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spglib/2.7.0-cpeGNU-26.03-OpenMP (spglib-2.7.0-cpeGNU-26.03-OpenMP.eb)

Install with the EasyBuild-user module:

eb spglib-2.7.0-cpeGNU-26.03-OpenMP.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider spglib/2.7.0-cpeGNU-26.03-OpenMP.

EasyConfig:

# contributed by Anton Kozhevnikov and Simon Pintarelli (CSCS)
# Modified for LUMI by Peter Larsson
# Bump to the latest version and CPE version by Radim Janalik (CSCS)

easyblock = 'CMakeMake'

local_spglib_version =       '2.7.0'         # https://github.com/spglib/spglib/tags

name =           'spglib'
version =        local_spglib_version
version_suffix = '-OpenMP'

homepage = 'https://spglib.github.io/spglib/'

whatis = [
    'Description: Spglib is a library for finding and handling crystal symmetries written in C'
]

description = """
Spglib is a library for finding and handling crystal symmetries written in C.
"""

doc_urls = [
    'C-API: https://spglib.github.io/spglib/api.html',
]

toolchain = {'name': 'cpeGNU', 'version': '26.03'}
toolchain_opts = {'openmp': True, 'usempi': False}

source_urls = ['https://github.com/spglib/%(name)s/archive/']
sources =     ['v%(version)s.tar.gz']
checksums =   ['b22fc9abae9716c574fbc6d55cfc53ed654a714fccc5657a26ff5d18114bd8bd'] 

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

post_install_cmds = [
    'cd %(installdir)s/include && mkdir spglib && ln -s ../spglib.h spglib/',
    'mkdir -p %(installdir)s/share/licenses/%(name)s',
    'cd ../%(namelower)s-%(version)s && cp CITATION.cff COPYING ChangeLog.md Contributing.md README.md %(installdir)s/share/licenses/%(name)s',   
]

pre_configure_opts = 'module unload rocm && '
pre_install_opts = pre_test_opts = pre_build_opts = pre_configure_opts

local_common_configure_opts = ' '.join([
    '-DSPGLIB_USE_OMP=ON',
    '-DSPGLIB_WITH_Fortran=ON',
    '-DSPGLIB_WITH_TESTS=OFF'
])
configure_opts = [
    local_common_configure_opts + ' -DSPGLIB_SHARED_LIBS=ON',
    local_common_configure_opts + ' -DSPGLIB_SHARED_LIBS=OFF',
]

sanity_check_paths = {
    'files': ['include/spglib.h', 'lib/libsymspg.a', f'lib/libsymspg.{SHLIB_EXT}'],
    'dirs':  [],
}

env_mod_category = 'chem'

[spglib] [package list]