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new file: c/CMake/CMake-3.16.2.eb modified: c/CUDA/CUDA-10.1.243.eb modified: c/CUDA/CUDA-10.2.89.eb modified: c/CheMPS2/CheMPS2-1.8.9-intel-2017c.eb new file: c/CheMPS2/CheMPS2-1.8.9-intel-2019a.eb new file: e/ELPA/ELPA-2019.11.001-intel-2019a.eb new file: f/FFTW/FFTW-3.3.8-intel-2019a.eb new file: f/FFTW/FFTW-3.3.8.eb new file: g/gnuplot/gnuplot-5.2.8.eb new file: h/h5py/h5py-2.9.0-Py-3.7.eb new file: j/Java/Java-1.8.0_221.eb new file: l/libgcrypt/libgcrypt-1.8.4.eb new file: l/libgpg-error/libgpg-error-1.36.eb new file: l/libxc/libxc-4.3.4-intel-2019a.eb new file: l/libyaml/libyaml-0.2.2.eb new file: l/lxml/lxml-4.3.0-Py-3.7.eb new file: m/matplotlib/matplotlib-3.1.0-Py-3.7.eb new file: m/mkl/mkl-2019.5.281.eb new file: n/numpy/numpy-1.18.1-Py-3.6.eb modified: o/Octave/Octave-5.1.0-intel-2017c.eb new file: o/Octave/Octave-5.1.0-intel-2019a.eb modified: p/PSI4/PSI4-1.2.1-intel-2017c-Py-2.7.eb new file: p/PSI4/PSI4-1.2.1-intel-2019a-Py-2.7.eb new file: p/PyYAML/PyYAML-5.1.2-Py-3.6.eb new file: p/phono3py/phono3py-1.18.2-Py-3.6.eb new file: p/phonopy/phonopy-2.4.2-intel-2019a-Py-3.6.eb
48 lines
1.5 KiB
Plaintext
48 lines
1.5 KiB
Plaintext
# IT4Innovations 2020
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easyblock = 'CMakeMake'
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name = 'libxc'
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version = '4.3.4'
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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': '2019a'}
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source_urls = ['http://www.tddft.org/programs/libxc/down.php?file=4.3.4/']
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sources = ['libxc-4.3.4.tar.gz']
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patches = ['libxc-%(version)s_rename-F03.patch']
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builddependencies = [
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('CMake', '3.16.2', '', True),
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('Perl', '5.30.0', '', ('GCCcore', '8.3.0')),
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]
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separate_build_dir = True
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# rename *.F03 source file since Intel Fortran local_compiler doesn't like that extension
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# also requires patch file to rename file in CMakeLists.txt and src/Makefile.in
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preconfigopts = "mv ../libxc-%(version)s/src/libxc_master.F03 ../libxc-%(version)s/src/libxc_master_F03.F90 && "
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local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_FORTRAN03=ON -DENABLE_XHOST=OFF"
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# perform iterative build to get both static and shared libraries
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configopts = [
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local_common_configopts + ' -DBUILD_SHARED_LIBS=OFF',
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local_common_configopts + ' -DBUILD_SHARED_LIBS=ON',
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]
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parallel = 1
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runtest = 'test'
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sanity_check_paths = {
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'files': ['bin/xc-info', 'bin/xc-threshold'] +
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['lib/libxc%s.%s' % (x, y) for x in ['', 'f03', 'f90'] for y in ['a', SHLIB_EXT]],
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'dirs': ['include', 'lib/pkgconfig', 'share/cmake/Libxc'],
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}
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moduleclass = 'chem'
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