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ec79b73c4a
modified: h/HDF5/HDF5-1.10.6-intel-2020b-parallel.eb new file: l/libcint/libcint-5.5.0-gfbf-2023b.eb new file: l/libxc/libxc-4.3.4-foss-2023b.eb modified: l/libxc/libxc-4.3.4-intel-2020b.eb modified: n/netCDF-Fortran/netCDF-Fortran-4.5.3-intel-2020b.eb modified: n/netCDF/netCDF-4.7.4-intel-2020b.eb modified: o/Octopus/Octopus-11.3-intel-2020b-mpi.eb new file: o/OpenMPI/OpenMPI-4.1.6-GCC-12.2.0-CUDA-12.4.0.eb
57 lines
1.7 KiB
Plaintext
57 lines
1.7 KiB
Plaintext
# IT4Innovations
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# LK 2021
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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': '2020b'}
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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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checksums = [
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'a8ee37ddc5079339854bd313272856c9d41a27802472ee9ae44b58ee9a298337',
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'60e479b0c56df11c6cfdff8bdf4964bc2c7b36d19740b6b2a468b4f3c55af9cc'
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]
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patches = [
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#'libxc-%(version)s_rename-F03.patch',
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'libxc-%(version)s.patch'
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]
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builddependencies = [
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('CMake', '3.18.4'),
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('Perl', '5.32.0'),
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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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