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{2023.06}[2023a,zen4] LAMMPS 2Aug2023 for zen4 #705

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merged 5 commits into from
Sep 18, 2024
Merged

{2023.06}[2023a,zen4] LAMMPS 2Aug2023 for zen4 #705

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b81151a
{2023.06}[2023a,zen4] LAMMPS 2Aug2023 for zen4
Sep 17, 2024
71b5c47
Merge branch '2023.06-software.eessi.io' into complete_zen4
Sep 17, 2024
0eee496
add hook for zen4 builds to set
Sep 18, 2024
eba92ca
Set correct kokkos variable
laraPPr Sep 18, 2024
54faa34
fix lammps version in hook
laraPPr Sep 18, 2024
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2 changes: 2 additions & 0 deletions easystacks/software.eessi.io/2023.06/zen4/eessi-2023.06-eb-4.9.3-2023a.yml
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Original file line number Diff line number Diff line change
@@ -0,0 +1,2 @@
easyconfigs:
- LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb
20 changes: 20 additions & 0 deletions eb_hooks.py
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Original file line number Diff line number Diff line change
Expand Up @@ -26,6 +26,8 @@
CPU_TARGET_AARCH64_GENERIC = 'aarch64/generic'
CPU_TARGET_A64FX = 'aarch64/a64fx'

CPU_TARGET_ZEN4 = 'x86_64/amd/zen4'

EESSI_RPATH_OVERRIDE_ATTR = 'orig_rpath_override_dirs'

SYSTEM = EASYCONFIG_CONSTANTS['SYSTEM'][0]
Expand Down Expand Up @@ -514,6 +516,23 @@ def pre_configure_hook_wrf_aarch64(self, *args, **kwargs):
raise EasyBuildError("WRF-specific hook triggered for non-WRF easyconfig?!")


def pre_configure_hook_LAMMPS_zen4(self, *args, **kwargs):
"""
pre-configure hook for LAMMPS:
- set kokkos_arch on x86_64/amd/zen4
"""

cpu_target = get_eessi_envvar('EESSI_SOFTWARE_SUBDIR')
if self.name == 'LAMMPS':
if self.version == '2Aug2023_update2':
if get_cpu_architecture() == X86_64:
if cpu_target == CPU_TARGET_ZEN4:
# There is no support for ZEN4 in LAMMPS yet so falling back to ZEN3
self.cfg['kokkos_arch'] = 'ZEN3'
else:
raise EasyBuildError("LAMMPS-specific hook triggered for non-LAMMPS easyconfig?!")


def pre_test_hook(self,*args, **kwargs):
"""Main pre-test hook: trigger custom functions based on software name."""
if self.name in PRE_TEST_HOOKS:
Expand Down Expand Up @@ -783,6 +802,7 @@ 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_zen4,
}

PRE_TEST_HOOKS = {
Expand Down