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73860e9992
modified: o/OpenMPI/OpenMPI-4.1.4-NVHPC-22.7-CUDA-11.7.0.eb new file: o/OpenMPI/OpenMPI-4.1.4-NVHPC-22.7-CUDA-11.7.0.eb.1 new file: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-thermo_pw-GPU.eb new file: q/QuantumESPRESSO/QuantumESPRESSO-7.1-intel-2022a-thermo_pw.eb modified: w/WIEN2k/WIEN2k-23.2-intel-2022a.eb
49 lines
1.4 KiB
Plaintext
49 lines
1.4 KiB
Plaintext
# IT4Innovations
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# lk 2023
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easyblock = 'CMakeMake'
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name = 'libxc'
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version = '5.1.2'
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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': 'intel', 'version': '2022a'}
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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 = ['180d52b5552921d1fac8a10869dd30708c0fb41dc202a3bbee0e36f43872718a']
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builddependencies = [
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('CMake', '3.23.1'),
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('Perl', '5.34.1'),
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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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