mirror of
https://code.it4i.cz/sccs/easyconfigs-it4i.git
synced 2025-04-04 14:21:33 +01:00
new file: c/CheMPS2/CheMPS2-1.8.12-foss-2022b.eb
new file: n/networkx/networkx-3.1-foss-2022b.eb modified: o/OpenMPI/OpenMPI-4.1.4-GCC-12.2.0.eb new file: p/PSI4/PSI4-1.7-foss-2021b.eb new file: p/PSI4/PSI4-1.8.1-foss-2022b.eb new file: p/PSI4/PSI4-1.8.1_fix_cmake_release.patch new file: p/PSI4/PSI4-1.8.1_fix_snsmp2_version.patch new file: p/pytest/pytest-7.2.2-GCCcore-12.2.0.eb new file: s/SciPy-bundle/SciPy-bundle-2023.02-foss-2022b.eb
This commit is contained in:
parent
cf5e3e9871
commit
95ef534416
33
c/CheMPS2/CheMPS2-1.8.12-foss-2022b.eb
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33
c/CheMPS2/CheMPS2-1.8.12-foss-2022b.eb
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@ -0,0 +1,33 @@
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# IT4Innovations
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# LK 2023
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easyblock = 'CMakeMake'
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name = 'CheMPS2'
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version = '1.8.12'
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homepage = 'https://github.com/SebWouters/CheMPS2'
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description = """CheMPS2 is a scientific library which contains a spin-adapted implementation of the
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density matrix renormalization group (DMRG) for ab initio quantum chemistry."""
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toolchain = {'name': 'foss', 'version': '2022b'}
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source_urls = ['https://github.com/SebWouters/CheMPS2/archive/']
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sources = ['v%(version)s.tar.gz']
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checksums = ['eef1b92d74ac07fde58c043f64e8cac02b5400c209c44dcbb51641f86e0c7c83']
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builddependencies = [('CMake', '3.24.3')]
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dependencies = [
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('HDF5', '1.14.0')
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]
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pretestopts = 'export OMP_NUM_THREADS=1 && '
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runtest = 'test'
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sanity_check_paths = {
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'files': ['bin/chemps2', 'lib64/libchemps2.%s' % SHLIB_EXT, 'lib64/libchemps2.a'],
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'dirs': ['include/chemps2']
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}
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moduleclass = 'chem'
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27
n/networkx/networkx-3.1-foss-2022b.eb
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27
n/networkx/networkx-3.1-foss-2022b.eb
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@ -0,0 +1,27 @@
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# IT4Innovations
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# LK 2023
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easyblock = 'PythonPackage'
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name = 'networkx'
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version = '3.1'
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homepage = 'https://pypi.python.org/pypi/networkx'
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description = """NetworkX is a Python package for the creation, manipulation,
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and study of the structure, dynamics, and functions of complex networks."""
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toolchain = {'name': 'foss', 'version': '2022b'}
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sources = [SOURCE_TAR_GZ]
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checksums = ['de346335408f84de0eada6ff9fafafff9bcda11f0a0dfaa931133debb146ab61']
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dependencies = [
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('Python', '3.10.8', '', ('GCCcore', '12.2.0')),
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# ('SciPy-bundle', '2023.02'), # required for numpy, scipy, ...
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]
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use_pip = True
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download_dep_fail = True
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sanity_pip_check = True
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moduleclass = 'tools'
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@ -33,7 +33,7 @@ dependencies = [
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('zlib', '1.2.12'),
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('hwloc', '2.8.0'),
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('libevent', '2.1.12'),
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('UCX', '1.13.1'),
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('UCX', '1.14.1'),
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('libfabric', '1.16.1'),
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('PMIx', '4.2.2'),
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('UCC', '1.1.0'),
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89
p/PSI4/PSI4-1.7-foss-2021b.eb
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89
p/PSI4/PSI4-1.7-foss-2021b.eb
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@ -0,0 +1,89 @@
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easyblock = 'EB_PSI'
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name = 'PSI4'
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version = '1.7'
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homepage = 'https://www.psicode.org/'
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description = """PSI4 is an open-source suite of ab initio quantum chemistry programs designed for
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efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform
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computations with more than 2500 basis functions running serially or in parallel.
