[Elk] [package list]

Elk/8.4.30-cpeGNU-22.08 (Elk-8.4.30-cpeGNU-22.08.eb)

Install with the EasyBuild-user module:

eb Elk-8.4.30-cpeGNU-22.08.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider Elk/8.4.30-cpeGNU-22.08.

EasyConfig:

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

name = 'Elk'
version = '8.4.30'

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': '22.08'}
toolchainopts = {'openmp': True, 'usempi': True}

source_urls = ['https://sourceforge.net/projects/%(namelower)s/files/']
sources =     [SOURCELOWER_TGZ]
checksums =   ['ed7df93cd2e5c4345f86eef0612ef4fb47d2989d78015410351612fee9130f1f']

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

builddependencies = [ # Create a reproducible build environment.
    ('buildtools', '%(toolchain_version)s', '', True),
]

dependencies = [
     ('cray-libsci/22.08.1.1', EXTERNAL_MODULE),
     ('cray-fftw/3.3.10.1',    EXTERNAL_MODULE),
]

files_to_copy = [
    (['./src/elk'], './bin/'),
    (['./src/eos/eos'], './bin/'),
    (['./src/spacegroup/spacegroup'], './bin/'),
    (['utilities/blocks2columns/blocks2columns.py', 'utilities/elk-bands/elk-bands', 'utilities/elk-optics/elk-optics.py',
      'utilities/wien2k-elk/se.pl'], 'bin'),
    (['./species'], '.'),
]

# Correct permissions
postinstallcmds = [
    'cd %(installdir)s/bin ; chmod a+x blocks2columns.py elk-optics.py'    
]

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

maxparallel = 1

moduleclass = 'phys'

[Elk] [package list]