Merge pull request #725 from laraPPr/LAMMPS

{2023.06}[foss/2023b] LAMMPS 29Aug2024

Author: boegel

easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.3-2023b.yml

@@ -0,0 +1,5 @@
+easyconfigs:
+  - LAMMPS-29Aug2024-foss-2023b-kokkos.eb:
+      # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21436
+      options:
+        from-commit: 9dc24e57880a8adb06ae10557c5315e66671a533

eb_hooks.py

@@ -301,19 +301,20 @@ def parse_hook_ucx_eprefix(ec, eprefix):
         raise EasyBuildError("UCX-specific hook triggered for non-UCX easyconfig?!")
 
 
-def parse_hook_lammps_remove_deps_for_CI_aarch64(ec, *args, **kwargs):
+def parse_hook_lammps_remove_deps_for_aarch64(ec, *args, **kwargs):
     """
-    Remove x86_64 specific dependencies for the CI to pass on aarch64
+    Remove x86_64 specific dependencies for the CI and missing installations to pass on aarch64
     """
-    if ec.name == 'LAMMPS' and ec.version in ('2Aug2023_update2',):
-        if os.getenv('EESSI_CPU_FAMILY') == 'aarch64':
-            # ScaFaCoS and tbb are not compatible with aarch64/* CPU targets,
-            # so remove them as dependencies for LAMMPS (they're optional);
-            # see also https://github.com/easybuilders/easybuild-easyconfigs/pull/19164 +
-            # https://github.com/easybuilders/easybuild-easyconfigs/pull/19000;
-            # 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 ec.name == 'LAMMPS':
+        if ec.version in ('2Aug2023_update2', '29Aug2024'):
+            if os.getenv('EESSI_CPU_FAMILY') == 'aarch64':
+                # ScaFaCoS and tbb are not compatible with aarch64/* CPU targets,
+                # so remove them as dependencies for LAMMPS (they're optional);
+                # see also https://github.com/easybuilders/easybuild-easyconfigs/pull/19164 +
+                # https://github.com/easybuilders/easybuild-easyconfigs/pull/19000;
+                # 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',)]
     else:
         raise EasyBuildError("LAMMPS-specific hook triggered for non-LAMMPS easyconfig?!")
 
@@ -537,7 +538,7 @@ def pre_configure_hook_LAMMPS_zen4(self, *args, **kwargs):
 
     cpu_target = get_eessi_envvar('EESSI_SOFTWARE_SUBDIR')
     if self.name == 'LAMMPS':
-        if self.version == '2Aug2023_update2':
+        if self.version in ('2Aug2023_update2', '29Aug2024'):
             if get_cpu_architecture() == X86_64:
                 if cpu_target == CPU_TARGET_ZEN4:
                     # There is no support for ZEN4 in LAMMPS yet so falling back to ZEN3
@@ -803,7 +804,7 @@ def inject_gpu_property(ec):
     'CGAL': parse_hook_cgal_toolchainopts_precise,
     'fontconfig': parse_hook_fontconfig_add_fonts,
     'grpcio': parse_hook_grpcio_zlib,
-    'LAMMPS': parse_hook_lammps_remove_deps_for_CI_aarch64,
+    'LAMMPS': parse_hook_lammps_remove_deps_for_aarch64,
     'CP2K': parse_hook_CP2K_remove_deps_for_aarch64,
     'OpenBLAS': parse_hook_openblas_relax_lapack_tests_num_errors,
     'pybind11': parse_hook_pybind11_replace_catch2,