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{2023.06}[foss/2021b] LAMMPS 23Jun2022 #360

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merged 14 commits into from
Nov 17, 2023
Merged

{2023.06}[foss/2021b] LAMMPS 23Jun2022 #360

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093c01d
{2023.06}[foss/2021b] LAMMPS 23Jun2022
Oct 10, 2023
d90db53
Merge branch '2023.06' into LAMMPS_23Jun2022
Oct 13, 2023
6b0bcb9
add TBB solution for Aarch64
Oct 13, 2023
b26dc50
add PLUMED hook
Oct 23, 2023
9d13aa8
replace plumed hook with updated easyconfig and add LAMMPS hook [cont…
Oct 30, 2023
7537a7f
small fix
Oct 30, 2023
d56e0dd
fix PRE_CONFIGURE_HOOKS
Oct 30, 2023
5c9316d
fix in description
Oct 30, 2023
a2ab664
update easystack
Nov 7, 2023
fd6ac5a
update easystack
Nov 10, 2023
da82af7
change kokkos mapping for Aarch64"
Nov 15, 2023
151c492
update kokkos mapping
Nov 15, 2023
ed22fea
update hook
Nov 15, 2023
6d138dd
add fix for sanity check
Nov 16, 2023
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17 changes: 17 additions & 0 deletions eb_hooks.py
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Original file line number Diff line number Diff line change
Expand Up @@ -268,6 +268,22 @@ def pre_configure_hook_wrf_aarch64(self, *args, **kwargs):
raise EasyBuildError("WRF-specific hook triggered for non-WRF easyconfig?!")


def pre_configure_hook_PLUMED_aarch64(self, *args, **kwargs):
"""
pre-configure hook for PLUMED:
- remove unsupported --enable-asmjit option on aarch64
"""

if self.name == 'PLUMED':
if get_cpu_architecture() == AARCH64:
configopts = self.cfg['configopts']
regex = re.compile(r'--enable-asmjit')
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Wouldn't it be better to update the PLUMED easyconfigs in EasyBuild to only use --enable-asmjit on x86_64 (kinda similar to easybuilders/easybuild-easyconfigs#19000)?

if ARCH == 'x86_64':
    configopts += '--enable-asmjit '

according to plumed/plumed2#982, there's even no need to explicitly use --enable-asmjit, we should be able to rely on the configure script auto-enabling it?

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Agree with Kenneth, I think we should basically do this, i.e. in the EasyConfig:

  • for Plumed < 2.8, put configopts += '--enable-asmjit' only for x86_64
  • for Plumed >= 2.8, rely on configure script to auto-enable it

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so @casparvl for >= 2.8 I should just remove the flag in the easyconfig?

if re.search(regex, configopts):
self.cfg['configopts'] = regex.sub('', configopts)
else:
raise EasyBuildError("PLUMED-specific hook triggered for non-PLUMED 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 @@ -346,6 +362,7 @@ def pre_single_extension_isoband(ext, *args, **kwargs):
'MetaBAT': pre_configure_hook_metabat_filtered_zlib_dep,
'OpenBLAS': pre_configure_hook_openblas_optarch_generic,
'WRF': pre_configure_hook_wrf_aarch64,
'PLUMED': pre_configure_hook_PLUMED_aarch64,
}

PRE_TEST_HOOKS = {
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4 changes: 4 additions & 0 deletions eessi-2023.06-eb-4.8.1-2021b.yml
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Expand Up @@ -5,3 +5,7 @@ easyconfigs:
options:
from-pr: 18834
- R-4.2.0-foss-2021b.eb
- LAMMPS-23Jun2022-foss-2021b-kokkos.eb:
# TBB is an optional dependency when building on Intel arch
options:
from-pr: 19000
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