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new file: h/HDF5/HDF5-1.14.3-iimpi-2024a.eb
new file: n/netCDF-Fortran/netCDF-Fortran-4.6.1-iimpi-2024a.eb new file: n/netCDF/netCDF-4.9.2-iimpi-2024a.eb new file: s/Szip/Szip-2.1.1-GCCcore-13.3.0.eb new file: v/VASP/VASP-6.4.3-intel-2023b.eb new file: w/Wannier90/Wannier90-3.1.0-intel-2024a-serial.eb
This commit is contained in:
Lukas Krupcik
parent
128e4d9b3f
commit
2d0837939b
36
h/HDF5/HDF5-1.14.3-iimpi-2024a.eb
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36
h/HDF5/HDF5-1.14.3-iimpi-2024a.eb
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# IT4Innovations
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# LK 2024
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name = 'HDF5'
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# Note: Odd minor releases are only RCs and should not be used.
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version = '1.14.3'
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homepage = 'https://portal.hdfgroup.org/display/support'
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description = """HDF5 is a data model, library, and file format for storing and managing data.
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It supports an unlimited variety of datatypes, and is designed for flexible
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and efficient I/O and for high volume and complex data."""
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toolchain = {'name': 'iimpi', 'version': '2024a'}
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import os
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# core-avx2 is required due to a but in fortran compiler
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'pic': True, 'usempi': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'pic': True, 'usempi': True}
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source_urls = ['https://support.hdfgroup.org/ftp/HDF5/releases/hdf5-%(version_major_minor)s/hdf5-%(version)s/src']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['09cdb287aa7a89148c1638dd20891fdbae08102cf433ef128fd345338aa237c7']
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# replace src include path with installation dir for $H5BLD_CPPFLAGS
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_regex = 's, -I[^[:space:]]+H5FDsubfiling , -I%(installdir)s/include ,g'
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postinstallcmds = ['sed -i -r "%s" %%(installdir)s/bin/%s' % (_regex, x) for x in ['h5c++', 'h5pcc']]
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dependencies = [
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('zlib', '1.3.1'),
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('Szip', '2.1.1'),
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]
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moduleclass = 'data'
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35
n/netCDF-Fortran/netCDF-Fortran-4.6.1-iimpi-2024a.eb
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35
n/netCDF-Fortran/netCDF-Fortran-4.6.1-iimpi-2024a.eb
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# IT4Innovations
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# LK 2024
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name = 'netCDF-Fortran'
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version = '4.6.1'
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homepage = 'https://www.unidata.ucar.edu/software/netcdf/'
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description = """NetCDF (network Common Data Form) is a set of software libraries
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and machine-independent data formats that support the creation, access, and sharing of array-oriented
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scientific data."""
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toolchain = {'name': 'iimpi', 'version': '2024a'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'opt': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'usempi': True, 'opt': True}
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source_urls = ['https://github.com/Unidata/netcdf-fortran/archive/']
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sources = ['v%(version)s.tar.gz']
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checksums = ['40b534e0c81b853081c67ccde095367bd8a5eead2ee883431331674e7aa9509f']
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builddependencies = [
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('M4', '1.4.19'),
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]
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dependencies = [
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('netCDF', '4.9.2'),
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('bzip2', '1.0.8'),
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]
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# (too) parallel build fails, but single-core build is fairly quick anyway (~1min)
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parallel = 1
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moduleclass = 'data'
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70
n/netCDF/netCDF-4.9.2-iimpi-2024a.eb
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n/netCDF/netCDF-4.9.2-iimpi-2024a.eb
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# IT4Innovations
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# LK 2024
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# rucne kompilovat, pak jen --module-only
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# po cmake pridat -lmpi do netcdf.pc nc-config libnetcdf.settings
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name = 'netCDF'
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version = '4.9.2'
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homepage = 'https://www.unidata.ucar.edu/software/netcdf/'
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description = """NetCDF (network Common Data Form) is a set of software libraries
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and machine-independent data formats that support the creation, access, and sharing of array-oriented
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scientific data."""
