Merge branch '2023.06-software.eessi.io' of ssh://github.com/EESSI/software-layer into eessi-2023.06-grace-apps-rebuild-Siesta-5.2.2-foss-2023a

Author: Richard Top

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

easystacks/software.eessi.io/2023.06/grace/eessi-2023.06-eb-4.9.4-2023a.yml

@@ -198,3 +198,13 @@ easyconfigs:
         # see https://github.com/easybuilders/easybuild-easyconfigs/pull/22235
         from-commit: 01dd97ea62fe4d7d0df040ede3af03eb2f1b8641
   - GDRCopy-2.3.1-GCCcore-12.3.0.eb 
+  - OpenCV-4.8.1-foss-2023a-contrib.eb
+  - FALL3D-9.0.1-gompi-2023a.eb:
+      options:
+        # see https://github.com/easybuilders/easybuild-easyconfigs/pull/22610
+        from-commit: 10e47e2fdd4f23fd5a52ae167771f8e9c78da411
+  - lit-18.1.2-GCCcore-12.3.0.eb
+      # needed due to changed/new dependencies for R-bundle-CRAN-2023.12-foss-2023a.eb
+      # without any from-commit this will use a version from April 6, 2024
+      # https://github.com/easybuilders/easybuild-easyconfigs/blob/88f6f9c7439c535e62461e6e71b1961c7be118b8/easybuild/easyconfigs/l/lit/lit-18.1.2-GCCcore-12.3.0.eb
+      # EB 5.0.0 has a few changes to that

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",