diff --git a/easystacks/software.eessi.io/2025.06/eessi-2025.06-eb-5.3.0.yml b/easystacks/software.eessi.io/2025.06/eessi-2025.06-eb-5.3.0.yml new file mode 100644 index 00000000..2eeddcc8 --- /dev/null +++ b/easystacks/software.eessi.io/2025.06/eessi-2025.06-eb-5.3.0.yml @@ -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 + diff --git a/eb_hooks.py b/eb_hooks.py index 0514bb18..fdcaa112 100644 --- a/eb_hooks.py +++ b/eb_hooks.py @@ -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 @@ -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,