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Elk/11.0.2-cpeGNU-26.03 (Elk-11.0.2-cpeGNU-26.03.eb)

Install with the EasyBuild-user module:

eb Elk-11.0.2-cpeGNU-26.03.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider Elk/11.0.2-cpeGNU-26.03.

EasyConfig:

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

name =    'Elk'
version = '11.0.2'

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': '26.03'}
toolchain_opts = {'openmp': True, 'usempi': True}

max_parallel=1

source_urls = ['https://sourceforge.net/projects/%(namelower)s/files/']
sources =     [SOURCELOWER_TGZ]
checksums =   ['dbb1f94bc14fd3247080ac3e56ee28d5d8f65ef364bdd4bef2e0d63b8d81fa56'] #elk-11.0.2.tgz

build_deps = [ # Create a reproducible build environment.
    ('buildtools',        '%(toolchain_version)s', '',     SYSTEM), # For CMake among others.
    ('craype-accel-none', EXTERNAL_MODULE),
     ('libxc',            '7.0.0',                 '-FHC'),         # We simply copy the static libraries.
     ('Wannier90',        '3.1.0'),                                 # We simply copy the static libraries.
]

deps = [
     ('cray-libsci', EXTERNAL_MODULE),
     ('cray-fftw',   EXTERNAL_MODULE),
]

# Creating the make.inc file
pre_build_opts  = 'echo "MAKE = make" > make.inc && '
pre_build_opts += 'echo "AR = ar" >> make.inc && '
pre_build_opts += 'echo "SRC_MKL = mkl_stub.f90" >> make.inc && '
pre_build_opts += 'echo "SRC_OBLAS = oblas_stub.f90" >> make.inc && '
pre_build_opts += 'echo "SRC_BLIS = blis_stub.f90" >> make.inc && '
pre_build_opts += 'echo "SRC_FFT = zfftifc_fftw.f90 cfftifc_fftw.f90" >> make.inc && '
pre_build_opts += 'echo "LIB_LIBXC = libxcf03.a libxc.a" >> make.inc && '
pre_build_opts += 'echo "SRC_LIBXC = libxcf03.f90 libxcifc.f90" >> make.inc && '
pre_build_opts += 'echo "LIB_W90 = libwannier.a" >> make.inc && '
pre_build_opts += 'echo "F90 = ftn" >> make.inc && '
pre_build_opts += '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
pre_build_opts += 'cp $EBROOTLIBXC/lib/libxc.a src/ && '
pre_build_opts += 'cp $EBROOTLIBXC/lib/libxcf03.a src/ && '
pre_build_opts += 'cp $EBROOTWANNIER90//lib/libwannier.a src/ && '

files_to_copy = [
    (['./make.inc'], '.'),
    (['./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'],
}

env_mod_category = 'phys'

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