[DBCSR] [package list]

DBCSR/2.10.0-cpeGNU-26.03-OpenMP-MPI (DBCSR-2.10.0-cpeGNU-26.03-OpenMP-MPI.eb)

Install with the EasyBuild-user module:

eb DBCSR-2.10.0-cpeGNU-26.03-OpenMP-MPI.eb -r

To access module help after installation and get reminded for which stacks and partitions the module is installed, use module spider DBCSR/2.10.0-cpeGNU-26.03-OpenMP-MPI.

EasyConfig:

easyblock = 'CMakeMake'

local_DBCSR_version =        '2.10.0'        # https://github.com/cp2k/dbcsr/releases

local_libxsmm2_version =     '2.0.0'         # https://github.com/libxsmm/libxsmm/releases
local_libxs_version =        '1.0.0'         # https://github.com/hfp/libxs/releases

name =           'DBCSR'
version =        local_DBCSR_version
version_suffix = '-OpenMP-MPI'

homepage = 'https://cp2k.github.io/dbcsr/develop/'

whatis = [
    'Description: DBCSR is a library for sparse matrix-matrix multiplication with optional GPU acceleration.'
]

description = """
DBCSR stands for Distributed Blocked Compressed Sparse Row. DBCSR is a library designed to
efficiently perform sparse matrix-matrix multiplication, among other operations.
"""

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

# https://github.com/cp2k/dbcsr/releases/download/v2.10.0/dbcsr-2.10.0.tar.gz
source_urls = ['https://github.com/cp2k/dbcsr/releases/download/v%(version)s/']
sources =     [SOURCELOWER_TAR_GZ]
checksums =   ['3d897220fbb4498215331efad6905eb7744881b4cf04eb5c5fb4db7c48a56ef9']

build_deps = [
    ('buildtools', '%(toolchain_version)s', '', SYSTEM),
]

deps = [
    ('libxsmm', local_libxsmm2_version),
    ('libxs',   local_libxs_version),#    ('Python', '3.9.6'),
]

configure_opts = ' '.join([
    '-DUSE_OPENMP=ON',
    '-DUSE_MPI=ON -DUSE_MPI_F08=ON',
    '-DBUILD_TESTING=NO',
    '-DCMAKE_VERBOSE_MAKEFILE=ON',
    '-DCMAKE_POSITION_INDEPENDENT_CODE=ON',
    '-DWITH_EXAMPLES=NO',
    '-DUSE_LIBXS=ON',
    '-DUSE_LIBXSMM=ON'
])

post_install_cmds = [
    'mkdir -p %(installdir)s/share/licenses/%(name)s',
    'cd ../%(namelower)s-%(version)s && cp AUTHORS LICENSE README.md %(installdir)s/share/licenses/%(name)s',   
]

sanity_check_paths = {
    'files': ['include/dbcsr_tensor_api.mod', 'include/dbcsr.h', 'lib/libdbcsr.a'],
    'dirs':  ['lib/cmake/dbcsr'],
}

env_mod_category = 'chem'

[DBCSR] [package list]