[ScaFaCoS] [package list]

ScaFaCoS/1.0.4-cpeGNU-26.03-forLAMMPS (ScaFaCoS-1.0.4-cpeGNU-26.03-forLAMMPS.eb)

Install with the EasyBuild-user module:

eb ScaFaCoS-1.0.4-cpeGNU-26.03-forLAMMPS.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider ScaFaCoS/1.0.4-cpeGNU-26.03-forLAMMPS.

EasyConfig:

# First version adapted from ScaFaCoS-1.0.4-foss-2025b.eb by Kurt Lust for LUMI.
#
# This version of ScaFaCoS is configured to the needs of LAMMPS.
#
#DOC This is not a complete installation of ScaFaCoS, but one configured for use in the
#DOC LAMMPS SCAFACOS module.
#
easyblock = 'ConfigureMake'

local_ScaFaCoS_version =     '1.0.4'         # https://github.com/scafacos/scafacos/releases

local_GMP_version =          '6.3.0'         # https://ftp.gnu.org/gnu/gmp/
local_GSL_version =          '2.8'           # https://ftp.gnu.org/gnu/gsl/

name =           'ScaFaCoS'
version =        local_ScaFaCoS_version
version_suffix = '-forLAMMPS'

homepage = 'http://www.scafacos.de/'

whatis = [
    'Description: ScaFaCoS is a library of scalable fast coulomb solvers.'
]
description = """
ScaFaCoS is a parallel library for solving the Coulomb problem. It
provides various state-of-the-art methods with a common interface.
"""

toolchain = {'name': 'cpeGNU', 'version': '26.03'}
toolchain_opts = {
    'usempi':           True,
    'openmp':           True,
    'gfortran9-compat': True,  # Adds -fallow-argument-mismatch to FCFLAGS
    'extra_cflags':     '-Wno-implicit-function-declaration'
}

source_urls = ['https://github.com/%(namelower)s/%(namelower)s/releases/download/v%(version)s']
sources =     [SOURCELOWER_TAR_GZ]
checksums = [
    '6634c4202e825e771d1dd75bbe9cac5cee41136c87653fde98fbd634681c1be6',  # scafacos-1.0.4.tar.gz
]

build_deps = [
    ('buildtools',          '%(toolchain_version)s', '', True),
    ('craype-accel-none',   EXTERNAL_MODULE),
]

deps = [
    # Cray deps
    ('cray-fftw', EXTERNAL_MODULE),
    # Central stack deps
    ('GMP',       local_GMP_version),
    ('GSL',       local_GSL_version, '-OpenMP'), # Want the same version as in LAMMPS, were this will be used.
]

pre_configure_opts = 'unset F77 && '

configure_opts = ' '.join([
    '--enable-shared',
    '--enable-static',
    '--disable-doc',
    '--without-internal-fftw',
    '--with-fftw3-includedir=$FFTW_INC',
    '--with-fftw3-libdir=$FFTW_DIR',
    '--enable-fcs-solvers=direct,ewald,fmm,p3m', # Only include the solvers upported for LAMMPS (for p2nfft we need an additonal dependency)
])

post_install_cmds = [
    'mkdir -p %(installdir)s/share/licenses/%(name)s',
    'cp COPYING.GPL COPYING.LGPL README %(installdir)s/share/licenses/%(name)s',   
]

sanity_check_paths = {
    'files': ['lib/libfcs_common.a', f'lib/libfcs_common.{SHLIB_EXT}', 
              'include/fcs.h', 'include/fcs_module.mod'],
    'dirs':  [],
}

sanity_check_cmds = [
    'pkg-config --validate scafacos',
    f'pkg-config --exact-version={version} scafacos',
]

env_mod_category = 'math'

[ScaFaCoS] [package list]