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f2af562304
new file: h/HDF5/HDF5-1.12.1-NVHPC-21.9.eb new file: l/libxc/libxc-6.0.0-NVHPC-21.9.eb modified: q/QuantumESPRESSO/QuantumESPRESSO-7.1-NVHPC-21.9.eb
49 lines
1.5 KiB
Plaintext
49 lines
1.5 KiB
Plaintext
# IT4Innovations 2022
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# JK
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easyblock = 'CMakeMake'
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name = 'libxc'
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version = '6.0.0'
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homepage = 'https://www.tddft.org/programs/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': 'NVHPC', 'version': '21.9'}
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source_urls = ['https://www.tddft.org/programs/libxc/down.php?file=%(version)s/']
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sources = [SOURCE_TAR_GZ]
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checksums = ['c2ca205a762200dfba2e6c9e8ca2061aaddc6b7cf42048859fe717a7aa07de7c']
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builddependencies = [
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('CMake', '3.20.1', '', ('GCCcore', '10.2.0')),
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('Perl', '5.32.0', '', ('GCCcore', '10.2.0')),
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]
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separate_build_dir = True
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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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# make sure that built libraries (libxc*.so*) in build directory are picked when running tests
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# this is required when RPATH linking is used
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pretestopts = "export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj:$LD_LIBRARY_PATH && "
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runtest = 'test'
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sanity_check_paths = {
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'files': ['bin/xc-info'] +
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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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