[ABINIT] [package list]

ABINIT/10.6.3-cpeGNU-25.03 (ABINIT-10.6.3-cpeGNU-25.03.eb)

Install with the EasyBuild-user module:

eb ABINIT-10.6.3-cpeGNU-25.03.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider ABINIT/10.6.3-cpeGNU-25.03.

EasyConfig:

# Based on work of Matthias Kraushaar (CSCS)
# Adapted for LUMI by Hsiao-Yi Tsai
easyblock = 'ConfigureMake'

name = 'ABINIT'
version = '10.6.3'

homepage = 'https://www.abinit.org/'

whatis = [
    "Description: ABINIT is a software suite to calculate the optical, "
    "mechanical, vibrational, and other observable properties of materials"
]

description = """
ABINIT is a software suite to calculate the optical, mechanical, vibrational,
and other observable properties of materials. Starting from the quantum
equations of density functional theory, you can build up to advanced
applications with perturbation theories based on DFT, and many-body Green's
functions (GW and DMFT).

ABINIT can calculate molecules, nanostructures and solids with any chemical
composition, and comes with several complete and robust tables of atomic
potentials.

This module provides an pure MPI executable. It includes support for netCDF,
HDF5, LibXC functionals.
"""

docurls = [
    'Documentation: https://docs.abinit.org/',
    'Tutorials:  https://docs.abinit.org/tutorial/'
]

software_license_urls = ['https://docs.abinit.org/about/license/']

toolchain = {'name': 'cpeGNU', 'version': '25.03'}
toolchainopts = {'usempi': True, 'openmp': True, 'pic': True}

source_urls = ['https://forge.abinit.org/']
sources = [SOURCELOWER_TAR_GZ]
checksums = [
    'aceefc4289873097bb6b9dc4ec05efd897b9c052eb860746f6d778f4cd14317d'
]

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

# comment FFTW3_THREADS in config.h to avoid linking with fftw threads library
prebuildopts = 'sed -i "s/#define HAVE_FFTW3_THREADS 1/\\/\\* #undef HAVE_FFTW3_THREADS \\*\\//g" config.h && '

dependencies = [
    ('libxc',                    "7.0.0", "-KXC"),
    ('ELPA',                     "2025.06.001", "-CPU"),
    ('cray-python',              EXTERNAL_MODULE),
    ('cray-libsci',              EXTERNAL_MODULE),
    ('cray-fftw',                EXTERNAL_MODULE),
    ('cray-hdf5-parallel',       EXTERNAL_MODULE),
    ('cray-netcdf-hdf5parallel', EXTERNAL_MODULE),
]

configopts =  ' --with-mpi=yes'
configopts += ' --enable-mpi-io=yes'
configopts += ' --enable-mpi-inplace=yes'
# configopts += ' --enable-gw-dpc=yes'  # uncomment if you want higher precision in GW but it will require more memory
configopts += ' --enable-openmp=yes'
configopts += ' --with-fft-flavor=fftw3'
configopts += ' --with-optim-flavor=standard'
configopts += ' --with-linalg-flavor=netlib+elpa'
configopts += ' --with-libxc=${EBROOTLIBXC}'
configopts += ' --with-elpa=${EBROOTELPA}'
configopts += ' CC=cc CXX=CC FC=ftn'
configopts += ' FCLIBS=" "'
configopts += ' LINALG_LIBS="-lsci_gnu -lsci_gnu_mpi"'
configopts += ' FCFLAGS="-ffree-line-length-none -fallow-argument-mismatch ${FCFLAGS}"'
configopts += ' FFTW3_LIBS="-L${FFTW_ROOT}/lib -lfftw3 -lfftw3f"'

pretestopts = 'ulimit -s unlimited && export OMP_NUM_THREADS=1 && '
runtest =     'check && make test_v1'

sanity_check_paths = {
    'files': ['bin/%s' % x for x in ['abinit', 'aim', 'atdep', 'conducti', 'dummy_tests', 'fold2Bloch', 'lapackprof', 'macroave', 'mrgdv', 'mrgscr', 'optic', 'vdw_kernelgen', 'abitk', 'anaddb', 'band2eps', 'cut3d', 'fftprof', 'ioprof', 'lruj', 'mrgddb', 'mrggkk', 'multibinit', 'testtransposer']],
    'dirs': ['lib/pkgconfig'],
}

moduleclass = 'chem'

[ABINIT] [package list]