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new file: b/BAGEL/BAGEL-1.2.2-intel-2020a.eb new file: b/Boost/Boost-1.72.0-intel-2020a.eb new file: c/Cython/Cython-0.29.14-Py-system.eb new file: l/libxc/libxc-4.3.4-intel-2020a.eb new file: n/numpy/numpy-1.15.4-Py-system.eb new file: o/ORCA/ORCA-4.1.1-OpenMPI-3.1.3.eb new file: o/OpenMPI/OpenMPI-3.1.3-GCCcore-8.3.0.eb new file: p/Py/Py-system.eb new file: p/pandas/pandas-1.0.0-Py-3.7.eb new file: p/pluggy/pluggy-0.13.1-Py-3.7.eb new file: p/pytest/pytest-5.3.5-Py-3.7.eb new file: p/python-dateutil/python-dateutil-2.8.1-Py-3.7.eb new file: p/pytz/pytz-2019.3-Py-3.7.eb new file: r/ReFrame/ReFrame-2.21-Py-3.7.eb new file: s/six/six-1.14.0-Py-3.7.eb
39 lines
1.0 KiB
Plaintext
39 lines
1.0 KiB
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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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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# Note: A compiler bug(?) in template deduction prevents newer versions of icpc to compile this software.
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toolchain = {'name': 'intel', 'version': '2020a'}
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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', '20180311'),
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]
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dependencies = [
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('Boost', '1.72.0'),
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('libxc', '4.3.4'),
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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# Hack, because bagel-v1.1.1 uses outdated filenames: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 += 'CXXFLAGS="$CXXFLAGS -DNDEBUG" '
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configopts = ' --with-boost=$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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