGURATION_ROOT_DIR=${EBROOTSALOME_CONFIGURATION}"
configopts = " -DMEDCOUPLING_ENABLE_PYTHON=ON"
# Disable MPI features
configopts += " -DMEDCOUPLING_ENABLE_PARTITIONER=OFF"
configopts += " -DMEDCOUPLING_ENABLE_RENUMBER=OFF"
configopts += " -DMEDCOUPLING_PARTITIONER_METIS=OFF"
configopts += " -DMEDCOUPLING_PARTITIONER_PARMETIS=OFF"
configopts += " -DMEDCOUPLING_PARTITIONER_SCOTCH=OFF"
configopts += " -DMEDCOUPLING_PARTITIONER_PTSCOTCH=OFF"
# Enable Reading/Writing from/to MED files.
configopts += " -DMEDCOUPLING_MICROMED=OFF"
# Use 64 bit integer IDs.
configopts += " -DMEDCOUPLING_USE_64BIT_IDS=ON"
# Disable tests and disable documentation
configopts += " -DMEDCOUPLING_BUILD_TESTS=OFF"
configopts += " -DMEDCOUPLING_BUILD_DOC=OFF"
configopts += " -DMEDCOUPLING_WITH_FILE_EXAMPLES=OFF"
moduleclass = 'data'

42
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# IT4Innovations
# LK 2023
name = "medfile"
easyblock = "ConfigureMake"
version = "4.1.1"
homepage = 'https://www.salome-platform.org'
description = """The MED file format is a specialization of the HDF5
standard."""
source_urls = ['https://files.salome-platform.org/Salome/other']
sources = ['med-%(version)s.tar.gz']
checksums = [
('sha256', 'dc2b5d54ebf0666e3ff2e974041d2ab0da906061323537023ab165d573389dd0')
]
toolchain = {
'name': 'foss',
'version': '2021b'
}
#toolchainopts = {'pic': True}
dependencies = [
('HDF5', '1.12.1'),
('Python', '3.9.6')
]
builddependencies = [('CMake', '3.22.1')]
preconfigopts = 'FFLAGS="-g -O2 -ffixed-line-length-none -fdefault-integer-8"'
preconfigopts += ' FCFLAGS=-fdefault-integer-8'
configopts = ' CFLAGS=-m64 CXXFLAGS=-m64'
configopts += ' --enable-python=yes'
configopts += ' --enable-mesgerr'
configopts += " --with-hdf5=${EBROOTHDF5}"
# No parallel
configopts += ' --with-swig=no'
moduleclass = 'data'

39
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name = "medfile"
easyblock = "ConfigureMake"
version = "4.1.1"
homepage = 'https://www.salome-platform.org'
description = """The MED file format is a specialization of the HDF5
standard."""
source_urls = ['https://files.salome-platform.org/Salome/other']
sources = ['med-%(version)s.tar.gz']
checksums = [
('sha256', 'dc2b5d54ebf0666e3ff2e974041d2ab0da906061323537023ab165d573389dd0')
]
toolchain = {
'name': 'foss',
'version': '2022b'
}
toolchainopts = {'pic': True}
dependencies = [
('HDF5', '1.10.3'),
('Python', '3.10.8')
]
builddependencies = [('CMake', '3.24.3')]
preconfigopts = 'FFLAGS="-g -O2 -ffixed-line-length-none -fdefault-integer-8"'
preconfigopts += ' FCFLAGS=-fdefault-integer-8'
configopts = ' CFLAGS=-m64 CXXFLAGS=-m64'
configopts += ' --enable-python=yes'
configopts += ' --enable-mesgerr'
configopts += " --with-hdf5=${EBROOTHDF5}"
# No parallel
configopts += ' --with-swig=no'
moduleclass = 'data'

35
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# IT4Innovations
# LK 2023
easyblock = "PackedBinary"
name = "ORCA"
version = '5.0.3'
homepage = 'http://cec.mpg.de/forum/'
docurls = 'https://www.orcasoftware.de/tutorials_orca/'
description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
with specific emphasis on spectroscopic properties of open-shell molecules.
It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
and multireference correlated ab initio methods.
It can also treat environmental and relativistic effects."""
toolchain = {'name': 'foss', 'version': '2022a' }
# Download from https://orcaforum.kofo.mpg.de
sources = ['orca_5_0_3_linux_x86-64_openmpi411.tar.gz']
checksums = ['4d860698816e83793a0e5889cbdf17a24c81bd0ec9af358f7dc9369abf6fca59']
sanity_check_paths = {
'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf',
'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc',
'rocis', 'scf', 'scfgrad', 'soc'] for y in ['', '_mpi']] +
['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib',
'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc',
'md', 'mergefrag', 'ndoint', 'numfreq', 'plot',
'pltvib', 'pop', 'rel', 'vib', 'vpot']] +
['orca'],
'dirs': [],
}
moduleclass = 'chem'

35
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# IT4Innovations
# LK 2023
easyblock = "PackedBinary"
name = "ORCA"
version = '5.0.3'
homepage = 'http://cec.mpg.de/forum/'
docurls = 'https://www.orcasoftware.de/tutorials_orca/'
description = """ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry
with specific emphasis on spectroscopic properties of open-shell molecules.
It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single-
and multireference correlated ab initio methods.
It can also treat environmental and relativistic effects."""
toolchain = {'name': 'foss', 'version': '2022b' }
# Download from https://orcaforum.kofo.mpg.de
sources = ['orca_5_0_3_linux_x86-64_openmpi411.tar.gz']
checksums = ['4d860698816e83793a0e5889cbdf17a24c81bd0ec9af358f7dc9369abf6fca59']
sanity_check_paths = {
'files': ['orca_%s%s' % (x, y) for x in ['anoint', 'casscf', 'cis', 'cpscf',
'eprnmr', 'gtoint', 'mdci', 'mp2', 'mrci', 'pc',
'rocis', 'scf', 'scfgrad', 'soc'] for y in ['', '_mpi']] +
['orca_%s' % x for x in ['2mkl', 'asa', 'chelpg', 'ciprep', 'eca', 'ecplib',
'euler', 'fci', 'fitpes', 'gstep', 'loc', 'mapspc',
'md', 'mergefrag', 'ndoint', 'numfreq', 'plot',
'pltvib', 'pop', 'rel', 'vib', 'vpot']] +
['orca'],
'dirs': [],
}
moduleclass = 'chem'

41
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# IT4Innovations
# LK 2023
easyblock = 'Tarball'
name = 'OVITO'
version = '3.9.2'
versionsuffix = '-pro'
homepage = 'https://www.ovito.org/'
description = """OVITO is a scientific visualization and analysis software for atomistic and particle simulation data."""
toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
source_urls = ['https://www.ovito.org/download/master/']
sources = ['ovito-pro-%(version)s-x86_64.tar.xz']
checksums = ['ff09f2e19288dd58c3affcf7f35090446275dc65493364da0f8c5478d8306c40']
dependencies = [
('Qt5', '5.15.7'),
]
import os
if os.environ.get("CLUSTERNAME") in ["BARBORA"]:
postinstallcmds = [
'rm %(installdir)s/lib/ovito/libcrypto.so.1.1',
'ln -s /lib64/libcrypto.so.1.1 %(installdir)s/lib/ovito/',
]
sanity_check_paths = {
'files': ['bin/ovito', 'bin/ovitos', 'bin/qt.conf'],
'dirs': ['bin', 'include', 'lib', 'share'],
}
#sanity_check_commands = ['ovito --nogui --noviewports --help']
modextravars = {
'OVITO_LICENSING_VERBOSE': '1',
}
moduleclass = 'vis'

90
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# IT4Innovations
# LK 2023
name = 'OpenMPI'
version = '4.1.0'
homepage = 'https://www.open-mpi.org/'
description = """The Open MPI Project is an open source MPI-3 implementation."""