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"""
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toolchain = {'name': 'foss', 'version': '2021b'}
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toolchainopts = {'usempi': True}
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source_urls = ['https://github.com/psi4/psi4/archive']
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sources = ['v%(version)s.tar.gz']
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patches = [
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'PSI4-%(version)s_fix_cmake_release.patch',
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'PSI4-%(version)s_fix_snsmp2_version.patch',
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]
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checksums = [
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'85a2772a148d57423a909fd91f3f9b068ae393b161510e78e7a824fbe3997366', # v1.7.tar.gz
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'a8af68947fb4d632d16adb3341b90990d9129d3fe9a28dee733b67bcd2aeff08', # PSI4-1.3.1_fix_cmake_release.patch
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'064dcf60e74e0c449f77bb6e4dcf4b3338edad7d9a046089ecc2979aed1a00f9', # PSI4-1.7_fix_snsmp2_version.patch
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]
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dependencies = [
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('Python', '3.9.6'),
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('libxc', '5.1.6'),
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('CheMPS2', '1.8.11'),
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('networkx', '2.6.3'),
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('psutil', '5.9.4'),
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('pytest', '7.1.3'),
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('Boost', '1.77.0'),
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]
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builddependencies = [
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('CMake', '3.22.1'),
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('Eigen', '3.4.0'),
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]
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configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF '
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# Install python module to the standard location instead of lib
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configopts += '-DPYMOD_INSTALL_LIBDIR=/python%(pyshortver)s/site-packages '
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# Add bundled (downloaded) packages
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# -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore
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configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON '
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# allow PSI4 to download and build a forked version of PCMSolver otherwise tests fail
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configopts += '-DENABLE_PCMSolver=ON '
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# runtest uses ctest, and some of the tests have to be manually compared
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# to the reference output (those tests are marked failed)
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# After installing PSI4, you can test the package using psi4 --test command. (This uses pytest framework)
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# runtest = '-L smoke'
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runtest = False
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exts_defaultclass = 'PythonPackage'
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exts_filter = ("python -c 'import %(ext_name)s'", '')
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exts_default_options = {
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'source_urls': [PYPI_SOURCE],
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'download_dep_fail': True,
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'use_pip': True,
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}
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exts_list = [
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('typing_extensions', '4.5.0', {
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'checksums': ['5cb5f4a79139d699607b3ef622a1dedafa84e115ab0024e0d9c044a9479ca7cb'],
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}),
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('pydantic', '1.10.5', {
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'checksums': ['9e337ac83686645a46db0e825acceea8e02fca4062483f40e9ae178e8bd1103a'],
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}),
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('Pint', '0.20.1', {
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'checksums': ['387cf04078dc7dfe4a708033baad54ab61d82ab06c4ee3d4922b1e45d5626067'],
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}),
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('msgpack-python', '0.5.6', {
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'modulename': 'msgpack',
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'checksums': ['378cc8a6d3545b532dfd149da715abae4fda2a3adb6d74e525d0d5e51f46909b'],
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}),
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('py-cpuinfo', '9.0.0', {
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'modulename': 'cpuinfo',
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'checksums': ['3cdbbf3fac90dc6f118bfd64384f309edeadd902d7c8fb17f02ffa1fc3f49690'],
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})
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]
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modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
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sanity_check_commands = ["python -c 'import psi4'"]
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moduleclass = 'chem'
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92
p/PSI4/PSI4-1.8.1-foss-2022b.eb
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92
p/PSI4/PSI4-1.8.1-foss-2022b.eb
Normal file
@ -0,0 +1,92 @@
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# IT4Innovations
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# LK 2023
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easyblock = 'EB_PSI'
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name = 'PSI4'
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version = '1.8.1'
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homepage = 'https://www.psicode.org/'
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description = """PSI4 is an open-source suite of ab initio quantum chemistry programs designed for
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efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform
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computations with more than 2500 basis functions running serially or in parallel.
