Merge pull request #472 from laraPPr/add_lammps_2023a

{2023.06}[foss/2023a] LAMMPS 2Aug2023

Author: ocaisa

easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.0-2023a.yml

@@ -18,3 +18,9 @@ easyconfigs:
   - snakemake-8.4.2-foss-2023a.eb:
       options:
         from-pr: 19646
+  - 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

@@ -246,6 +246,19 @@ 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):
+    """
+    Remove x86_64 specific dependencies for the CI to pass on aarch64
+    """
+    if ec.name == 'LAMMPS':
+        if ec.version == '2Aug2023_update2':
+            if os.getenv('EESSI_CPU_FAMILY') == 'aarch64':
+                ec['dependencies'].remove(('ScaFaCoS', '1.0.4'))
+                ec['dependencies'].remove(('tbb', '2021.11.0'))
+    else:
+        raise EasyBuildError("LAMMPS-specific hook triggered for non-LAMMPS easyconfig?!")
+
+
 def pre_configure_hook(self, *args, **kwargs):
     """Main pre-configure hook: trigger custom functions based on software name."""
     if self.name in PRE_CONFIGURE_HOOKS:
@@ -318,24 +331,6 @@ def pre_configure_hook_wrf_aarch64(self, *args, **kwargs):
         raise EasyBuildError("WRF-specific hook triggered for non-WRF easyconfig?!")
 
 
-def pre_configure_hook_LAMMPS_aarch64(self, *args, **kwargs):
-    """
-    pre-configure hook for LAMMPS:
-    - set kokkos_arch on Aarch64
-    """
-
-    cpu_target = get_eessi_envvar('EESSI_SOFTWARE_SUBDIR')
-    if self.name == 'LAMMPS':
-        if self.version == '23Jun2022':
-            if  get_cpu_architecture() == AARCH64:
-                if cpu_target == CPU_TARGET_AARCH64_GENERIC:
-                    self.cfg['kokkos_arch'] = 'ARM80'
-                else:
-                    self.cfg['kokkos_arch'] = 'ARM81'
-    else:
-        raise EasyBuildError("LAMMPS-specific hook triggered for non-LAMMPS easyconfig?!")
-
-
 def pre_configure_hook_atspi2core_filter_ld_library_path(self, *args, **kwargs):
     """
     pre-configure hook for at-spi2-core:
@@ -586,6 +581,7 @@ def inject_gpu_property(ec):
     'pybind11': parse_hook_pybind11_replace_catch2,
     'Qt5': parse_hook_qt5_check_qtwebengine_disable,
     'UCX': parse_hook_ucx_eprefix,
+    'LAMMPS': parse_hook_lammps_remove_deps_for_CI_aarch64,
 }
 
 POST_PREPARE_HOOKS = {
@@ -597,7 +593,6 @@ def inject_gpu_property(ec):
     'MetaBAT': pre_configure_hook_metabat_filtered_zlib_dep,
     'OpenBLAS': pre_configure_hook_openblas_optarch_generic,
     'WRF': pre_configure_hook_wrf_aarch64,
-    'LAMMPS': pre_configure_hook_LAMMPS_aarch64,
     'at-spi2-core': pre_configure_hook_atspi2core_filter_ld_library_path,
 }