toolchain = {'name': 'GCC', 'version': '10.2.0'}
source_urls = ['https://www.open-mpi.org/software/ompi/v%(version_major_minor)s/downloads']
sources = [SOURCELOWER_TAR_GZ]
patches = [
'OpenMPI-4.1.1_fix-bufferoverflow-in-common_ofi.patch',
'OpenMPI-4.0.1_remove-pmix-check-in-pmi-switch.patch',
'OpenMPI-4.x_fix_pmix_discovery.patch',
'OpenMPI-4.1.0-1-pml-ucx-datatype-memleak.patch',
]
checksums = [
'228467c3dd15339d9b26cf26a291af3ee7c770699c5e8a1b3ad786f9ae78140a', # openmpi-4.1.0.tar.gz
# OpenMPI-4.1.1_fix-bufferoverflow-in-common_ofi.patch
'a189d834506f3d7c31eda6aa184598a3631ea24a94bc551d5ed1f053772ca49e',
# OpenMPI-4.0.1_remove-pmix-check-in-pmi-switch.patch
'a5737061eb9006e862f30019776adf092d800f681272be7f1575e74b4bfa20fb',
'547641fff884c917237d158b0b13bdf387977cf0dddfd7e49e78d5f759a6a31b', # OpenMPI-4.x_fix_pmix_discovery.patch
# OpenMPI-4.1.0-1-pml-ucx-datatype-memleak.patch
'a94a74b174ce783328abfd3656ff5196b89ef4c819fe4c8b8a0f1277123e76ea',
]
builddependencies = [
('pkg-config', '0.29.2'),
]
dependencies = [
('zlib', '1.2.11'),
('hwloc', '2.2.0'),
('libevent', '2.1.12'),
('UCX', '1.9.0'),
('libfabric', '1.11.0'),
('PMIx', '3.1.5'),
]
# IT4I-specific settings
configopts = '--enable-shared --enable-mpi-thread-multiple --with-verbs '
configopts += '--enable-mpirun-prefix-by-default '
configopts += '--with-hwloc=$EBROOTHWLOC ' # hwloc support
configopts += '--with-slurm ' # Enable slurm
configopts += '--enable-mpi-cxx ' # Enable building the C++ MPI bindings
configopts += '--with-ucx=$EBROOTUCX '
osdependencies = [('libibverbs-dev', 'libibverbs-devel', 'rdma-core-devel')]
postinstallcmds = [
'echo "# By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default." >> %(installdir)s/etc/openmpi-mca-params.conf',
'echo "btl_openib_allow_ib = true" >> %(installdir)s/etc/openmpi-mca-params.conf',
]
local_libs = ["mpi_mpifh", "mpi", "ompitrace", "open-pal", "open-rte"]
sanity_check_paths = {
'files': [
"bin/%s" %
binfile for binfile in [
"ompi_info", "opal_wrapper", "orterun"]] + [
"lib/lib%s.%s" %
(libfile, SHLIB_EXT) for libfile in local_libs] + [
"include/%s.h" %
x for x in [
"mpi-ext", "mpif-config", "mpif", "mpi", "mpi_portable_platform"]], 'dirs': [], }
import os
if os.environ.get("CLUSTERNAME") in ["BARBORA"]:
modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
'OMPI_MCA_btl_tcp_if_include': '10.33.4.0/24',
'OMPI_MCA_orte_base_help_aggregate': '0',
'SLURM_MPI_TYPE': 'pmix_v4',
}
elif os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx5_0',
'OMPI_MCA_orte_base_help_aggregate': '0',
'SLURM_MPI_TYPE': 'pmix_v4',
}
else:
modextravars = {'OMPI_MCA_btl_openib_if_include': 'mlx4_0',
'OMPI_MCA_oob_tcp_if_include': '10.0.0.0/8',
'SLURM_MPI_TYPE': 'pmix_v4',
}
moduleclass = 'mpi'

62
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# IT4Innovations
# LK 2023
name = 'Python'
version = '3.11.3'
versionsuffix = '-test'
homepage = 'https://python.org/'
description = """Python is a programming language that lets you work more quickly and integrate your systems
more effectively."""
toolchain = {'name': 'GCCcore', 'version': '12.3.0'}
toolchainopts = {'pic': True}
source_urls = ['https://www.python.org/ftp/%(namelower)s/%(version)s/']
sources = [SOURCE_TGZ]
checksums = ['1a79f3df32265d9e6625f1a0b31c28eb1594df911403d11f3320ee1da1b3e048']
builddependencies = [
('UnZip', '6.0'),
('pkgconf', '1.9.5'),
]
dependencies = [
('binutils', '2.40'),
('bzip2', '1.0.8'), # required for bz2 package in Python stdlib
('zlib', '1.2.13'),
('libreadline', '8.2'),
('ncurses', '6.4'),
('SQLite', '3.42.0'),
('XZ', '5.4.2'),
('libffi', '3.4.4'),
('OpenSSL', '1.1', '', SYSTEM),
]
install_pip = True
exts_default_options = {
'download_dep_fail': True,
'sanity_pip_check': True,
'source_urls': [PYPI_SOURCE],
'use_pip': True,
}
# order is important!
# package versions updated 2023-05-17
exts_list = [
('flit_core', '3.9.0', {
'checksums': ['72ad266176c4a3fcfab5f2930d76896059851240570ce9a98733b658cb786eba'],
}),
('wheel', '0.40.0', {
'checksums': ['cd1196f3faee2b31968d626e1731c94f99cbdb67cf5a46e4f5656cbee7738873'],
}),
('setuptools', '67.7.2', {
'checksums': ['f104fa03692a2602fa0fec6c6a9e63b6c8a968de13e17c026957dd1f53d80990'],
}),
('pip', '23.1.2', {
'checksums': ['0e7c86f486935893c708287b30bd050a36ac827ec7fe5e43fe7cb198dd835fba'],
}),
]
moduleclass = 'lang'

433
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# IT4Innovations
# LK 2023
name = 'Python'
version = '3.8.6'
versionsuffix = '-alpha'
homepage = 'https://python.org/'
description = """Python is a programming language that lets you work more quickly and integrate your systems
more effectively."""
