{2023.06}[foss/2023a] LAMMPS v2Aug2023_update2

easystacks/pilot.nessi.no/2023.06/eessi-2023.06-eb-4.9.1-2023a.yml

@@ -1,3 +1,9 @@
 easyconfigs:
   - BWA-0.7.17-20220923-GCCcore-12.3.0.eb
   - PyQt5-5.15.10-GCCcore-12.3.0.eb
+  - LAMMPS-2Aug2023_update2-foss-2023a-kokkos.eb:
+      # see https://github.com/easybuilders/easybuild-easyconfigs/pull/19471
+      # see https://github.com/easybuilders/easybuild-easyblocks/pull/3036
+      options:
+        from-pr: 19471
+        include-easyblocks-from-pr: 3036

eb_hooks.py

@@ -308,6 +308,17 @@ def parse_hook_lammps_remove_deps_for_CI_aarch64(ec, *args, **kwargs):
             # we need this hook because we check for missing installations for all CPU targets
             # on an x86_64 VM in GitHub Actions (so condition based on ARCH in LAMMPS easyconfig is always true)
             ec['dependencies'] = [dep for dep in ec['dependencies'] if dep[0] not in ('ScaFaCoS', 'tbb')]
+            # if optarch is GENERIC, we also set 'kokkos_arch' to 'ARMV80'
+            #   if not set the easyblock will run
+            #   "python -c 'from archspec.cpu import host; print(host())'"
+            #   which returns the host architecture which is then mapped to some
+            #   identifier corresponding to the architecture;
+            #   however, this may not be correct if we want to build for
+            #   `aarch64/generic`
+            if build_option('optarch') == OPTARCH_GENERIC:
+                ec['kokkos_arch'] = 'ARMV80'
+                print_msg("Set kokkos_arch = 'ARMV80' (cpu family: %s, optarch: %s)",
+                    os.getenv('EESSI_CPU_FAMILY'), build_option('optarch'))
     else:
         raise EasyBuildError("LAMMPS-specific hook triggered for non-LAMMPS easyconfig?!")