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"""
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toolchain = {'name': 'foss', 'version': '2022b'}
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toolchainopts = {'usempi': True}
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source_urls = ['https://github.com/psi4/psi4/archive']
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sources = ['v%(version)s.tar.gz']
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patches = [
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'PSI4-%(version)s_fix_cmake_release.patch',
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'PSI4-%(version)s_fix_snsmp2_version.patch',
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]
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checksums = [
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'f1431a68fd67ae8c31fdb3a8c135061d148246b9687c80decdc1b7ad917fe80b', # v1.8.1.tar.gz
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'4b9e7a4335cceae568f44bb3207b4c516ffa15afdee5d04fd855326c4a930710', # PSI4-1.8.1_fix_cmake_release.patch
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'3000a33e65352ea42b83f52cba10dd96b872ce5b429272a787d5cbfd4c1a5186', # PSI4-1.8.1_fix_snsmp2_version.patch
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]
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dependencies = [
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('Python', '3.10.8'),
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('libxc', '6.1.0'),
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('CheMPS2', '1.8.12'),
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('networkx', '3.1'),
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('psutil', '5.9.5'),
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('pytest', '7.2.2'),
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('Boost', '1.81.0'),
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]
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|
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builddependencies = [
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('CMake', '3.24.3'),
|
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('Eigen', '3.4.0'),
|
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]
|
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|
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configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF '
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# Install python module to the standard location instead of lib
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configopts += '-DPYMOD_INSTALL_LIBDIR=/python%(pyshortver)s/site-packages '
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# Add bundled (downloaded) packages
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# -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore
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||||
configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON '
|
||||
# allow PSI4 to download and build a forked version of PCMSolver otherwise tests fail
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configopts += '-DENABLE_PCMSolver=ON '
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||||
|
||||
# runtest uses ctest, and some of the tests have to be manually compared
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||||
# to the reference output (those tests are marked failed)
|
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# After installing PSI4, you can test the package using psi4 --test command. (This uses pytest framework)
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# runtest = '-L smoke'
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runtest = False
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|
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exts_defaultclass = 'PythonPackage'
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exts_filter = ("python -c 'import %(ext_name)s'", '')
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||||
exts_default_options = {
|
||||
'source_urls': [PYPI_SOURCE],
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'download_dep_fail': True,
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'use_pip': True,
|
||||
}
|
||||
|
||||
exts_list = [
|
||||
('typing_extensions', '4.5.0', {
|
||||
'checksums': ['5cb5f4a79139d699607b3ef622a1dedafa84e115ab0024e0d9c044a9479ca7cb'],
|
||||
}),
|
||||
('pydantic', '1.10.5', {
|
||||
'checksums': ['9e337ac83686645a46db0e825acceea8e02fca4062483f40e9ae178e8bd1103a'],
|
||||
}),
|
||||
('Pint', '0.20.1', {
|
||||
'checksums': ['387cf04078dc7dfe4a708033baad54ab61d82ab06c4ee3d4922b1e45d5626067'],
|
||||
}),
|
||||
('msgpack-python', '0.5.6', {
|
||||
'modulename': 'msgpack',
|
||||
'checksums': ['378cc8a6d3545b532dfd149da715abae4fda2a3adb6d74e525d0d5e51f46909b'],
|
||||
}),
|
||||
('py-cpuinfo', '9.0.0', {
|
||||
'modulename': 'cpuinfo',
|
||||
'checksums': ['3cdbbf3fac90dc6f118bfd64384f309edeadd902d7c8fb17f02ffa1fc3f49690'],
|
||||
})
|
||||
]
|
||||
|
||||
modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
|
||||
|
||||
sanity_check_commands = ["python -c 'import psi4'"]
|
||||
|
||||
moduleclass = 'chem'
|
88
p/PSI4/PSI4-1.8.1_fix_cmake_release.patch
Normal file
88
p/PSI4/PSI4-1.8.1_fix_cmake_release.patch
Normal file
@ -0,0 +1,88 @@
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||||
--- cmake/autocmake_safeguards.cmake.orig 2023-08-29 08:57:24.929815366 +0200
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||||
+++ cmake/autocmake_safeguards.cmake 2023-08-29 08:57:42.642543863 +0200
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||||
@@ -19,9 +19,9 @@
|
||||
string(TOLOWER "${CMAKE_BUILD_TYPE}" cmake_build_type_tolower)
|
||||
string(TOUPPER "${CMAKE_BUILD_TYPE}" cmake_build_type_toupper)
|
||||
|
||||
-if(NOT cmake_build_type_tolower STREQUAL "debug" AND
|
||||
- NOT cmake_build_type_tolower STREQUAL "release" AND
|
||||
- NOT cmake_build_type_tolower STREQUAL "minsizerel" AND
|
||||
- NOT cmake_build_type_tolower STREQUAL "relwithdebinfo")
|
||||
- message(FATAL_ERROR "Unknown build type \"${CMAKE_BUILD_TYPE}\". Allowed values are Debug, Release, RelWithDebInfo, MinSizeRel (case-insensitive).")
