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{2023.06}[foss/2023b] GROMACS V2024.1 #291

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merged 4 commits into from
May 2, 2024
Merged

{2023.06}[foss/2023b] GROMACS V2024.1 #291

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e574741
{2023.06}[foss/2023b] GROMACS V2024.1
Mar 25, 2024
ad9833b
removed Gromacs from eessi-2023.06-eb-4.9.0-2023b.yml
May 1, 2024
565b21d
added changes applied in EESSI
May 1, 2024
0f30581
Merge branch 'nessi.no-2023.06' of github.com:NorESSI/software-layer …
May 2, 2024
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3 changes: 3 additions & 0 deletions easystacks/pilot.nessi.no/2023.06/eessi-2023.06-eb-4.9.1-2023b.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -19,3 +19,6 @@ easyconfigs:
- EveryBeam-0.5.2-foss-2023b.eb
- DP3-6.0-foss-2023b.eb
- WSClean-3.4-foss-2023b.eb
- GROMACS-2024.1-foss-2023b.eb:
options:
from-pr: 20439
16 changes: 16 additions & 0 deletions eb_hooks.py
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Expand Up @@ -391,6 +391,21 @@ def pre_configure_hook(self, *args, **kwargs):
PRE_CONFIGURE_HOOKS[self.name](self, *args, **kwargs)


def pre_configure_hook_gromacs(self, *args, **kwargs):
"""
Pre-configure hook for GROMACS:
- avoid building with SVE instructions on Neoverse V1 as workaround for failing tests,
see https://gitlab.com/gromacs/gromacs/-/issues/5057 + https://gitlab.com/eessi/support/-/issues/47
"""
if self.name == 'GROMACS':
cpu_target = get_eessi_envvar('EESSI_SOFTWARE_SUBDIR')
if LooseVersion(self.version) <= LooseVersion('2024.1') and cpu_target == CPU_TARGET_NEOVERSE_V1:
self.cfg.update('configopts', '-DGMX_SIMD=ARM_NEON_ASIMD')
print_msg("Avoiding use of SVE instructions for GROMACS %s by using ARM_NEON_ASIMD as GMX_SIMD value", self.version)
else:
raise EasyBuildError("GROMACS-specific hook triggered for non-GROMACS easyconfig?!")


def pre_configure_hook_openblas_optarch_generic(self, *args, **kwargs):
"""
Pre-configure hook for OpenBLAS: add DYNAMIC_ARCH=1 to build/test/install options when using --optarch=GENERIC
Expand Down Expand Up @@ -724,6 +739,7 @@ def inject_gpu_property(ec):
}

PRE_CONFIGURE_HOOKS = {
'GROMACS': pre_configure_hook_gromacs,
'libfabric': pre_configure_hook_libfabric_disable_psm3_x86_64_generic,
'MetaBAT': pre_configure_hook_metabat_filtered_zlib_dep,
'OpenBLAS': pre_configure_hook_openblas_optarch_generic,
Expand Down
3 changes: 3 additions & 0 deletions eessi-2023.06-known-issues.yml
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Expand Up @@ -19,6 +19,9 @@
- FFTW.MPI-3.3.10-gompi-2023b:
- issue: https://github.com/EESSI/software-layer/issues/325
- info: "Flaky FFTW tests, random failures"
- GROMACS-2024.1-foss-2023b:
- issue: https://github.com/EESSI/software-layer/issues/557
- info: "SVE disabled due to known bug which causes test failures"
- Highway-1.0.3-GCCcore-12.2.0.eb:
- issue: https://github.com/EESSI/software-layer/issues/469
- info: "failing SVE test due to wrong expected value"
Expand Down