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new file: l/libxc/libxc-4.1.0-intel-2017a.eb new file: n/numpy/numpy-1.8.2-Py-2.7.eb new file: o/Octopus/Octopus-8.2-intel-2017a-mpi.eb
48 lines
1.4 KiB
Plaintext
48 lines
1.4 KiB
Plaintext
# IT4Innovations 2017
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easyblock = 'ConfigureMake'
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name = 'libxc'
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version = '4.1.0'
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homepage = 'http://www.tddft.org/programs/octopus/wiki/index.php/Libxc'
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description = """Libxc is a library of exchange-correlation functionals for density-functional theory.
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The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals."""
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toolchain = {'name': 'intel', 'version': '2017a'}
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toolchainopts = {'lowopt': True, 'pic': True, 'opt': True}
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source_urls = [
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'http://www.tddft.org/programs/octopus/down.php?file=libxc/%(version)s/']
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sources = [SOURCE_TAR_GZ]
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builddependencies = [
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('Autoconf', '2.69', '', True),
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('libtool', '2.4.6'),
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]
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configopts = 'CXXFLAGS="-O2 -fPIC" CFLAGS="-O2 -fPIC" FC=mpiifort --enable-fortran --enable-shared'
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# From the libxc mailing list
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# To summarize: expect less tests to fail in libxc 2.0.2, but don't expect
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# a fully working testsuite soon (unless someone wants to volunteer to do
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# it, of course ) In the meantime, unless the majority of the tests
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# fail, your build should be fine.
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runtest = 'check'
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sanity_check_paths = {
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'files': [
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'lib/libxc%s.%s' %
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(x, y) for x in [
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'', 'f90'] for y in [
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'a', SHLIB_EXT]], 'dirs': ['include'], }
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postinstallcmds = [
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'cp src/util.h %(installdir)s/include',
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'cp testsuite/ %(installdir)s/testsuite -R',
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]
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parallel = 1
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moduleclass = 'chem'
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