toolchain = {'name': 'GCCcore', 'version': '10.2.0'}
toolchainopts = {'pic': True}
source_urls = ['https://www.python.org/ftp/%(namelower)s/%(version)s/']
sources = [SOURCE_TGZ]
checksums = ['313562ee9986dc369cd678011bdfd9800ef62fbf7b1496228a18f86b36428c21']
builddependencies = [
('UnZip', '6.0'),
('git', '2.28.0', '-nodocs'), # required for pbr
]
dependencies = [
('binutils', '2.35'),
('bzip2', '1.0.8'), # required for bz2 package in Python stdlib
('zlib', '1.2.11'),
('libreadline', '8.0'),
('ncurses', '6.2'),
('SQLite', '3.33.0'),
('XZ', '5.2.5'),
('GMP', '6.2.0'), # required for pycrypto
('libffi', '3.3'),
# OS dependency should be preferred if the os version is more recent then this version,
# it's nice to have an up to date openssl for security reasons
# Python 3.7 requires OpenSSL >= 1.0.2, uncomment line below if OS version is too old (e.g. CentOS 6)
# ('OpenSSL', '1.1.1h'),
]
osdependencies = [OS_PKG_OPENSSL_DEV]
install_pip = True
exts_default_options = {
'download_dep_fail': True,
'sanity_pip_check': True,
'source_urls': [PYPI_SOURCE],
'use_pip': True,
}
# order is important!
# package versions updated 13 October 2020
exts_list = [
('setuptools', '50.3.0', {
'source_tmpl': '%(name)s-%(version)s.zip',
'checksums': ['39060a59d91cf5cf403fa3bacbb52df4205a8c3585e0b9ba4b30e0e19d4c4b18'],
}),
('wheel', '0.35.1', {
'checksums': ['99a22d87add3f634ff917310a3d87e499f19e663413a52eb9232c447aa646c9f'],
}),
('pip', '20.2.3', {
'checksums': ['30c70b6179711a7c4cf76da89e8a0f5282279dfb0278bec7b94134be92543b6d'],
}),
('nose', '1.3.7', {
'checksums': ['f1bffef9cbc82628f6e7d7b40d7e255aefaa1adb6a1b1d26c69a8b79e6208a98'],
}),
('blist', '1.3.6', {
'checksums': ['3a12c450b001bdf895b30ae818d4d6d3f1552096b8c995f0fe0c74bef04d1fc3'],
}),
('paycheck', '1.0.2', {
'checksums': ['6db7fc367c146cd59d2327ad4d2d6b0a24bc1be2d6953bb0773cbf702ee1ed34'],
}),
('pbr', '5.5.0', {
'checksums': ['14bfd98f51c78a3dd22a1ef45cf194ad79eee4a19e8e1a0d5c7f8e81ffe182ea'],
}),
('Cython', '0.29.21', {
'checksums': ['e57acb89bd55943c8d8bf813763d20b9099cc7165c0f16b707631a7654be9cad'],
}),
('six', '1.15.0', {
'checksums': ['30639c035cdb23534cd4aa2dd52c3bf48f06e5f4a941509c8bafd8ce11080259'],
}),
('toml', '0.10.1', {
'checksums': ['926b612be1e5ce0634a2ca03470f95169cf16f939018233a670519cb4ac58b0f'],
}),
('setuptools_scm', '4.1.2', {
'checksums': ['a8994582e716ec690f33fec70cca0f85bd23ec974e3f783233e4879090a7faa8'],
}),
('python-dateutil', '2.8.1', {
'modulename': 'dateutil',
'checksums': ['73ebfe9dbf22e832286dafa60473e4cd239f8592f699aa5adaf10050e6e1823c'],
}),
('decorator', '4.4.2', {
'checksums': ['e3a62f0520172440ca0dcc823749319382e377f37f140a0b99ef45fecb84bfe7'],
}),
('liac-arff', '2.5.0', {
'modulename': 'arff',
'checksums': ['3220d0af6487c5aa71b47579be7ad1d94f3849ff1e224af3bf05ad49a0b5c4da'],
}),
('pycrypto', '2.6.1', {
'modulename': 'Crypto',
'patches': ['pycrypto-2.6.1_remove-usr-include.patch'],
'checksums': [
'f2ce1e989b272cfcb677616763e0a2e7ec659effa67a88aa92b3a65528f60a3c', # pycrypto-2.6.1.tar.gz
# pycrypto-2.6.1_remove-usr-include.patch
'06c3d3bb290305e1360a023ea03f9281116c230de62382e6be9474996086712e',
],
}),
('ecdsa', '0.16.0', {
'checksums': ['494c6a853e9ed2e9be33d160b41d47afc50a6629b993d2b9c5ad7bb226add892'],
}),
('ipaddress', '1.0.23', {
'checksums': ['b7f8e0369580bb4a24d5ba1d7cc29660a4a6987763faf1d8a8046830e020e7e2'],
}),
('asn1crypto', '1.4.0', {
'checksums': ['f4f6e119474e58e04a2b1af817eb585b4fd72bdd89b998624712b5c99be7641c'],
}),
('idna', '2.10', {
'checksums': ['b307872f855b18632ce0c21c5e45be78c0ea7ae4c15c828c20788b26921eb3f6'],
}),
('pycparser', '2.20', {
'checksums': ['2d475327684562c3a96cc71adf7dc8c4f0565175cf86b6d7a404ff4c771f15f0'],
}),
('cffi', '1.14.3', {
'checksums': ['f92f789e4f9241cd262ad7a555ca2c648a98178a953af117ef7fad46aa1d5591'],
}),
('cryptography', '3.1.1', {
'checksums': ['9d9fc6a16357965d282dd4ab6531013935425d0dc4950df2e0cf2a1b1ac1017d'],
}),
('pyasn1', '0.4.8', {
'checksums': ['aef77c9fb94a3ac588e87841208bdec464471d9871bd5050a287cc9a475cd0ba'],
}),
('PyNaCl', '1.4.0', {
'modulename': 'nacl',
'checksums': ['54e9a2c849c742006516ad56a88f5c74bf2ce92c9f67435187c3c5953b346505'],
}),
('bcrypt', '3.2.0', {
'checksums': ['5b93c1726e50a93a033c36e5ca7fdcd29a5c7395af50a6892f5d9e7c6cfbfb29'],
}),
('paramiko', '2.7.2', {
'checksums': ['7f36f4ba2c0d81d219f4595e35f70d56cc94f9ac40a6acdf51d6ca210ce65035'],
}),
('pyparsing', '2.4.7', {
'checksums': ['c203ec8783bf771a155b207279b9bccb8dea02d8f0c9e5f8ead507bc3246ecc1'],
}),
('netifaces', '0.10.9', {
'checksums': ['2dee9ffdd16292878336a58d04a20f0ffe95555465fee7c9bd23b3490ef2abf3'],
}),
('netaddr', '0.8.0', {
'checksums': ['d6cc57c7a07b1d9d2e917aa8b36ae8ce61c35ba3fcd1b83ca31c5a0ee2b5a243'],
}),
('mock', '4.0.2', {
'checksums': ['dd33eb70232b6118298d516bbcecd26704689c386594f0f3c4f13867b2c56f72'],
}),
('pytz', '2020.1', {
'checksums': ['c35965d010ce31b23eeb663ed3cc8c906275d6be1a34393a1d73a41febf4a048'],
}),
('bitstring', '3.1.7', {
'checksums': ['fdf3eb72b229d2864fb507f8f42b1b2c57af7ce5fec035972f9566de440a864a'],
}),
('appdirs', '1.4.4', {
'checksums': ['7d5d0167b2b1ba821647616af46a749d1c653740dd0d2415100fe26e27afdf41'],
}),
('distlib', '0.3.1', {
'source_tmpl': 'distlib-%(version)s.zip',
