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d113176f30
new file: d/DFTB+/DFTB+-21.1-intel-2021a.eb new file: d/DFTB+/DFTB+-22.1-intel-2020b-ARPACK.eb modified: d/DFTB+/DFTB+-22.1-intel-2020b.eb new file: e/ELSI/ELSI-2.6.4-intel-2020b.eb
42 lines
1.2 KiB
Plaintext
42 lines
1.2 KiB
Plaintext
# IT4Innovations 2022
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# JK
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easyblock = 'ConfigureMake'
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name = 'BAGEL'
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version = '1.2.2'
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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': 'intel', 'version': '2021b'}
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toolchainopts = {'usempi': True, 'optarch': 'march=core-avx2', 'opt': '03'}
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# clone github repo and create an archive manually, do not use release
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#source_urls = ['https://github.com/qsimulate-open/bagel/archive/refs/tags/']
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sources = ['v%(version)s.tar.gz']
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checksums = ['9f1ebcce6d8565446ab7bd4724e5ad8e0f74e9b4c8382f45ff3225860a1ec5b9']
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builddependencies = [
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('Autotools', '20210726'),
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]
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dependencies = [
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('Boost', '1.77.0'),
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('libxc', '5.1.6'),
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]
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# Hack, because bagel-v1.1.1 uses outdated filenames:
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preconfigopts = 'sed -i "s|-gcc-mt||g" configure.ac && '
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preconfigopts += './autogen.sh && '
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preconfigopts += 'I_MPI_ICC=mpiicc MPICC=mpiicc I_MPI_CXX=mpigcc MPICXX=mpigcc CXXFLAGS="$CXXFLAGS -DNDEBUG -std=c++98 -lstdc++" '
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configopts = ' --with-boost=$BOOST_ROOT --with-mpi=intel --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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