FLEUR-0.26e-intel-2016a.eb 1.42 KB
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easyblock = 'MakeCp'

name = 'FLEUR'
version = '0.26e'

homepage = 'http://www.flapw.de/'
description = """FLEUR is a feature-full, freely available FLAPW (full potential linearized augmented planewave) code,
 based on density-functional theory."""

toolchain = {'name': 'intel', 'version': '2016a'}
toolchainopts = {'usempi': True, 'r8': True}

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# dowload requires registration, see
# http://www.flapw.de/pm/index.php?n=FLEUR.Downloads
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sources = ['v%s.tgz' % version.split('.')[1]]

builddependencies = [('imake', '1.0.7')]

dependencies = [
    ('zlib', '1.2.8'),
    ('Szip', '2.1'),
    ('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
# scalapack')
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prebuildopts = "sed -i 's/^#define jureca/#define linux_evp_64/g' Imakefile && "
# don't specialize for systems with structural symmetry
prebuildopts += "sed -i 's/^#define inversion//g' Imakefile && "
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# no need to jump through hoops to make compilation work with older
# Fortran compilers
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prebuildopts += "sed -i 's/^#define f_90//g' Imakefile && "

prebuildopts += "imake && "
buildopts = 'FC="$FC" FFLAGS="$FFLAGS" HDFROOT=$EBROOTHDF5 fleur.x inpgen.x'

# parallel build tends to fail
parallel = 1

files_to_copy = [(['fleur.x', 'inpgen.x'], 'bin')]

sanity_check_paths = {
    'files': ['bin/fleur.x', 'bin/inpgen.x'],
    'dirs': [],
}

moduleclass = 'chem'