[Elk] [package list]

Elk/8.4.6-cpeGNU-21.12 (Elk-8.4.6-cpeGNU-21.12.eb)

This software is archived in the LUMI-EasyBuild-contrib GitHub repository as easybuild/easyconfigs/__archive__/e/Elk/Elk-8.4.6-cpeGNU-21.12.eb. The corresponding module would be Elk/8.4.6-cpeGNU-21.12.

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

name = 'Elk'
version = '8.4.6'

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

whatis = [
    'Description: 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': '21.12'}
toolchainopts = {'openmp': True, 'usempi': True}

source_urls = ['https://sourceforge.net/projects/%(namelower)s/files/']
sources = [SOURCELOWER_TGZ]

patches = [
    ('%(name)s-%(version)s-make.inc','%(builddir)s/%(namelower)s-%(version)s/make.inc')
]

dependencies = [
     ('cray-libsci/21.08.1.2', EXTERNAL_MODULE),
     ('cray-fftw/3.3.8.12', EXTERNAL_MODULE),
]

files_to_copy = [
    (['./src/elk'], './bin/'),
    (['./src/eos/eos'], './bin/'),
    (['./src/spacegroup/spacegroup'], './bin/'),
    (['./species'], '.'),
]

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

maxparallel = 1

moduleclass = 'phys'

[Elk] [package list]