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{2023.06}[foss/2023a] LAMMPS 2Aug2023 #472

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merged 4 commits into from
Feb 15, 2024
Merged

{2023.06}[foss/2023a] LAMMPS 2Aug2023 #472

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3336f29
{2023.06}[foss/2023a] LAMMPS 2Aug2023
Feb 12, 2024
2bb6fcd
Merge branch '2023.06-software.eessi.io' into add_lammps_2023a
ocaisa Feb 14, 2024
8151ef1
add parse hook for LAMMPS CI + remove pre_configure_hook_LAMMPS_aarch…
Feb 15, 2024
7b8890b
Merge branch 'add_lammps_2023a' of github.com:laraPPr/software-layer …
Feb 15, 2024
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6 changes: 6 additions & 0 deletions easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.0-2023a.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -18,3 +18,9 @@ easyconfigs:
- snakemake-8.4.2-foss-2023a.eb:
options:
from-pr: 19646
- LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb:
# see https://github.com/easybuilders/easybuild-easyconfigs/pull/19471
# see https://github.com/easybuilders/easybuild-easyblocks/pull/3036
options:
from-pr: 19471
include-easyblocks-from-pr: 3036
33 changes: 14 additions & 19 deletions eb_hooks.py
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Original file line number Diff line number Diff line change
Expand Up @@ -246,6 +246,19 @@ def parse_hook_ucx_eprefix(ec, eprefix):
raise EasyBuildError("UCX-specific hook triggered for non-UCX easyconfig?!")


def parse_hook_lammps_remove_deps_for_CI_aarch64(ec, *args, **kwargs):
"""
Remove x86_64 specific dependencies for the CI to pass on aarch64
"""
if ec.name == 'LAMMPS':
if ec.version == '2Aug2023_update2':
if os.getenv('EESSI_CPU_FAMILY') == 'aarch64':
ec['dependencies'].remove(('ScaFaCoS', '1.0.4'))
ec['dependencies'].remove(('tbb', '2021.11.0'))
else:
raise EasyBuildError("LAMMPS-specific hook triggered for non-LAMMPS easyconfig?!")


def pre_configure_hook(self, *args, **kwargs):
"""Main pre-configure hook: trigger custom functions based on software name."""
if self.name in PRE_CONFIGURE_HOOKS:
Expand Down Expand Up @@ -318,24 +331,6 @@ def pre_configure_hook_wrf_aarch64(self, *args, **kwargs):
raise EasyBuildError("WRF-specific hook triggered for non-WRF easyconfig?!")


def pre_configure_hook_LAMMPS_aarch64(self, *args, **kwargs):
"""
pre-configure hook for LAMMPS:
- set kokkos_arch on Aarch64
"""

cpu_target = get_eessi_envvar('EESSI_SOFTWARE_SUBDIR')
if self.name == 'LAMMPS':
if self.version == '23Jun2022':
if get_cpu_architecture() == AARCH64:
if cpu_target == CPU_TARGET_AARCH64_GENERIC:
self.cfg['kokkos_arch'] = 'ARM80'
else:
self.cfg['kokkos_arch'] = 'ARM81'
else:
raise EasyBuildError("LAMMPS-specific hook triggered for non-LAMMPS easyconfig?!")


def pre_configure_hook_atspi2core_filter_ld_library_path(self, *args, **kwargs):
"""
pre-configure hook for at-spi2-core:
Expand Down Expand Up @@ -586,6 +581,7 @@ def inject_gpu_property(ec):
'pybind11': parse_hook_pybind11_replace_catch2,
'Qt5': parse_hook_qt5_check_qtwebengine_disable,
'UCX': parse_hook_ucx_eprefix,
'LAMMPS': parse_hook_lammps_remove_deps_for_CI_aarch64,
}

POST_PREPARE_HOOKS = {
Expand All @@ -597,7 +593,6 @@ def inject_gpu_property(ec):
'MetaBAT': pre_configure_hook_metabat_filtered_zlib_dep,
'OpenBLAS': pre_configure_hook_openblas_optarch_generic,
'WRF': pre_configure_hook_wrf_aarch64,
'LAMMPS': pre_configure_hook_LAMMPS_aarch64,
'at-spi2-core': pre_configure_hook_atspi2core_filter_ld_library_path,
}

Expand Down