Merge pull request #999 from trz42/2023.06-grace-hopper-eb494-2023b-GROMACS-CUDA

{2023.06}[2023b,grace,CUDA] GROMACS 2024.4 with CUDA 12.4.0

Author: trz42

easystacks/software.eessi.io/2023.06/grace/accel/nvidia/eessi-2023.06-eb-4.9.4-2023b-CUDA.yml

@@ -15,3 +15,11 @@ easyconfigs:
         # from-commit: de79ec74eb076e1aceda5e21235a73c05ed6764c
         # use merge commit
         from-commit: f3bd10b19f7caf4de3302bc7a73749341db9c7d8
+  - GROMACS-2024.4-foss-2023b-CUDA-12.4.0.eb:
+      options:
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21549
+        # commit below is the merge commit
+        from-commit: 12b53341343967ce5a402fe8190a3c85bce7d49b
+        # see https://github.com/easybuilders/easybuild-easyblocks/pull/3523
+        # commit below is last one before the merge commit
+        include-easyblocks-from-commit: 90495ed23d26b3d5fd8162bf5d7b4c073a0682fe

eb_hooks.py

@@ -630,7 +630,7 @@ def pre_configure_hook_gromacs(self, *args, **kwargs):
     """
     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:
+        if LooseVersion(self.version) <= LooseVersion('2024.1') and cpu_target == CPU_TARGET_NEOVERSE_V1 or LooseVersion(self.version) <= LooseVersion('2024.4') and 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",