'checksums': ['edf6116872c863e1aa9d5bb7cb5e05a022c519a4594dc703843343a9ddd9bff1'],
}),
('filelock', '3.0.12', {
'checksums': ['18d82244ee114f543149c66a6e0c14e9c4f8a1044b5cdaadd0f82159d6a6ff59'],
}),
('importlib_metadata', '2.0.0', {
'checksums': ['77a540690e24b0305878c37ffd421785a6f7e53c8b5720d211b211de8d0e95da'],
}),
('virtualenv', '20.0.34', {
'checksums': ['4bf0e2bf99d33b123a895a5a244f0d7adb2a92171c6bbb31c3e2db235624abf1'],
}),
('docopt', '0.6.2', {
'checksums': ['49b3a825280bd66b3aa83585ef59c4a8c82f2c8a522dbe754a8bc8d08c85c491'],
}),
('joblib', '0.17.0', {
'checksums': ['9e284edd6be6b71883a63c9b7f124738a3c16195513ad940eae7e3438de885d5'],
}),
('chardet', '3.0.4', {
'checksums': ['84ab92ed1c4d4f16916e05906b6b75a6c0fb5db821cc65e70cbd64a3e2a5eaae'],
}),
('certifi', '2020.6.20', {
'checksums': ['5930595817496dd21bb8dc35dad090f1c2cd0adfaf21204bf6732ca5d8ee34d3'],
}),
('urllib3', '1.25.10', {
'checksums': ['91056c15fa70756691db97756772bb1eb9678fa585d9184f24534b100dc60f4a'],
}),
('requests', '2.24.0', {
'checksums': ['b3559a131db72c33ee969480840fff4bb6dd111de7dd27c8ee1f820f4f00231b'],
}),
('xlrd', '1.2.0', {
'checksums': ['546eb36cee8db40c3eaa46c351e67ffee6eeb5fa2650b71bc4c758a29a1b29b2'],
}),
('py_expression_eval', '0.3.10', {
'checksums': ['43038326b686df697f9533895184c15d18769e215abbd8bcecaea607483f35b3'],
}),
('tabulate', '0.8.7', {
'checksums': ['db2723a20d04bcda8522165c73eea7c300eda74e0ce852d9022e0159d7895007'],
}),
('ujson', '4.0.1', {
'checksums': ['26cf6241b36ff5ce4539ae687b6b02673109c5e3efc96148806a7873eaa229d3'],
}),
('atomicwrites', '1.4.0', {
'checksums': ['ae70396ad1a434f9c7046fd2dd196fc04b12f9e91ffb859164193be8b6168a7a'],
}),
('py', '1.9.0', {
'checksums': ['9ca6883ce56b4e8da7e79ac18787889fa5206c79dcc67fb065376cd2fe03f342'],
}),
('scandir', '1.10.0', {
'checksums': ['4d4631f6062e658e9007ab3149a9b914f3548cb38bfb021c64f39a025ce578ae'],
}),
('pathlib2', '2.3.5', {
'checksums': ['6cd9a47b597b37cc57de1c05e56fb1a1c9cc9fab04fe78c29acd090418529868'],
}),
('zipp', '3.3.0', {
'checksums': ['64ad89efee774d1897a58607895d80789c59778ea02185dd846ac38394a8642b'],
}),
('pluggy', '0.13.1', {
'checksums': ['15b2acde666561e1298d71b523007ed7364de07029219b604cf808bfa1c765b0'],
}),
('more-itertools', '8.5.0', {
'checksums': ['6f83822ae94818eae2612063a5101a7311e68ae8002005b5e05f03fd74a86a20'],
}),
('attrs', '20.2.0', {
'modulename': 'attr',
'checksums': ['26b54ddbbb9ee1d34d5d3668dd37d6cf74990ab23c828c2888dccdceee395594'],
}),
('wcwidth', '0.2.5', {
'checksums': ['c4d647b99872929fdb7bdcaa4fbe7f01413ed3d98077df798530e5b04f116c83'],
}),
('iniconfig', '1.0.1', {
'checksums': ['e5f92f89355a67de0595932a6c6c02ab4afddc6fcdc0bfc5becd0d60884d3f69'],
}),
('pytest', '6.1.1', {
'checksums': ['8f593023c1a0f916110285b6efd7f99db07d59546e3d8c36fc60e2ab05d3be92'],
}),
('MarkupSafe', '1.1.1', {
'checksums': ['29872e92839765e546828bb7754a68c418d927cd064fd4708fab9fe9c8bb116b'],
}),
('Jinja2', '2.11.2', {
'checksums': ['89aab215427ef59c34ad58735269eb58b1a5808103067f7bb9d5836c651b3bb0'],
}),
('packaging', '20.4', {
'checksums': ['4357f74f47b9c12db93624a82154e9b120fa8293699949152b22065d556079f8'],
}),
('sphinxcontrib-websupport', '1.2.4', {
'modulename': 'sphinxcontrib.websupport',
'checksums': ['4edf0223a0685a7c485ae5a156b6f529ba1ee481a1417817935b20bde1956232'],
}),
('Pygments', '2.7.1', {
'checksums': ['926c3f319eda178d1bd90851e4317e6d8cdb5e292a3386aac9bd75eca29cf9c7'],
}),
('imagesize', '1.2.0', {
'checksums': ['b1f6b5a4eab1f73479a50fb79fcf729514a900c341d8503d62a62dbc4127a2b1'],
}),
('docutils', '0.16', {
'checksums': ['c2de3a60e9e7d07be26b7f2b00ca0309c207e06c100f9cc2a94931fc75a478fc'],
}),
('snowballstemmer', '2.0.0', {
'checksums': ['df3bac3df4c2c01363f3dd2cfa78cce2840a79b9f1c2d2de9ce8d31683992f52'],
}),
('Babel', '2.8.0', {
'checksums': ['1aac2ae2d0d8ea368fa90906567f5c08463d98ade155c0c4bfedd6a0f7160e38'],
}),
('alabaster', '0.7.12', {
'checksums': ['a661d72d58e6ea8a57f7a86e37d86716863ee5e92788398526d58b26a4e4dc02'],
}),
('sphinxcontrib-applehelp', '1.0.2', {
'modulename': 'sphinxcontrib.applehelp',
'checksums': ['a072735ec80e7675e3f432fcae8610ecf509c5f1869d17e2eecff44389cdbc58'],
}),
('sphinxcontrib-devhelp', '1.0.2', {
'modulename': 'sphinxcontrib.devhelp',
'checksums': ['ff7f1afa7b9642e7060379360a67e9c41e8f3121f2ce9164266f61b9f4b338e4'],
}),
('sphinxcontrib-htmlhelp', '1.0.3', {
'modulename': 'sphinxcontrib.htmlhelp',
'checksums': ['e8f5bb7e31b2dbb25b9cc435c8ab7a79787ebf7f906155729338f3156d93659b'],
}),
('sphinxcontrib-jsmath', '1.0.1', {
'modulename': 'sphinxcontrib.jsmath',
'checksums': ['a9925e4a4587247ed2191a22df5f6970656cb8ca2bd6284309578f2153e0c4b8'],
}),
('sphinxcontrib-qthelp', '1.0.3', {
'modulename': 'sphinxcontrib.qthelp',
'checksums': ['4c33767ee058b70dba89a6fc5c1892c0d57a54be67ddd3e7875a18d14cba5a72'],
}),
('sphinxcontrib-serializinghtml', '1.1.4', {
'modulename': 'sphinxcontrib.serializinghtml',
'checksums': ['eaa0eccc86e982a9b939b2b82d12cc5d013385ba5eadcc7e4fed23f4405f77bc'],
}),
('Sphinx', '3.2.1', {
'checksums': ['321d6d9b16fa381a5306e5a0b76cd48ffbc588e6340059a729c6fdd66087e0e8'],
}),
('sphinx-bootstrap-theme', '0.7.1', {
'checksums': ['571e43ccb76d4c6c06576aa24a826b6ebc7adac45a5b54985200128806279d08'],
}),
('colorama', '0.4.3', {