|
||||
-endif()
|
||||
+#if(NOT cmake_build_type_tolower STREQUAL "debug" AND
|
||||
+# NOT cmake_build_type_tolower STREQUAL "release" AND
|
||||
+# NOT cmake_build_type_tolower STREQUAL "minsizerel" AND
|
||||
+# NOT cmake_build_type_tolower STREQUAL "relwithdebinfo")
|
||||
+# message(FATAL_ERROR "Unknown build type \"${CMAKE_BUILD_TYPE}\". Allowed values are Debug, Release, RelWithDebInfo, MinSizeRel (case-insensitive).")
|
||||
+#endif()
|
||||
--- external/upstream/dkh/CMakeLists.txt.orig 2023-08-29 08:59:24.865976968 +0200
|
||||
+++ external/upstream/dkh/CMakeLists.txt 2023-08-29 08:59:10.778192908 +0200
|
||||
@@ -16,6 +16,7 @@
|
||||
DEPENDS lapack_external
|
||||
URL https://github.com/psi4/dkh/archive/319b320.tar.gz # v1.2 + cmake
|
||||
UPDATE_COMMAND ""
|
||||
+ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
|
||||
--- external/upstream/gau2grid/CMakeLists.txt.orig 2023-08-29 09:00:01.516415185 +0200
|
||||
+++ external/upstream/gau2grid/CMakeLists.txt 2023-08-29 09:00:15.698197805 +0200
|
||||
@@ -15,6 +15,7 @@
|
||||
DEPENDS pybind11_external
|
||||
URL https://github.com/dgasmith/gau2grid/archive/v2.0.7.tar.gz
|
||||
UPDATE_COMMAND ""
|
||||
+ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
|
||||
--- external/upstream/gdma/CMakeLists.txt.orig 2023-08-29 09:01:04.198454386 +0200
|
||||
+++ external/upstream/gdma/CMakeLists.txt 2023-08-29 09:01:17.107256518 +0200
|
||||
@@ -15,6 +15,7 @@
|
||||
ExternalProject_Add(gdma_external
|
||||
URL https://github.com/psi4/gdma/archive/9d607d7.tar.gz # v2.2.6-2-g9d607d7
|
||||
UPDATE_COMMAND ""
|
||||
+ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
|
||||
--- external/upstream/libefp/CMakeLists.txt.orig 2023-08-29 09:01:45.749817481 +0200
|
||||
+++ external/upstream/libefp/CMakeLists.txt 2023-08-29 09:01:59.741603013 +0200
|
||||
@@ -16,6 +16,7 @@
|
||||
DEPENDS lapack_external
|
||||
URL https://github.com/ilyak/libefp/archive/15cd7ce.tar.gz # v1.5.0 + 10 (docs and a cmake lapack patch)
|
||||
UPDATE_COMMAND ""
|
||||
+ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
|
||||
--- external/upstream/libint/CMakeLists.txt.orig 2023-08-29 09:02:25.014215631 +0200
|
||||
+++ external/upstream/libint/CMakeLists.txt 2023-08-29 09:02:53.398780549 +0200
|
||||
@@ -15,6 +15,7 @@
|
||||
ExternalProject_Add(libint_external
|
||||
# "git checkout" fails on Windows, because of "*" in filenames (e.g. basis set files)
|
||||
URL https://github.com/loriab/libint/archive/libint_t.tar.gz
|
||||
+ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
|
||||
--- external/upstream/libxc/CMakeLists.txt.orig 2023-08-29 09:03:24.575302187 +0200
|
||||
+++ external/upstream/libxc/CMakeLists.txt 2023-08-29 09:04:04.574688274 +0200
|
||||
@@ -23,6 +23,7 @@
|
||||
#GIT_REPOSITORY https://gitlab.com/libxc/libxc.git