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toolchain = {'name': 'iimpi', 'version': '2024a'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'opt': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'usempi': True, 'opt': True}
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source_urls = ['https://github.com/Unidata/netcdf-c/archive/']
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sources = ['v%(version)s.tar.gz']
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patches = [
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'netCDF-4.9.0_skip-nasa-test.patch',
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]
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checksums = [
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{'v4.9.2.tar.gz': 'bc104d101278c68b303359b3dc4192f81592ae8640f1aee486921138f7f88cb7'},
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'19d99e03c048b037dc01f03f5b8ddc910ebaceb076d0f050540d348f26dfcd2a', # netCDF-4.9.0_skip-nasa-test.patch
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]
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builddependencies = [
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('Autotools', '20231222'),
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('CMake', '3.29.3'),
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('Doxygen', '1.11.0'),
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]
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dependencies = [
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('HDF5', '1.14.3'),
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('cURL', '8.7.1'),
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('Szip', '2.1.1'),
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('zstd', '1.5.6'),
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('bzip2', '1.0.8'),
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('libxml2', '2.12.7'),
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]
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# disable Szip, zlib parallel I/O tests, since these can hang on some systems, e.g. generoso
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# see: https://github.com/easybuilders/easybuild-easyconfigs/pull/16834
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# and https://github.com/easybuilders/easybuild-easyconfigs/pull/17107#issuecomment-1432947172
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# and https://github.com/easybuilders/easybuild-easyconfigs/pull/18523#issuecomment-1675313158
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preconfigopts = ("sed -i -e 's|@MPIEXEC@ -n 16 ./tst_parallel3|echo \"skipped by EasyBuild\"|g'"
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" -e 's|@MPIEXEC@ -n 4 ./tst_parallel5|echo \"skipped by EasyBuild\"|g'"
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" -e 's|@MPIEXEC@ -n 4 ./tst_parallel_zlib|echo \"skipped by EasyBuild\"|g'"
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" -e 's|@MPIEXEC@ -n 4 ./tst_parallel_compress|echo \"skipped by EasyBuild\"|g'"
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" %(builddir)s/%(namelower)s-c-%(version)s/nc_test4/run_par_test.sh.in &&")
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# make sure both static and shared libs are built
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# and disable "remote" tests that access a unreliable external test server over internet
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configopts = [
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"-DENABLE_DAP_REMOTE_TESTS=OFF -DBUILD_SHARED_LIBS=OFF",
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"-DENABLE_DAP_REMOTE_TESTS=OFF -DBUILD_SHARED_LIBS=ON",
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]
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buildopts = 'CFLAGS="-O3 -fPIC"'
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# some tests try to start 16 MPI ranks, so we need to allow oversubscription to avoid failing tests
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pretestopts = "OMPI_MCA_rmaps_base_oversubscribe=1 "
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runtest = 'test'
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moduleclass = 'data'
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32
s/Szip/Szip-2.1.1-GCCcore-13.3.0.eb
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s/Szip/Szip-2.1.1-GCCcore-13.3.0.eb
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# IT4Innovations
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# LK 2024
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easyblock = 'ConfigureMake'
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name = 'Szip'
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version = '2.1.1'
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homepage = 'https://support.hdfgroup.org/doc_resource/SZIP/'
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description = """
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Szip compression software, providing lossless compression of scientific data
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"""
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toolchain = {'name': 'GCCcore', 'version': '13.3.0'}
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toolchainopts = {'pic': True}
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source_urls = ['https://support.hdfgroup.org/ftp/lib-external/szip/%(version)s/src']
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sources = [SOURCELOWER_TAR_GZ]
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checksums = ['21ee958b4f2d4be2c9cabfa5e1a94877043609ce86fde5f286f105f7ff84d412']
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builddependencies = [
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('binutils', '2.42'),
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]
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sanity_check_paths = {
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'files': ["lib/libsz.a", "lib/libsz.%s" % SHLIB_EXT] +
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["include/%s" % x for x in ["ricehdf.h", "szip_adpt.h", "szlib.h"]],
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'dirs': [],
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}
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moduleclass = 'tools'
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61
v/VASP/VASP-6.4.3-intel-2023b.eb
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v/VASP/VASP-6.4.3-intel-2023b.eb
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# IT4Innovations 2023
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# L 2024
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easyblock = 'MakeCp'
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name = 'VASP'
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version = '6.4.3'
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homepage = 'http://www.vasp.at'
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docurls = 'https://www.vasp.at/wiki/index.php/The_VASP_Manual'
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description = """The Vienna Ab initio Simulation Package (VASP) is a local computer program for atomic scale
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materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics,
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from first principles.