'checksums': ['e96da0d330793e2cb9485e9ddfd918d456036c7149416295932478192f4436a1'],
}),
('click', '7.1.2', {
'checksums': ['d2b5255c7c6349bc1bd1e59e08cd12acbbd63ce649f2588755783aa94dfb6b1a'],
}),
('psutil', '5.7.2', {
'checksums': ['90990af1c3c67195c44c9a889184f84f5b2320dce3ee3acbd054e3ba0b4a7beb'],
}),
('future', '0.18.2', {
'checksums': ['b1bead90b70cf6ec3f0710ae53a525360fa360d306a86583adc6bf83a4db537d'],
}),
('sortedcontainers', '2.2.2', {
'checksums': ['4e73a757831fc3ca4de2859c422564239a31d8213d09a2a666e375807034d2ba'],
}),
('intervaltree', '3.1.0', {
'checksums': ['902b1b88936918f9b2a19e0e5eb7ccb430ae45cde4f39ea4b36932920d33952d'],
}),
('pytoml', '0.1.21', {
'checksums': ['8eecf7c8d0adcff3b375b09fe403407aa9b645c499e5ab8cac670ac4a35f61e7'],
}),
('flit-core', '3.0.0', {
'source_tmpl': 'flit_core-%(version)s.tar.gz',
'checksums': ['a465052057e2d6d957e6850e9915245adedfc4fd0dd5737d0791bf3132417c2d'],
}),
('flit', '3.0.0', {
'checksums': ['b4fe0f84a1ffbf125d003e253ec98c0b6e3e31290b31fba3ad22d28588c20893'],
}),
('regex', '2020.10.11', {
'checksums': ['463e770c48da76a8da82b8d4a48a541f314e0df91cbb6d873a341dbe578efafd'],
}),
('intreehooks', '1.0', {
'checksums': ['87e600d3b16b97ed219c078681260639e77ef5a17c0e0dbdd5a302f99b4e34e1'],
}),
('pylev', '1.3.0', {
'checksums': ['063910098161199b81e453025653ec53556c1be7165a9b7c50be2f4d57eae1c3'],
}),
('pastel', '0.2.1', {
'source_tmpl': SOURCE_WHL,
'checksums': ['4349225fcdf6c2bb34d483e523475de5bb04a5c10ef711263452cb37d7dd4364'],
}),
('clikit', '0.6.2', {
'source_tmpl': SOURCE_WHL,
'checksums': ['71268e074e68082306e23d7369a7b99f824a0ef926e55ba2665e911f7208489e'],
}),
('SecretStorage', '3.1.2', {
'checksums': ['15da8a989b65498e29be338b3b279965f1b8f09b9668bd8010da183024c8bff6'],
}),
('keyring', '21.4.0', {
'modulename': False, # Doesn't work properly if HOME directory contains keys
'checksums': ['9aeadd006a852b78f4b4ef7c7556c2774d2432bbef8ee538a3e9089ac8b11466'],
}),
('keyrings.alt', '4.0.0', {
'modulename': False, # Doesn't work properly if HOME directory contains keys
'checksums': ['f70ef01a8f2b968b83643db370a1e85bc0e4bc8b358f9661504279afb019d21d'],
}),
('tomlkit', '0.7.0', {
'source_tmpl': SOURCE_WHL,
'checksums': ['6babbd33b17d5c9691896b0e68159215a9387ebfa938aa3ac42f4a4beeb2b831'],
}),
('shellingham', '1.3.2', {
'checksums': ['576c1982bea0ba82fb46c36feb951319d7f42214a82634233f58b40d858a751e'],
}),
('requests-toolbelt', '0.9.1', {
'checksums': ['968089d4584ad4ad7c171454f0a5c6dac23971e9472521ea3b6d49d610aa6fc0'],
}),
('pyrsistent', '0.17.3', {
'checksums': ['2e636185d9eb976a18a8a8e96efce62f2905fea90041958d8cc2a189756ebf3e'],
}),
('pkginfo', '1.5.0.1', {
'checksums': ['7424f2c8511c186cd5424bbf31045b77435b37a8d604990b79d4e70d741148bb'],
}),
('pexpect', '4.8.0', {
'checksums': ['fc65a43959d153d0114afe13997d439c22823a27cefceb5ff35c2178c6784c0c'],
}),
('jsonschema', '3.2.0', {
'checksums': ['c8a85b28d377cc7737e46e2d9f2b4f44ee3c0e1deac6bf46ddefc7187d30797a'],
}),
('simplejson', '3.17.2', {
'checksums': ['75ecc79f26d99222a084fbdd1ce5aad3ac3a8bd535cd9059528452da38b68841'],
}),
('webencodings', '0.5.1', {
'checksums': ['b36a1c245f2d304965eb4e0a82848379241dc04b865afcc4aab16748587e1923'],
}),
('html5lib', '1.1', {
'checksums': ['b2e5b40261e20f354d198eae92afc10d750afb487ed5e50f9c4eaf07c184146f'],
}),
('cleo', '0.8.1', {
'source_tmpl': SOURCE_WHL,
'checksums': ['141cda6dc94a92343be626bb87a0b6c86ae291dfc732a57bf04310d4b4201753'],
}),
('cachy', '0.3.0', {
'checksums': ['186581f4ceb42a0bbe040c407da73c14092379b1e4c0e327fdb72ae4a9b269b1'],
}),
('msgpack', '1.0.0', {
'checksums': ['9534d5cc480d4aff720233411a1f765be90885750b07df772380b34c10ecb5c0'],
}),
('CacheControl', '0.12.6', {
'checksums': ['be9aa45477a134aee56c8fac518627e1154df063e85f67d4f83ce0ccc23688e8'],
}),
('ptyprocess', '0.6.0', {
'checksums': ['923f299cc5ad920c68f2bc0bc98b75b9f838b93b599941a6b63ddbc2476394c0'],
}),
('lockfile', '0.12.2', {
'checksums': ['6aed02de03cba24efabcd600b30540140634fc06cfa603822d508d5361e9f799'],
}),
('poetry-core', '1.0.0', {
'modulename': 'poetry.core',
'checksums': ['6a664ff389b9f45382536f8fa1611a0cb4d2de7c5a5c885db1f0c600cd11fbd5'],
}),
('poetry', '1.1.3', {
'checksums': ['49eae89e2c44b0323214d0bbcefc21ebe3a19baa44db98eefabd4db9e82c7253'],
}),
('crashtest', '0.3.1', {
'checksums': ['42ca7b6ce88b6c7433e2ce47ea884e91ec93104a4b754998be498a8e6c3d37dd'],
}),
('jeepney', '0.4.3', {
'checksums': ['3479b861cc2b6407de5188695fa1a8d57e5072d7059322469b62628869b8e36e'],
}),
('fsspec', '0.8.4', {
'checksums': ['e1e494d4814f6804769f3c7bfd7a722a15113cc0339d14755297f09306b8f21f'],
}),
('threadpoolctl', '2.1.0', {
'checksums': ['ddc57c96a38beb63db45d6c159b5ab07b6bced12c45a1f07b2b92f272aebfa6b'],
}),
('simplegeneric', '0.8.1', {
'source_tmpl': 'simplegeneric-%(version)s.zip',
'checksums': ['dc972e06094b9af5b855b3df4a646395e43d1c9d0d39ed345b7393560d0b9173'],
}),
]
moduleclass = 'lang'

437
p/Python/Python-3.8.6-GCCcore-9.3.0-alpha.eb Normal file
View File

@ -0,0 +1,437 @@
# IT4Innovations 2021
# LK
name = 'Python'
version = '3.8.6'
versionsuffix = '-alpha'
homepage = 'https://python.org/'
description = """Python is a programming language that lets you work more quickly and integrate your systems
more effectively."""
