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ff55967438
new file: l/libxc/libxc-6.1.0-intel-compilers-2022.2.1-nofhc.eb new file: l/libxc/libxc-7.0.0-intel-compilers-2022.2.1-nofhc.eb new file: s/s3cmd/s3cmd-2.4.0-GCCcore-14.2.0-Python-3.11.1.eb new file: v/VASP/VASP-6.4.2-intel-2022b-libxc-6.1.0.eb new file: v/VASP/VASP-6.4.2-intel-2022b-libxc-7.0.0.eb new file: v/VASP/VASP-6.4.3-intel-2022b-libxc-6.1.0.eb new file: v/VASP/VASP-6.4.3-intel-2022b-libxc-7.0.0.eb
63 lines
2.1 KiB
Plaintext
63 lines
2.1 KiB
Plaintext
# IT4Innovations
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# PH 2025
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easyblock = 'CMakeMake'
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name = 'libxc'
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version = '6.1.0'
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versionsuffix = '-nofhc'
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homepage = 'https://libxc.gitlab.io'
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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-compilers', 'version': '2022.2.1'}
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import os
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if os.environ.get("CLUSTERNAME") in ["KAROLINA"]:
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toolchainopts = {'opt': True, 'optarch': 'march=core-avx2'}
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else:
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toolchainopts = {'opt': True}
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source_urls = ['https://gitlab.com/libxc/libxc/-/archive/%(version)s/']
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sources = [SOURCE_TAR_GZ]
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checksums = [('9baf23501dca21b05fa22d8e2ffeb56f294abe19ba12584cb3f9b421ae719c5f',
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'a3aa16915942543031a5d9c4a92c439ce54249bdcda8c91c4e69e65329dc9a54')]
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builddependencies = [
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('CMake', '3.24.3'),
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('Perl', '5.36.0'),
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]
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local_common_configopts = "-DENABLE_FORTRAN=ON -DENABLE_XHOST=OFF "
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# don't disable building of third and fourth derivates, since it's required by some software that depends on libxc
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# (like ABINIT, which requires "3rd derivatives of energy")
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# see also https://github.com/pyscf/pyscf/issues/1103
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local_common_configopts += "-DDISABLE_KXC=OFF -DDISABLE_LXC=OFF"
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# Disable fhc, this needs to support codes (like VASP) relying on the projector augmented wave (PAW) approach
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local_common_configopts += ' -DDISABLE_FHC=ON'
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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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# 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', 'lib/cmake/Libxc'],
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}
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sanity_check_commands = ['xc-info 1']
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moduleclass = 'chem'
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