|
||||
#GIT_TAG 5.1.5
|
||||
#UPDATE_COMMAND ""
|
||||
+ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/autocmake_safeguards.cmake
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
||||
-DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
|
||||
--- external/upstream/pcmsolver/CMakeLists.txt.orig 2023-08-29 09:04:35.121219443 +0200
|
||||
+++ external/upstream/pcmsolver/CMakeLists.txt 2023-08-29 09:05:03.454784578 +0200
|
||||
@@ -27,6 +27,7 @@
|
||||
#URL https://github.com/PCMSolver/pcmsolver/archive/v1.3.1.tar.gz
|
||||
#URL https://github.com/loriab/pcmsolver/archive/v1211.tar.gz
|
||||
URL https://github.com/loriab/pcmsolver/archive/v123_plus_ming.tar.gz
|
||||
+ PATCH_COMMAND sed -e "s/debug/easybuildrelease/" -i cmake/downloaded/autocmake_safeguards.cmake
|
||||
UPDATE_COMMAND ""
|
||||
CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=${STAGED_INSTALL_PREFIX}
|
||||
-DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
|
15
p/PSI4/PSI4-1.8.1_fix_snsmp2_version.patch
Normal file
15
p/PSI4/PSI4-1.8.1_fix_snsmp2_version.patch
Normal file
@ -0,0 +1,15 @@
|
||||
Fixes build error 'Versioning for this project requires either an sdist tarball, or access to an upstream git repository'
|
||||
--- psi4-1.8.1/external/downstream/snsmp2/CMakeLists.txt 2023-02-22 14:56:49.000000000 +0000
|
||||
+++ psi4-1.8.1/external/downstream/snsmp2/CMakeLists.txt 2023-02-22 15:00:11.000000000 +0000
|
||||
@@ -22,7 +22,7 @@
|
||||
URL https://github.com/DEShawResearch/sns-mp2/archive/12462c6.tar.gz # v1.0 + 26
|
||||
CONFIGURE_COMMAND ""
|
||||
UPDATE_COMMAND ""
|
||||
- BUILD_COMMAND ${Python_EXECUTABLE} setup.py build
|
||||
+ BUILD_COMMAND PBR_VERSION=1.0 ${Python_EXECUTABLE} setup.py build
|
||||
BUILD_IN_SOURCE 1
|
||||
- INSTALL_COMMAND ${Python_EXECUTABLE} setup.py install
|
||||
+ INSTALL_COMMAND PBR_VERSION=1.0 ${Python_EXECUTABLE} setup.py install
|
||||
--record=record.txt
|
||||
--single-version-externally-managed
|
||||
--install-lib=${STAGED_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}${PYMOD_INSTALL_LIBDIR})
|
83
p/pytest/pytest-7.2.2-GCCcore-12.2.0.eb
Normal file
83
p/pytest/pytest-7.2.2-GCCcore-12.2.0.eb
Normal file
@ -0,0 +1,83 @@
|
||||
# IT4Innovations
|
||||
# LK 2023
|
||||
|
||||
easyblock = 'PythonBundle'
|
||||
|
||||
name = 'pytest'
|
||||
version = '7.2.2'
|
||||
|
||||
homepage = 'https://docs.pytest.org/en/latest/'
|
||||
description = """The pytest framework makes it easy to write small,
|
||||
readable tests, and can scale to support complex functional testing for
|
||||
applications and libraries."""
|
||||
|
||||
toolchain = {'name': 'GCCcore', 'version': '12.2.0'}
|
||||
|
||||
builddependencies = [
|
||||
('binutils', '2.39'),
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('Python', '3.10.8'),
|
||||
]