toolchain = {'name': 'GCCcore', 'version': '9.3.0'}
toolchainopts = {'pic': True}
source_urls = ['https://www.python.org/ftp/%(namelower)s/%(version)s/']
sources = [SOURCE_TGZ]
checksums = ['313562ee9986dc369cd678011bdfd9800ef62fbf7b1496228a18f86b36428c21']
builddependencies = [
('UnZip', '6.0'),
]
dependencies = [
('binutils', '2.34'),
('bzip2', '1.0.8'), # required for bz2 package in Python stdlib
('zlib', '1.2.11'),
('libreadline', '8.0'),
('ncurses', '6.2'),
('SQLite', '3.33.0'),
('XZ', '5.2.5'),
('GMP', '6.2.0'), # required for pycrypto
('libffi', '3.3'), # required for cryptography
# OS dependency should be preferred if the os version is more recent then this version,
# it's nice to have an up to date openssl for security reasons
# Python 3.7 requires OpenSSL >= 1.0.2, uncomment line below if OS version is too old (e.g. CentOS 6)
# ('OpenSSL', '1.1.1h'),
]
osdependencies = [OS_PKG_OPENSSL_DEV]
# symlink 'pip' command to 'pip3' that is included with Python installation
# required so we can update pip to version included in extensions, using pip
installopts = " && ln -s %(installdir)s/bin/pip3 %(installdir)s/bin/pip"
exts_default_options = {
'download_dep_fail': True,
'sanity_pip_check': True,
'source_urls': [PYPI_SOURCE],
'use_pip': True,
}
# order is important!
# package versions updated 13 October 2020
exts_list = [
('pip', '23.2.1', {
'use_pip': False,
'checksums': ['fb0bd5435b3200c602b5bf61d2d43c2f13c02e29c1707567ae7fbc514eb9faf2'],
}),
('setuptools', '68.1.2', {
'source_tmpl': '%(name)s-%(version)s.tar.gz',
'checksums': ['3d4dfa6d95f1b101d695a6160a7626e15583af71a5f52176efa5d39a054d475d'],
}),
('wheel', '0.35.1', {
'checksums': ['99a22d87add3f634ff917310a3d87e499f19e663413a52eb9232c447aa646c9f'],
}),
('nose', '1.3.7', {
'checksums': ['f1bffef9cbc82628f6e7d7b40d7e255aefaa1adb6a1b1d26c69a8b79e6208a98'],
}),
('blist', '1.3.6', {
'checksums': ['3a12c450b001bdf895b30ae818d4d6d3f1552096b8c995f0fe0c74bef04d1fc3'],
}),
('paycheck', '1.0.2', {
'checksums': ['6db7fc367c146cd59d2327ad4d2d6b0a24bc1be2d6953bb0773cbf702ee1ed34'],
}),
('pbr', '5.5.0', {
'checksums': ['14bfd98f51c78a3dd22a1ef45cf194ad79eee4a19e8e1a0d5c7f8e81ffe182ea'],
}),
('Cython', '0.29.21', {
'checksums': ['e57acb89bd55943c8d8bf813763d20b9099cc7165c0f16b707631a7654be9cad'],
}),
('six', '1.15.0', {
'checksums': ['30639c035cdb23534cd4aa2dd52c3bf48f06e5f4a941509c8bafd8ce11080259'],
}),
('toml', '0.10.1', {
'checksums': ['926b612be1e5ce0634a2ca03470f95169cf16f939018233a670519cb4ac58b0f'],
}),
('setuptools_scm', '4.1.2', {
'checksums': ['a8994582e716ec690f33fec70cca0f85bd23ec974e3f783233e4879090a7faa8'],
}),
('python-dateutil', '2.8.1', {
'modulename': 'dateutil',
'checksums': ['73ebfe9dbf22e832286dafa60473e4cd239f8592f699aa5adaf10050e6e1823c'],
}),
('decorator', '4.4.2', {
'checksums': ['e3a62f0520172440ca0dcc823749319382e377f37f140a0b99ef45fecb84bfe7'],
}),
('liac-arff', '2.5.0', {
'modulename': 'arff',
'checksums': ['3220d0af6487c5aa71b47579be7ad1d94f3849ff1e224af3bf05ad49a0b5c4da'],
}),
('pycrypto', '2.6.1', {
'modulename': 'Crypto',
'patches': ['pycrypto-2.6.1_remove-usr-include.patch'],
'checksums': [
'f2ce1e989b272cfcb677616763e0a2e7ec659effa67a88aa92b3a65528f60a3c', # pycrypto-2.6.1.tar.gz
# pycrypto-2.6.1_remove-usr-include.patch
'06c3d3bb290305e1360a023ea03f9281116c230de62382e6be9474996086712e',
],
}),
('ecdsa', '0.16.0', {
'checksums': ['494c6a853e9ed2e9be33d160b41d47afc50a6629b993d2b9c5ad7bb226add892'],
}),
('ipaddress', '1.0.23', {
'checksums': ['b7f8e0369580bb4a24d5ba1d7cc29660a4a6987763faf1d8a8046830e020e7e2'],
}),
('asn1crypto', '1.4.0', {
'checksums': ['f4f6e119474e58e04a2b1af817eb585b4fd72bdd89b998624712b5c99be7641c'],
}),
('idna', '2.10', {
'checksums': ['b307872f855b18632ce0c21c5e45be78c0ea7ae4c15c828c20788b26921eb3f6'],
}),
('pycparser', '2.20', {
'checksums': ['2d475327684562c3a96cc71adf7dc8c4f0565175cf86b6d7a404ff4c771f15f0'],
}),
('cffi', '1.14.3', {
'checksums': ['f92f789e4f9241cd262ad7a555ca2c648a98178a953af117ef7fad46aa1d5591'],
}),
('cryptography', '3.1.1', {
'checksums': ['9d9fc6a16357965d282dd4ab6531013935425d0dc4950df2e0cf2a1b1ac1017d'],
}),
('pyasn1', '0.4.8', {
'checksums': ['aef77c9fb94a3ac588e87841208bdec464471d9871bd5050a287cc9a475cd0ba'],
}),
('PyNaCl', '1.4.0', {
'modulename': 'nacl',
'checksums': ['54e9a2c849c742006516ad56a88f5c74bf2ce92c9f67435187c3c5953b346505'],
}),
('bcrypt', '3.2.0', {
'checksums': ['5b93c1726e50a93a033c36e5ca7fdcd29a5c7395af50a6892f5d9e7c6cfbfb29'],
}),
('paramiko', '2.7.2', {
'checksums': ['7f36f4ba2c0d81d219f4595e35f70d56cc94f9ac40a6acdf51d6ca210ce65035'],
}),
('pyparsing', '2.4.7', {
'checksums': ['c203ec8783bf771a155b207279b9bccb8dea02d8f0c9e5f8ead507bc3246ecc1'],
}),
('netifaces', '0.10.9', {
'checksums': ['2dee9ffdd16292878336a58d04a20f0ffe95555465fee7c9bd23b3490ef2abf3'],
}),
('netaddr', '0.8.0', {
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}),
('appdirs', '1.4.4', {
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}),
('distlib', '0.3.1', {
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('filelock', '3.0.12', {
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}),
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}),
('certifi', '2020.6.20', {
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}),
('urllib3', '1.25.10', {
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}),
('requests', '2.24.0', {
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('xlrd', '1.2.0', {
