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38 lines
899 B
Plaintext
38 lines
899 B
Plaintext
# IT4Innovations 2020
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easyblock = 'ConfigureMake'
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name = 'BAGEL'
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version = '1.2.2'
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versionsuffix = '-mkl'
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homepage = "http://www.nubakery.org"
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description = """BAGEL (Brilliantly Advanced General Electronic-structure Library)
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is a parallel electronic-structure program."""
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toolchain = {'name': 'foss', 'version': '2019a'}
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source_urls = ['https://github.com/nubakery/bagel/archive/']
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sources = ['v%(version)s.tar.gz']
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builddependencies = [
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('Autotools', '20150215', '', True),
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]
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dependencies = [
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('Boost', '1.68.0'),
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('libxc', '3.0.0', '', True),
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('mkl', '2019.5.281', '', True),
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]
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preconfigopts = './autogen.sh && '
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preconfigopts += 'CXXFLAGS="$CXXFLAGS -DNDEBUG" '
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configopts = ' --with-boost=$BOOST_ROOT --with-mpi=openmpi --enable-mkl --with-libxc '
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sanity_check_paths = {
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'files': ['bin/BAGEL', 'lib/libbagel.%s' % SHLIB_EXT],
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'dirs': []
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}
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moduleclass = 'phys'
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