|
||||
|
||||
use_pip = True
|
||||
|
||||
exts_default_options = {'source_urls': [PYPI_LOWER_SOURCE]}
|
||||
|
||||
# Note! Some of the file system related tests may fail on shared file systems.
|
||||
# Notably TestPOSIXLocalPath.test_copy_stat_file, TestPOSIXLocalPath.test_copy_stat_dir
|
||||
# and test_source_mtime_long_long are known to fail on GPFS
|
||||
# Build with buildpath and tmpdir set to a local file system to avoid this
|
||||
# or use --ignore-test-failures
|
||||
_skip_tests = [
|
||||
'testing/io/test_terminalwriter.py',
|
||||
'testing/test_terminal.py',
|
||||
'testing/test_debugging.py',
|
||||
'testing/test_config.py',
|
||||
'testing/test_helpconfig.py',
|
||||
]
|
||||
_ignore_tests = ' --ignore='.join(_skip_tests)
|
||||
|
||||
exts_list = [
|
||||
('tomli', '2.0.1', {
|
||||
'checksums': ['de526c12914f0c550d15924c62d72abc48d6fe7364aa87328337a31007fe8a4f'],
|
||||
}),
|
||||
('setuptools-scm', '7.1.0', {
|
||||
'source_tmpl': 'setuptools_scm-%(version)s.tar.gz',
|
||||
'checksums': ['6c508345a771aad7d56ebff0e70628bf2b0ec7573762be9960214730de278f27'],
|
||||
}),
|
||||
('flit-core', '3.8.0', {
|
||||
'source_tmpl': 'flit_core-%(version)s.tar.gz',
|
||||
'checksums': ['b305b30c99526df5e63d6022dd2310a0a941a187bd3884f4c8ef0418df6c39f3'],
|
||||
}),
|
||||
('flit-scm', '1.7.0', {
|
||||
'source_tmpl': 'flit_scm-%(version)s.tar.gz',
|
||||
'checksums': ['961bd6fb24f31bba75333c234145fff88e6de0a90fc0f7e5e7c79deca69f6bb2'],
|
||||
}),
|
||||
('exceptiongroup', '1.1.0', {
|
||||
'checksums': ['bcb67d800a4497e1b404c2dd44fca47d3b7a5e5433dbab67f96c1a685cdfdf23'],
|
||||
}),
|
||||
('hypothesis', '6.54.6', {
|
||||
'checksums': ['2d5e2d5ccd0efce4e0968a6164f4e4853f808e33f4d91490c975c98beec0c7c3'],
|
||||
}),
|
||||
('elementpath', '4.0.1', {
|
||||
'checksums': ['1162e4c8e5501bd36291b668f4449b8125fea5ef64a26da8d71da31126725aa5'],
|
||||
}),
|
||||
('xmlschema', '2.2.2', {
|
||||
'checksums': ['0caa96668807b4b51c42a0fe2b6610752bc59f069615df3e34dcfffb962973fd'],
|
||||
}),
|
||||
(name, version, {
|
||||
'checksums': ['c99ab0c73aceb050f68929bc93af19ab6db0558791c6a0715723abe9d0ade9d4'],
|
||||
}),
|
||||
]
|
||||
|
||||
sanity_check_commands = [
|
||||
"python -c 'import pytest'",
|
||||
# 'cd %%(builddir)s/%%(name)s/%%(name)s-%%(version)s && %%(installdir)s/bin/pytest --ignore=%s testing'
|
||||
# % _ignore_tests,
|
||||
]
|
||||
|
||||
#sanity_pip_check = True
|
||||
|
||||
moduleclass = 'lib'
|
90
s/SciPy-bundle/SciPy-bundle-2023.02-foss-2022b.eb
Normal file
90
s/SciPy-bundle/SciPy-bundle-2023.02-foss-2022b.eb
Normal file
@ -0,0 +1,90 @@
|
||||
# IT4Innovations
|
||||
# LK 2023
|
||||
|
||||
easyblock = 'PythonBundle'
|
||||
|
||||
name = 'SciPy-bundle'
|
||||
version = '2023.02'
|
||||
|
||||
homepage = 'https://python.org/'
|
||||
description = "Bundle of Python packages for scientific software"
|
||||
|
||||
toolchain = {'name': 'foss', 'version': '2022b'}
|
||||
toolchainopts = {'pic': True, 'lowopt': True}
|
||||
|
||||
builddependencies = [
|
||||
('hypothesis', '6.68.2'),
|
||||
('UnZip', '6.0'),
|
||||
# scipy >= 1.9.0 uses Meson/Ninja
|
||||
('Meson', '0.64.0'),
|
||||
('Ninja', '1.11.1'),
|
||||
('pkgconf', '1.9.3'), # required by scipy
|
||||
]
|
||||
|
||||
dependencies = [
|
||||
('Python', '3.10.8'),
|
||||
('pybind11', '2.10.3'), # required by scipy
|
||||
]