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}),
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}),
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}),
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}),
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}),
('more-itertools', '8.5.0', {
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}),
('attrs', '20.2.0', {
'modulename': 'attr',
'checksums': ['26b54ddbbb9ee1d34d5d3668dd37d6cf74990ab23c828c2888dccdceee395594'],
}),
('wcwidth', '0.2.5', {
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}),
('iniconfig', '1.0.1', {
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}),
('pytest', '6.1.1', {
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}),
('MarkupSafe', '1.1.1', {
'checksums': ['29872e92839765e546828bb7754a68c418d927cd064fd4708fab9fe9c8bb116b'],
}),
('Jinja2', '2.11.2', {
'checksums': ['89aab215427ef59c34ad58735269eb58b1a5808103067f7bb9d5836c651b3bb0'],
}),
('packaging', '20.4', {
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}),
('sphinxcontrib-websupport', '1.2.4', {
'modulename': 'sphinxcontrib.websupport',
'checksums': ['4edf0223a0685a7c485ae5a156b6f529ba1ee481a1417817935b20bde1956232'],
}),
('Pygments', '2.7.1', {
'checksums': ['926c3f319eda178d1bd90851e4317e6d8cdb5e292a3386aac9bd75eca29cf9c7'],
}),
('imagesize', '1.2.0', {
'checksums': ['b1f6b5a4eab1f73479a50fb79fcf729514a900c341d8503d62a62dbc4127a2b1'],
}),
('docutils', '0.16', {
'checksums': ['c2de3a60e9e7d07be26b7f2b00ca0309c207e06c100f9cc2a94931fc75a478fc'],
}),
('snowballstemmer', '2.0.0', {
'checksums': ['df3bac3df4c2c01363f3dd2cfa78cce2840a79b9f1c2d2de9ce8d31683992f52'],
}),
('Babel', '2.8.0', {
'checksums': ['1aac2ae2d0d8ea368fa90906567f5c08463d98ade155c0c4bfedd6a0f7160e38'],
}),
('alabaster', '0.7.12', {
'checksums': ['a661d72d58e6ea8a57f7a86e37d86716863ee5e92788398526d58b26a4e4dc02'],
}),
('sphinxcontrib-applehelp', '1.0.2', {
'modulename': 'sphinxcontrib.applehelp',
'checksums': ['a072735ec80e7675e3f432fcae8610ecf509c5f1869d17e2eecff44389cdbc58'],
}),
('sphinxcontrib-devhelp', '1.0.2', {
'modulename': 'sphinxcontrib.devhelp',
'checksums': ['ff7f1afa7b9642e7060379360a67e9c41e8f3121f2ce9164266f61b9f4b338e4'],
}),
('sphinxcontrib-htmlhelp', '1.0.3', {
'modulename': 'sphinxcontrib.htmlhelp',
'checksums': ['e8f5bb7e31b2dbb25b9cc435c8ab7a79787ebf7f906155729338f3156d93659b'],
}),
('sphinxcontrib-jsmath', '1.0.1', {
'modulename': 'sphinxcontrib.jsmath',
'checksums': ['a9925e4a4587247ed2191a22df5f6970656cb8ca2bd6284309578f2153e0c4b8'],
}),
('sphinxcontrib-qthelp', '1.0.3', {
'modulename': 'sphinxcontrib.qthelp',
'checksums': ['4c33767ee058b70dba89a6fc5c1892c0d57a54be67ddd3e7875a18d14cba5a72'],
}),
('sphinxcontrib-serializinghtml', '1.1.4', {
'modulename': 'sphinxcontrib.serializinghtml',
'checksums': ['eaa0eccc86e982a9b939b2b82d12cc5d013385ba5eadcc7e4fed23f4405f77bc'],
}),
('Sphinx', '3.2.1', {
'checksums': ['321d6d9b16fa381a5306e5a0b76cd48ffbc588e6340059a729c6fdd66087e0e8'],
}),
('sphinx-bootstrap-theme', '0.7.1', {
'checksums': ['571e43ccb76d4c6c06576aa24a826b6ebc7adac45a5b54985200128806279d08'],
}),
('colorama', '0.4.3', {
'checksums': ['e96da0d330793e2cb9485e9ddfd918d456036c7149416295932478192f4436a1'],
}),
('click', '7.1.2', {
'checksums': ['d2b5255c7c6349bc1bd1e59e08cd12acbbd63ce649f2588755783aa94dfb6b1a'],
}),
('psutil', '5.7.2', {
'checksums': ['90990af1c3c67195c44c9a889184f84f5b2320dce3ee3acbd054e3ba0b4a7beb'],
}),
('future', '0.18.2', {
'checksums': ['b1bead90b70cf6ec3f0710ae53a525360fa360d306a86583adc6bf83a4db537d'],
}),
('sortedcontainers', '2.2.2', {
'checksums': ['4e73a757831fc3ca4de2859c422564239a31d8213d09a2a666e375807034d2ba'],
}),
('intervaltree', '3.1.0', {
'checksums': ['902b1b88936918f9b2a19e0e5eb7ccb430ae45cde4f39ea4b36932920d33952d'],
}),
('pytoml', '0.1.21', {
'checksums': ['8eecf7c8d0adcff3b375b09fe403407aa9b645c499e5ab8cac670ac4a35f61e7'],
}),
('flit-core', '3.0.0', {
'source_tmpl': 'flit_core-%(version)s.tar.gz',
'checksums': ['a465052057e2d6d957e6850e9915245adedfc4fd0dd5737d0791bf3132417c2d'],
}),
('flit', '3.0.0', {
'checksums': ['b4fe0f84a1ffbf125d003e253ec98c0b6e3e31290b31fba3ad22d28588c20893'],
}),
('regex', '2020.10.11', {
'checksums': ['463e770c48da76a8da82b8d4a48a541f314e0df91cbb6d873a341dbe578efafd'],
}),
('intreehooks', '1.0', {
'checksums': ['87e600d3b16b97ed219c078681260639e77ef5a17c0e0dbdd5a302f99b4e34e1'],
}),
('crashtest', '0.3.1', {
'use_pip': False,
'checksums': ['42ca7b6ce88b6c7433e2ce47ea884e91ec93104a4b754998be498a8e6c3d37dd'],
}),
('pylev', '1.3.0', {
'checksums': ['063910098161199b81e453025653ec53556c1be7165a9b7c50be2f4d57eae1c3'],
}),
('pastel', '0.2.1', {
'use_pip': False,
'checksums': ['e6581ac04e973cac858828c6202c1e1e81fee1dc7de7683f3e1ffe0bfd8a573d'],
}),
('clikit', '0.6.2', {
'use_pip': False,
'checksums': ['442ee5db9a14120635c5990bcdbfe7c03ada5898291f0c802f77be71569ded59'],
}),
('jeepney', '0.4.3', {
'use_pip': False,
'checksums': ['3479b861cc2b6407de5188695fa1a8d57e5072d7059322469b62628869b8e36e'],
}),
('SecretStorage', '3.1.2', {
'checksums': ['15da8a989b65498e29be338b3b279965f1b8f09b9668bd8010da183024c8bff6'],
}),
('keyring', '21.4.0', {
'modulename': False, # Doesn't work properly if HOME directory contains keys
'checksums': ['9aeadd006a852b78f4b4ef7c7556c2774d2432bbef8ee538a3e9089ac8b11466'],
}),
('keyrings.alt', '4.0.0', {
'modulename': False, # Doesn't work properly if HOME directory contains keys
