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Elk/8.7.10-cpeGNU-22.12 (Elk-8.7.10-cpeGNU-22.12.eb)

This software is archived in the LUMI-EasyBuild-contrib GitHub repository as easybuild/easyconfigs/__archive__/e/Elk/Elk-8.7.10-cpeGNU-22.12.eb. The corresponding module would be Elk/8.7.10-cpeGNU-22.12.

# contributed by Johan Hellsvik (PDC) and Peter Larsson (LUMI)
easyblock = 'MakeCp'

name = 'Elk'
version = '8.7.10'

homepage = 'https://elk.sourceforge.io/'

whatis = [
    'The Elk all-electron full-potential linearised augmented-plane wave (LAPW) code with many advanced features.'
]

description = """
The Elk all-electron full-potential linearised augmented-plane wave (LAPW) code with many advanced features.
"""

toolchain = {'name': 'cpeGNU', 'version': '22.12'}
toolchainopts = {'openmp': True, 'usempi': True}

maxparallel=1

source_urls = ['https://sourceforge.net/projects/%(namelower)s/files/']
sources = [SOURCELOWER_TGZ]
checksums = ['7be293b5265fbc74f0f910b4fdcd2773f3793ed096fad4ba44d125a2315d6d98'] #elk-8.7.10.tgz

# Creating the make.inc file
prebuildopts = 'echo "MAKE = make" > make.inc && '
prebuildopts += 'echo "AR = ar" >> make.inc && '
prebuildopts += 'echo "SRC_MKL = mkl_stub.f90" >> make.inc && '
prebuildopts += 'echo "SRC_OBLAS = oblas_stub.f90" >> make.inc && '
prebuildopts += 'echo "SRC_BLIS = blis_stub.f90" >> make.inc && '
prebuildopts += 'echo "SRC_FFT = zfftifc_fftw.f90 cfftifc_fftw.f90" >> make.inc && '
prebuildopts += 'echo "LIB_LIBXC = libxcf90.so libxc.so" >> make.inc && '
prebuildopts += 'echo "SRC_LIBXC = libxcf90.f90 libxcifc.f90" >> make.inc && '
prebuildopts += 'echo "LIB_W90 = libwannier.a" >> make.inc && '
prebuildopts += 'echo "F90 = ftn" >> make.inc && '
prebuildopts += 'echo "F90_OPTS = -Ofast -march=native -mtune=native -fomit-frame-pointer -fopenmp -ffpe-summary=none -fallow-argument-mismatch" >> make.inc && '

# Copy the Libxc and Wannier90 libraries
prebuildopts += 'cp $EBROOTLIBXC/lib/libxc.so src/ && '
prebuildopts += 'cp $EBROOTLIBXC/lib/libxcf90.so src/ && '
prebuildopts += 'cp $EBROOTWANNIER90//lib/libwannier.a src/ && '

dependencies = [
     ('cray-libsci/22.12.1.1', EXTERNAL_MODULE),
     ('cray-fftw/3.3.10.3', EXTERNAL_MODULE),
     ('libxc', '6.1.0'),
     ('Wannier90', '3.1.0'),
]

files_to_copy = [
    (['./src/elk'], './bin/'),
    (['./src/eos/eos'], './bin/'),
    (['./src/spacegroup/spacegroup'], './bin/'),
    (['./species'], '.'),
    (['./examples'], '.'),
    (['./tests'], '.'),
    (['./tests-libxc'], '.'),
    (['utilities/elk-bands/elk-bands'], './bin/'),
    (['utilities/elk-optics/elk-optics.py'], './bin/'),
    (['utilities/wien2k-elk/se.pl'], './bin/'),
]

sanity_check_paths = {
    'files': ['bin/elk','bin/eos','bin/spacegroup'],
    'dirs': ['bin','species', 'examples', 'tests'],
}

moduleclass = 'phys'

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