From e2d369f8b9474f5224540402ea6abf9b1f00abb1 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Tue, 18 Nov 2025 09:30:17 +0100 Subject: [PATCH 1/5] disable GROMACS pre_configure_hook --- eb_hooks.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/eb_hooks.py b/eb_hooks.py index e2fadf33..35bb5802 100644 --- a/eb_hooks.py +++ b/eb_hooks.py @@ -1647,7 +1647,7 @@ def post_easyblock_hook(self, *args, **kwargs): 'GObject-Introspection': pre_configure_hook_gobject_introspection, 'Extrae': pre_configure_hook_extrae, 'GRASS': pre_configure_hook_grass, - 'GROMACS': pre_configure_hook_gromacs, + #'GROMACS': pre_configure_hook_gromacs, 'libfabric': pre_configure_hook_libfabric_disable_psm3_x86_64_generic, 'LLVM': pre_configure_hook_llvm, 'ROCm-LLVM': pre_configure_hook_llvm, From e20ef887c5e36e7d3644558be7d6b8883eb3faed Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Tue, 18 Nov 2025 09:32:55 +0100 Subject: [PATCH 2/5] add easystack for testing purposes --- .../2023.06/eessi-2023.06-eb-5.1.2-2023b.yml | 6 ++++++ 1 file changed, 6 insertions(+) create mode 100644 easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.1.2-2023b.yml diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.1.2-2023b.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.1.2-2023b.yml new file mode 100644 index 00000000..1ed75aa0 --- /dev/null +++ b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.1.2-2023b.yml @@ -0,0 +1,6 @@ +easyconfigs: + - GROMACS-2024.1-foss-2023b.eb: + options: + # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24602 + from-commit: 70637e8c01ff57e28044a629da983d7715fb8067 + rebuild: True From e991a0c2a21880c97cbaaa31b817cd525216a3ed Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Tue, 18 Nov 2025 11:41:32 +0100 Subject: [PATCH 3/5] test 2024.3+4 on Grace --- .../2023.06/eessi-2023.06-eb-5.1.2-2023b.yml | 16 +++++++++++++--- 1 file changed, 13 insertions(+), 3 deletions(-) diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.1.2-2023b.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.1.2-2023b.yml index 1ed75aa0..1761e64d 100644 --- a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.1.2-2023b.yml +++ b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.1.2-2023b.yml @@ -1,6 +1,16 @@ easyconfigs: - - GROMACS-2024.1-foss-2023b.eb: +# - GROMACS-2024.1-foss-2023b.eb: +# options: +# # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24602 +# from-commit: 70637e8c01ff57e28044a629da983d7715fb8067 +# rebuild: True + - GROMACS-2024.3-foss-2023b.eb: options: - # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24602 - from-commit: 70637e8c01ff57e28044a629da983d7715fb8067 + # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 + from-commit: 2a45a80a9b50adc8954150a1101c81e692598b98 + rebuild: True + - GROMACS-2024.4-foss-2023b.eb: + options: + # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 + from-commit: 2a45a80a9b50adc8954150a1101c81e692598b98 rebuild: True From a52f5f49431dd6fe0452fe4f4edab2c02b1b6ddd Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Tue, 18 Nov 2025 15:46:54 +0100 Subject: [PATCH 4/5] remove GROMACS hook --- eb_hooks.py | 22 ---------------------- 1 file changed, 22 deletions(-) diff --git a/eb_hooks.py b/eb_hooks.py index 35bb5802..2d45caa1 100644 --- a/eb_hooks.py +++ b/eb_hooks.py @@ -883,27 +883,6 @@ def pre_configure_hook_gobject_introspection(self, *args, **kwargs): raise EasyBuildError("GObject-Introspection-specific hook triggered for non-GObject-Introspection easyconfig?!") -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) or - (LooseVersion(self.version) <= LooseVersion('2024.4') and cpu_target == CPU_TARGET_NVIDIA_GRACE) - ): - 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_llvm(self, *args, **kwargs): """Adjust internal configure options for the LLVM EasyBlock to reinstate filtered out dependencies. In the LLVM EasyBlock, most checks concerning loaded modules are performed at the configure_step. @@ -1647,7 +1626,6 @@ def post_easyblock_hook(self, *args, **kwargs): 'GObject-Introspection': pre_configure_hook_gobject_introspection, 'Extrae': pre_configure_hook_extrae, 'GRASS': pre_configure_hook_grass, - #'GROMACS': pre_configure_hook_gromacs, 'libfabric': pre_configure_hook_libfabric_disable_psm3_x86_64_generic, 'LLVM': pre_configure_hook_llvm, 'ROCm-LLVM': pre_configure_hook_llvm, From e219d0b29957bfed0630e37c0b0abd4f0b898c37 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Bob=20Dr=C3=B6ge?= Date: Tue, 18 Nov 2025 15:47:05 +0100 Subject: [PATCH 5/5] remove easystack --- .../2023.06/eessi-2023.06-eb-5.1.2-2023b.yml | 16 ---------------- 1 file changed, 16 deletions(-) delete mode 100644 easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.1.2-2023b.yml diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.1.2-2023b.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.1.2-2023b.yml deleted file mode 100644 index 1761e64d..00000000 --- a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-5.1.2-2023b.yml +++ /dev/null @@ -1,16 +0,0 @@ -easyconfigs: -# - GROMACS-2024.1-foss-2023b.eb: -# options: -# # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24602 -# from-commit: 70637e8c01ff57e28044a629da983d7715fb8067 -# rebuild: True - - GROMACS-2024.3-foss-2023b.eb: - options: - # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 - from-commit: 2a45a80a9b50adc8954150a1101c81e692598b98 - rebuild: True - - GROMACS-2024.4-foss-2023b.eb: - options: - # see https://github.com/easybuilders/easybuild-easyconfigs/pull/24548 - from-commit: 2a45a80a9b50adc8954150a1101c81e692598b98 - rebuild: True