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49 lines
1.4 KiB
Plaintext
49 lines
1.4 KiB
Plaintext
easyblock = 'MakeCp'
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name = 'FLEUR'
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version = '0.26e'
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homepage = 'http://www.flapw.de/'
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description = """FLEUR is a feature-full, freely available FLAPW (full potential linearized augmented planewave) code,
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based on density-functional theory."""
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toolchain = {'name': 'intel', 'version': '2016a'}
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toolchainopts = {'usempi': True, 'r8': True}
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# dowload requires registration, see
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# http://www.flapw.de/pm/index.php?n=FLEUR.Downloads
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sources = ['v%s.tgz' % version.split('.')[1]]
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builddependencies = [('imake', '1.0.7')]
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dependencies = [
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('zlib', '1.2.8'),
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('Szip', '2.1'),
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('HDF5', '1.8.16'),
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# ('Wannier90', '2.0.1'), # only needed if '#define wann' is added to Imakefile
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]
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# define hardware platform to be 'parallel intel compiler, 64 bit, use
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# scalapack')
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prebuildopts = "sed -i 's/^#define jureca/#define linux_evp_64/g' Imakefile && "
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# don't specialize for systems with structural symmetry
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prebuildopts += "sed -i 's/^#define inversion//g' Imakefile && "
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# no need to jump through hoops to make compilation work with older
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# Fortran compilers
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prebuildopts += "sed -i 's/^#define f_90//g' Imakefile && "
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prebuildopts += "imake && "
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buildopts = 'FC="$FC" FFLAGS="$FFLAGS" HDFROOT=$EBROOTHDF5 fleur.x inpgen.x'
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# parallel build tends to fail
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parallel = 1
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files_to_copy = [(['fleur.x', 'inpgen.x'], 'bin')]
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sanity_check_paths = {
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'files': ['bin/fleur.x', 'bin/inpgen.x'],
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'dirs': [],
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}
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moduleclass = 'chem'
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