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To use VASP, you need an academic license from University of Vienna. Follow the instructions at https://www.vasp.at/index.php/faqs.
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Please send us a list of authorized users and their IDs for which you need access (use only http://support.it4i.cz/rt). We are responsible for verifying your licenses."""
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toolchain = {'name': 'intel', 'version': '2023b'}
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toolchainopts = {'pic': True, 'usempi': True}
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# Vasp is proprietary software, see http://www.vasp.at/index.php/faqs on
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# how to get access to the code
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sources = ['%(namelower)s.%(version)s.tgz']
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patches = ['VASP-6.3.2-intel-2021b-adjust-makefile.patch']
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checksums = [
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{'vasp.6.4.3.tgz': 'fe30e773f2a3e909b5e0baa9654032dfbdeff7ec157bc348cee7681a7b6c24f4'},
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{'VASP-6.3.2-intel-2021b-adjust-makefile.patch':
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'007efcd2c0ba05145615c6df21726d6f95460fae2ed7f7478349f09e14023676'},
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]
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# use serial compilation of W90, see https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
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# Important: In case of Wannier90 3.x, you should compile a serial version by removing COMMS=mpi in the make.inc of Wannier90.
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dependencies = [
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('HDF5', '1.14.3'),
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('Wannier90', '3.1.0', '-serial'),
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]
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prebuildopts = 'cp arch/makefile.include.intel ./makefile.include && '
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# AMD/Intel CPU switch - We set xHost by default; change it to -march=core-avx2 when necessary
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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prebuildopts += 'sed -i "s|-xHOST|-march=core-avx2|" makefile.include && '
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prebuildopts += 'sed -i "s|-march=xHost|-march=core-avx2|" makefile.include && '
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# VASP uses LIBS as a list of folders
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prebuildopts += 'unset LIBS && '
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buildopts = 'std gam ncl '
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parallel = 1
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files_to_copy = [(['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'], 'bin')]
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sanity_check_paths = {
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'files': ['bin/vasp_std', 'bin/vasp_gam', 'bin/vasp_ncl'],
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'dirs': []
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}
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modluafooter = 'add_property("state","license")'
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moduleclass = 'chem'
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39
w/Wannier90/Wannier90-3.1.0-intel-2024a-serial.eb
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39
w/Wannier90/Wannier90-3.1.0-intel-2024a-serial.eb
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# IT4Innovations
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# LK 2024
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easyblock = 'MakeCp'
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name = 'Wannier90'
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version = '3.1.0'
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versionsuffix = '-serial'
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homepage = 'http://www.wannier.org'
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description = """A tool for obtaining maximally-localised Wannier functions"""
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toolchain = {'name': 'intel', 'version': '2024a'}
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toolchainopts = {'usempi': True}
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github_account = 'wannier-developers'
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source_urls = [GITHUB_LOWER_SOURCE]
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sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': SOURCELOWER_TAR_GZ}]
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patches = ['Wannier90_3x_ignore_makeinc.patch']
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checksums = [
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'40651a9832eb93dec20a8360dd535262c261c34e13c41b6755fa6915c936b254', # wannier90-3.1.0.tar.gz
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'561c0d296e0e30b8bb303702cd6e41ded54c153d9b9e6cd9cab73858e5e2945e', # Wannier90_3x_ignore_makeinc.patch
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]
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buildopts = 'all F90=$F90 MPIF90=$MPIF90 FCOPTS="$FFLAGS" LDOPTS="$FFLAGS" '
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buildopts += 'LIBDIR="$LAPACK_LIB_DIR" LIBS="$LIBLAPACK" '
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# compile serial version for use with VASP per
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# https://www.vasp.at/wiki/index.php/Makefile.include#Wannier90_.28optional.29
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#buildopts += 'COMMS=mpi'
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files_to_copy = [(['wannier90.x', 'postw90.x'], 'bin'), (['libwannier.a'], 'lib')]
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sanity_check_paths = {
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'files': ['bin/wannier90.x', 'bin/postw90.x', 'lib/libwannier.a'],
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'dirs': []
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}
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moduleclass = 'chem'
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