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new file: e/ETSF_IO/ETSF_IO-1.0.4-intel-2017a.eb new file: l/LAMMPS/LAMMPS-31Mar2017-intel-2017a-REAXC.eb new file: l/libxc/libxc-3.0.0-intel-2017a.eb new file: l/libxc/libxc-4.0.1-GCC-6.3.0-2.27.eb new file: l/libxc/libxc-4.0.1-intel-2017a.eb new file: l/libxc/libxc-4.0.1.eb new file: l/libxml2/libxml2-2.7.8.eb modified: n/Netgen/Netgen-6.0-beta.eb new file: o/Octopus/Octopus-7.1-intel-2017a-mpi.eb new file: o/OpenBLAS/OpenBLAS-0.2.9-LAPACK-3.5.0.eb new file: p/PFFT/PFFT-1.0.8-alpha-intel-2017a.eb new file: p/Perl/Perl-5.26.1-intel-2017a.eb new file: s/Singularity/Singularity-2.3.2-docker-fix.eb new file: s/Singularity/Singularity-2.4.eb new file: t/Tar/Tar-1.29.eb new file: t/Togl/Togl-1.7-intel-2017a.eb
32 lines
1.1 KiB
Plaintext
32 lines
1.1 KiB
Plaintext
easyblock = 'ConfigureMake'
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name = 'libxc'
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version = '4.0.1'
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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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source_urls = ['http://www.tddft.org/programs/octopus/down.php?file=libxc/4.0.1/']
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sources = ['libxc-4.0.1.tar.gz']
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configopts = 'FC="mpiifort" FCFLAGS="-O22-xHost" --enable-shared --enable-fortran'
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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': ['lib/libxc%s.%s' % (x,y) for x in ['', 'f90'] for y in ['a', SHLIB_EXT]],
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'dirs': ['include'],
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}
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parallel = 1
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moduleclass = 'chem'
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