'checksums': ['f70ef01a8f2b968b83643db370a1e85bc0e4bc8b358f9661504279afb019d21d'],
}),
('tomlkit', '0.7.0', {
'use_pip': False,
'checksums': ['ac57f29693fab3e309ea789252fcce3061e19110085aa31af5446ca749325618'],
}),
('shellingham', '1.3.2', {
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}),
('requests-toolbelt', '0.9.1', {
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}),
('pyrsistent', '0.17.3', {
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}),
('pkginfo', '1.5.0.1', {
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}),
('pexpect', '4.8.0', {
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}),
('jsonschema', '3.2.0', {
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}),
('simplejson', '3.17.2', {
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}),
('webencodings', '0.5.1', {
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}),
('html5lib', '1.1', {
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}),
('cleo', '0.8.1', {
'use_pip': False,
'checksums': ['3d0e22d30117851b45970b6c14aca4ab0b18b1b53c8af57bed13208147e4069f'],
}),
('cachy', '0.3.0', {
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}),
('msgpack', '1.0.0', {
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}),
('CacheControl', '0.12.6', {
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}),
('ptyprocess', '0.6.0', {
'use_pip': False,
'checksums': ['923f299cc5ad920c68f2bc0bc98b75b9f838b93b599941a6b63ddbc2476394c0'],
}),
('lockfile', '0.12.2', {
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}),
('poetry-core', '1.0.0', {
'modulename': 'poetry.core',
'checksums': ['6a664ff389b9f45382536f8fa1611a0cb4d2de7c5a5c885db1f0c600cd11fbd5'],
}),
('poetry', '1.1.3', {
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}),
('fsspec', '0.8.4', {
'checksums': ['e1e494d4814f6804769f3c7bfd7a722a15113cc0339d14755297f09306b8f21f'],
}),
('threadpoolctl', '2.1.0', {
'checksums': ['ddc57c96a38beb63db45d6c159b5ab07b6bced12c45a1f07b2b92f272aebfa6b'],
}),
('simplegeneric', '0.8.1', {
'source_tmpl': 'simplegeneric-%(version)s.zip',
'checksums': ['dc972e06094b9af5b855b3df4a646395e43d1c9d0d39ed345b7393560d0b9173'],
}),
]
moduleclass = 'lang'

29
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@ -0,0 +1,29 @@
name = "SALOME_CONFIGURATION"
easyblock = "Binary"
version = "9.10.0"
homepage = 'https://www.salome-platform.org'
description = """Configuration files and other utilities for SALOME
platform."""
sources = [{
"filename": SOURCE_TAR_GZ,
"git_config": {
"url": "http://git.salome-platform.org/gitpub/tools",
"repo_name": "configuration",
"tag": "V9_10_0",
"recursive": True
}
}]
checksums = ['ceae0071f5a6700331fbc901352e726a8f9735da1ad335f52466ed2bf9407799']
sanity_check_paths = {
'files': [],
'dirs': ['cmake', 'autotools'],
}
extract_sources = True
toolchain = SYSTEM
moduleclass = 'tools'

26
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@ -0,0 +1,26 @@
# IT4Innovations
# LK 2023
easyblock = 'CMakeMake'
name = 'tblite'
version = '0.3.0'
homepage = 'http://www.example.com'
description = """This project is an effort to create a library implementation of the extended tight binding (xTB) Hamiltonian which can be shared between xtb and dftb+. The current state of this project should be considered as highly experimental."""
toolchain = {'name': 'intel', 'version': '2022a'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
toolchainopts = {'optarch': 'march=core-avx2'}
source_urls = ['https://github.com/tblite/tblite/archive/refs/tags/']
sources = ['v%(version)s.tar.gz']
checksums = ['44b6ecff94b29c109f7d1afa3f49eebd3979a2b115fc7bab0c9fc1d7e61bdc27']
builddependencies = [
('CMake', '3.24.3'),
]
moduleclass = 'lib'

26
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@ -0,0 +1,26 @@
# IT4Innovations
# LK 2023
easyblock = 'CMakeMake'
name = 'tblite'
version = '0.3.0'
homepage = 'http://www.example.com'
description = """This project is an effort to create a library implementation of the extended tight binding (xTB) Hamiltonian which can be shared between xtb and dftb+. The current state of this project should be considered as highly experimental."""
toolchain = {'name': 'intel', 'version': '2022b'}
import os
if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
toolchainopts = {'optarch': 'march=core-avx2'}
source_urls = ['https://github.com/tblite/tblite/archive/refs/tags/']
sources = ['v%(version)s.tar.gz']
checksums = ['44b6ecff94b29c109f7d1afa3f49eebd3979a2b115fc7bab0c9fc1d7e61bdc27']
builddependencies = [
('CMake', '3.24.3'),
]
moduleclass = 'lib'

37
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@ -0,0 +1,37 @@
# IT4innovations
# LK 2023
easyblock = 'ConfigureMake'
name = 'XZ'
version = '5.4.2'
homepage = 'https://tukaani.org/xz/'
description = "xz: XZ utilities"
toolchain = {'name': 'GCCcore', 'version': '12.3.0'}
source_urls = ['https://deac-ams.dl.sourceforge.net/project/lzmautils/']
sources = ['xz-%(version)s.tar.gz']
checksums = ['87947679abcf77cc509d8d1b474218fd16b72281e2797360e909deaee1ac9d05']
builddependencies = [
# use gettext built with system toolchain as build dep to avoid cyclic dependency (XZ -> gettext -> libxml2 -> XZ)
('gettext', '0.21.1', '', SYSTEM),
('binutils', '2.40'),
]
# may become useful in non-x86 archs
# configopts = ' --disable-assembler '
sanity_check_paths = {
'files': ['bin/lzmainfo', 'bin/unxz', 'bin/xz'],
'dirs': []
}
sanity_check_commands = [
"xz --help",
"unxz --help",
]
moduleclass = 'tools'