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add hook for building GROMACS on NVIDIA Grace CPUs with hwloc support #225

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add hook for building GROMACS on NVIDIA Grace CPUs with hwloc support #225

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5e25d1b
add hook for building GROMACS on NVIDIA Grace CPUs with hwloc support
bedroge May 8, 2026
ce6b77d
add easystack
bedroge May 8, 2026
e7484c8
use pre-test hook instead of pre-prepare hook for GROMACS
bedroge May 8, 2026
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8 changes: 8 additions & 0 deletions easystacks/software.eessi.io/2025.06/eessi-2025.06-eb-5.3.0.yml
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Original file line number Diff line number Diff line change
@@ -0,0 +1,8 @@
easyconfigs:
- GROMACS-2026.2-foss-2025b.eb:
options:
# see https://github.com/easybuilders/easybuild-easyconfigs/pull/25879
from-commit: 9320dfe8ae6f45d37edd0ef52be37e7d3668d298
# see https://github.com/easybuilders/easybuild-easyblocks/pull/3531
include-easyblocks-from-commit: cfb6f93bfae8bef5d8996ae6696defcafbf0d4ad

14 changes: 14 additions & 0 deletions eb_hooks.py
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Expand Up @@ -1503,6 +1503,19 @@ def pre_test_hook_exclude_failing_test_Highway(self, *args, **kwargs):
self.cfg['runtest'] += ' ARGS="-E TestAllSumOfLanes"'


def pre_test_hook_gromacs(self, *args, **kwargs):
"""
Solve GROMACS build issue on NVIDIA Grace CPUs when hwloc support is enabled.
"""
cpu_target = get_eessi_envvar('EESSI_SOFTWARE_SUBDIR')
if self.name == 'GROMACS':
if self.version < '2026.3' and cpu_target == CPU_TARGET_NVIDIA_GRACE:
self.cfg['pretestopts'] = 'export HWLOC_KEEP_NVIDIA_GPU_NUMA_NODES=0 && '
# os.environ['HWLOC_KEEP_NVIDIA_GPU_NUMA_NODES'] = '0'
else:
raise EasyBuildError("GROMACS-specific hook triggered for non-GROMACS easyconfig?!")


def pre_test_hook_ignore_failing_tests_ESPResSo(self, *args, **kwargs):
"""
Pre-test hook for ESPResSo: skip failing tests, tests frequently timeout due to known bugs in ESPResSo v4.2.1
Expand Down Expand Up @@ -2079,6 +2092,7 @@ def post_easyblock_hook(self, *args, **kwargs):
PRE_TEST_HOOKS = {
'ESPResSo': pre_test_hook_ignore_failing_tests_ESPResSo,
'FFTW.MPI': pre_test_hook_ignore_failing_tests_FFTWMPI,
'GROMACS': pre_test_hook_gromacs,
'Highway': pre_test_hook_exclude_failing_test_Highway,
'LAMMPS': pre_test_hook_lammps_ignore_failure_arm_generic,
'SciPy-bundle': pre_test_hook_ignore_failing_tests_SciPybundle,
Expand Down
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