[Yambo] [package list]

Yambo/5.2.3-cpeGNU-24.03 (Yambo-5.2.3-cpeGNU-24.03.eb)

Install with the EasyBuild-user module:

eb Yambo-5.2.3-cpeGNU-24.03.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider Yambo/5.2.3-cpeGNU-24.03.

EasyConfig:

easyblock = 'ConfigureMake'

local_libxc_version = '6.2.2'
local_PETSc_version = '3.21.5'

name = 'Yambo'
version = '5.2.3'

homepage = 'http://www.yambo-code.org'

whatis = ['Description: Yambo, "Yet Another Many-Body cOde"']

description = """
YAMBO is an open-source code released within the GPL licence implementing
first-principles methods based on Green's function theory to describe
excited-state properties of realistic materials.These methods include the GW
approximation, the Bethe-Salpeter equation (BSE), electron-phonon interaction
and non-equilibrium Green's function theory (NEGF).

YAMBO relies on previously computed ground-state properties and for this reason
it is interfaced with other density functional theory (DFT) codes.
"""

toolchain = {'name': 'cpeGNU', 'version': '24.03'}
toolchainopts = {'openmp': True, 'usempi': True, 'gfortran9-compat': True}

source_urls = ['https://github.com/yambo-code/yambo/archive/refs/tags/']
sources = ['%(version)s.tar.gz']
checksums = ['a6168d1fa820af857ac51217bd6ad26dda4cc89c07e035bd7dc230038ae1ab9c']

builddependencies = [
    ('buildtools', '%(toolchain_version)s', '', True),
]

dependencies = [
    ('cray-libsci',              EXTERNAL_MODULE),
    ('cray-fftw',                EXTERNAL_MODULE),
    ('cray-hdf5-parallel',       EXTERNAL_MODULE),
    ('cray-netcdf-hdf5parallel', EXTERNAL_MODULE),
    ('libxc',                    local_libxc_version),
    ('PETSc',                    local_PETSc_version),
]

preconfigopts = ' && '.join([
    'sed -i "s/-ansi/-traditional/" configure',
    'sed -i "s/\*ftn\* |//" configure',
    'rm -rf %(installdir)s/*',
    'export CPP="cpp -P"',
    'export FPP="cpp -P -traditional"',
]) + ' && '

configopts = ' '.join([
    '--enable-hdf5-par-io',
    '--enable-msgs-comps',
    '--enable-open-mp',
    '--enable-mpi',
    '--with-blas-libs="-L$CRAY_LIBSCI_PREFIX/lib -lsci_gnu_mp"',
    '--with-lapack-libs="-L$CRAY_LIBSCI_PREFIX/lib -lsci_gnu_mp"',
    '--with-blacs-libs="-L$CRAY_LIBSCI_PREFIX/lib -lsci_gnu_mp"',
    '--enable-par-linalg',
    '--with-scalapack-libs="-L$CRAY_LIBSCI_PREFIX/lib -lsci_gnu_mpi_mp"',
    '--with-fft-path="$FFTW_ROOT"',
    '--with-fft-libs="-L$EBROOTFFTW/lib -lfftw3_mpi -lfftw3_omp"',
    '--with-fft-libdir="$EBROOTFFTW/lib"',
    '--with-fft-includedir="$EBROOTFFTW/include"',
    '--with-netcdf-path="$EBROOTNETCDF"',
    '--with-netcdff-path="$EBROOTNETCDFMINFORTRAN"',
    '--with-hdf5-path="$EBROOTHDF5"',
    '--with-libxc-path="$EBROOTLIBXC"',
    '--with-libxc-libs="-L$EBROOTLIBXC/lib64 -lxcf90 -lxcf03 -lxc"',
    '--with-libxc-libdir="$EBROOTLIBXC/lib64"',
    '--with-libxc-includedir="$EBROOTLIBXC/include"',
    '--with-petsc-path="$EBROOTPETSC"',
])

prebuildopts = 'unset LIBS && '

buildopts = 'all'

skipsteps = ['install']

keeppreviousinstall = True

sanity_check_paths = {
    'files': ['bin/yambo'],
    'dirs': ['bin']
}

moduleclass = 'phys'

[Yambo] [package list]