|
||||
|
||||
use_pip = True
|
||||
|
||||
# order is important!
|
||||
exts_list = [
|
||||
('numpy', '1.24.2', {
|
||||
'patches': ['numpy-1.22.3_disable-broken-override-test.patch'],
|
||||
'checksums': [
|
||||
{'numpy-1.24.2.tar.gz': '003a9f530e880cb2cd177cba1af7220b9aa42def9c4afc2a2fc3ee6be7eb2b22'},
|
||||
{'numpy-1.22.3_disable-broken-override-test.patch':
|
||||
'9c589bb073b28b25ff45eb3c63c57966aa508dd8b318d0b885b6295271e4983c'},
|
||||
],
|
||||
}),
|
||||
('ply', '3.11', {
|
||||
'checksums': ['00c7c1aaa88358b9c765b6d3000c6eec0ba42abca5351b095321aef446081da3'],
|
||||
}),
|
||||
('gast', '0.5.3', {
|
||||
'checksums': ['cfbea25820e653af9c7d1807f659ce0a0a9c64f2439421a7bba4f0983f532dea'],
|
||||
}),
|
||||
('beniget', '0.4.1', {
|
||||
'checksums': ['75554b3b8ad0553ce2f607627dad3d95c60c441189875b98e097528f8e23ac0c'],
|
||||
}),
|
||||
('pythran', '0.12.1', {
|
||||
'checksums': ['702c2701187cfb38f66c0c20cc85d04d0e156d260a8d92892da65947faa5360e'],
|
||||
}),
|
||||
('scipy', '1.10.1', {
|
||||
'patches': [
|
||||
'scipy-1.10.1_disable-tests.patch',
|
||||
'scipy-1.10.1_xfail-aarch64_test_maxiter_worsening.patch',
|
||||
'scipy-1.10.1_fix-lobpcg-test.patch',
|
||||
],
|
||||
'checksums': [
|
||||
{'scipy-1.10.1.tar.gz': '2cf9dfb80a7b4589ba4c40ce7588986d6d5cebc5457cad2c2880f6bc2d42f3a5'},
|
||||
{'scipy-1.10.1_disable-tests.patch': '5d36d416fb7ea9297514c3988d9f506793e39dc4c0daedccf6733c3dd7e3dcc0'},
|
||||
{'scipy-1.10.1_xfail-aarch64_test_maxiter_worsening.patch':
|
||||
'48177d6af51cf3e3d46aed8425807f0a65a498f7558f475032e0ad846559a23e'},
|
||||
{'scipy-1.10.1_fix-lobpcg-test.patch': 'eb4c576959108df0b1749705e64fe42e79edcf5aa8f6b4d7908f9b136d0d6648'},
|
||||
],
|
||||
'enable_slow_tests': True,
|
||||
'ignore_test_result': False,
|
||||
}),
|
||||
('numexpr', '2.8.4', {
|
||||
'checksums': ['d5432537418d18691b9115d615d6daa17ee8275baef3edf1afbbf8bc69806147'],
|
||||
}),
|
||||
('Bottleneck', '1.3.5', {
|
||||
'checksums': ['2c0d27afe45351f6f421893362621804fa7dea14fe29a78eaa52d4323f646de7'],
|
||||
}),
|
||||
('pandas', '1.5.3', {
|
||||
'preinstallopts': "export PANDAS_CI=0 && ",
|
||||
'checksums': ['74a3fd7e5a7ec052f183273dc7b0acd3a863edf7520f5d3a1765c04ffdb3b0b1'],
|
||||
}),
|
||||
('mpmath', '1.2.1', {
|
||||
'checksums': ['79ffb45cf9f4b101a807595bcb3e72e0396202e0b1d25d689134b48c4216a81a'],
|
||||
}),
|
||||
('deap', '1.3.3', {
|
||||
'checksums': ['8772f1b0fff042d5e516b0aebac2c706243045aa7d0de8e0b8658f380181cf31'],
|
||||
'modulename': 'deap.base',
|
||||
}),
|
||||
]
|
||||
|
||||
sanity_pip_check = True
|
||||
|
||||
moduleclass = 'lang'
|
Loading…
x
Reference in New Issue
Block a user