mirror of
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997118e1ea
new file: h/HDF5/HDF5-1.14.5-gompi-2024a.eb new file: h/HyperQueue/HyperQueue-0.21.1.eb new file: j/JasPer/JasPer-4.2.4-GCCcore-13.3.0.eb new file: n/netCDF-Fortran/netCDF-Fortran-4.6.1-gompi-2024a.eb new file: n/netCDF/netCDF-4.9.2-gompi-2024a.eb
105 lines
3.9 KiB
Plaintext
105 lines
3.9 KiB
Plaintext
# IT4Innovations
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# PH 2025
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easyblock = 'CMakeMake'
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name = 'DFTB+'
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version = '24.1'
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versionsuffix = '-TB'
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homepage = 'https://www.dftb-plus.info'
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description = """DFTB+ is a fast and efficient versatile quantum mechanical simulation package.
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It is based on the Density Functional Tight Binding (DFTB) method, containing
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almost all of the useful extensions which have been developed for the DFTB
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framework so far. Using DFTB+ you can carry out quantum mechanical simulations
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like with ab-initio density functional theory based packages, but in an
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approximate way gaining typically around two order of magnitude in speed."""
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toolchain = {'name': 'foss', 'version': '2023a'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'usempi': True, 'openmp': True, 'pic': True, 'lowopt': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'usempi': True, 'openmp': True, 'pic': True}
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_external_dir = '%%(builddir)s/dftbplus-%%(version)s/external/%s/origin/'
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_external_extract = 'mkdir -p %s && tar -C %s' % (_external_dir, _external_dir)
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_external_extract += ' --strip-components=1 -xzf %%s'
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source_urls = ['https://github.com/dftbplus/dftbplus/releases/download/%(version)s']
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sources = [
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'dftbplus-%(version)s.tar.xz',
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{
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# Slater-Koster (slakos) data for testing
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'source_urls': ['https://github.com/dftbplus/testparams/archive'],
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'download_filename': 'fbe3d62127d86bd8e49ad25a1e5793e6a095e8e7.tar.gz',
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'filename': 'slakos-data-%(version)s.tar.gz',
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'extract_cmd': _external_extract % ('slakos', 'slakos'),
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},
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{
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# GBSA (gbsa) data for testing
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'source_urls': ['https://github.com/grimme-lab/gbsa-parameters/archive'],
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'download_filename': '6836c4d997e4135e418cfbe273c96b1a3adb13e2.tar.gz',
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'filename': 'gbsa-data-%(version)s.tar.gz',
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'extract_cmd': _external_extract % ('gbsa', 'gbsa'),
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},
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]
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checksums = [
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{'dftbplus-24.1.tar.xz': '3bc405d1ab834b6b145ca671fb44565ec50a6f576e9e18e7a1ae2c613a311321'},
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{'slakos-data-24.1.tar.gz': '78a0494c2ff9216d6a9199ba07d632b18b809e0198f43905c044b5748bde488d'},
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{'gbsa-data-24.1.tar.gz': 'd464f9f7b1883d1353b433d0c7eae2f5606af092d9b51d38e9ed15e072610a79'},
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]
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builddependencies = [
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('CMake', '3.26.3'),
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('pkgconf', '1.9.5'),
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('git', '2.41.0', '-nodocs'),
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]
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dependencies = [
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('Python', '3.11.3'),
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('tblite', '0.3.0'),
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('SciPy-bundle', '2023.07'),
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('dftd4', '3.7.0'),
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('ELSI', '2.11.0', '-PEXSI'),
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('libmbd', '0.12.6'),
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]
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# Prefer dependencies from EB than bundled sources
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configopts = '-DHYBRID_CONFIG_METHODS="Find;Submodule;Fetch" '
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configopts += '-DWITH_MPI=1 -DWITH_OMP=1 -DWITH_SDFTD3=1 -DWITH_ELSI=1 -DWITH_MBD=1 -DWITH_UNIT_TESTS=1 '
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configopts += '-DBUILD_SHARED_LIBS=1 -DWITH_API=1 -DWITH_PYTHON=0 ' # Python bindings installed as extension
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configopts += '-DSCALAPACK_LIBRARY="$LIBSCALAPACK" '
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configopts += ' -DWITH_TBLITE=1 '
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runtest = 'test'
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exts_defaultclass = 'PythonPackage'
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exts_default_options = {
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'download_dep_fail': True,
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'use_pip': True,
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'runtest': False,
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}
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exts_list = [
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('dptools', version, {
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'source_tmpl': 'dftbplus-%(version)s.tar.xz',
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'source_urls': ['https://github.com/dftbplus/dftbplus/releases/download/%(version)s'],
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'start_dir': 'tools/dptools',
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'checksums': ['3bc405d1ab834b6b145ca671fb44565ec50a6f576e9e18e7a1ae2c613a311321'],
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}),
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]
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sanity_check_paths = {
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'files': ['bin/' + x for x in ['dftb+', 'dp_bands', 'dp_dos', 'gen2cif', 'gen2xyz', 'makecube',
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'modes', 'repeatgen', 'straingen', 'waveplot', 'xyz2gen']] +
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['lib/libdftbplus.%s' % SHLIB_EXT, 'lib/libmpifx.%s' % SHLIB_EXT],
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'dirs': ['include/dftbplus', 'lib/cmake', 'lib/pkgconfig', 'lib/python%(pyshortver)s/site-packages']
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}
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sanity_check_commands = ["python -c 'import dptools'"]
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modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
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moduleclass = 'phys'
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