Merge branch 'LAMMPS_hook' into test_LAMMPS_HOOK

Author: laraPPr

eb_hooks.py

@@ -1006,7 +1006,7 @@ def pre_configure_hook_wrf_aarch64(self, *args, **kwargs):
 def pre_configure_hook_LAMMPS_zen4_and_Aarch64_cuda(self, *args, **kwargs):
     """
     pre-configure hook for LAMMPS:
-    - set kokkos_arch on x86_64/amd/zen4
+    - set kokkos_arch on x86_64/amd/zen4 and aarch64/nvidia/grace
     - Disable SIMD for Aarch64 + cuda builds
     """
 
@@ -1019,34 +1019,36 @@ def pre_configure_hook_LAMMPS_zen4_and_Aarch64_cuda(self, *args, **kwargs):
 
     if self.name == 'LAMMPS':
 
-         # Set kokkos_arch for LAMMPS version which do not have support for versions that do not support ZEN4
-         if self.version in ('2Aug2023_update2', '2Aug2023_update4', '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
-                     self.cfg['kokkos_arch'] = 'ZEN3'
-                 elif cpu_target == CPU_TARGET_NVIDIA_GRACE:
-                     # There is no support for NVIDA grace in LAMMPS yet so falling back to ARMV81
-                     self.cfg['kokkos_arch'] 'ARMV81'
-
-         # Disable SIMD for specific CUDA versions
-         if self.version == '2Aug2023_update2':
-             if get_cpu_architecture() == AARCH64:
-                 if ('CUDA' in [dep['name'] for dep in deps]):
-                     for dep in deps:
-                         if 'CUDA' == dep['name']:
-                             if dep['version'] in cuda_versions:
-                                 cxxflags = os.getenv('CXXFLAGS', '')
-                                 cxxflags = cxxflags.replace('-mcpu=native', '')
-                                 # All ARM targets of 2Aug2023_update are build with ARMV80 or ARM81.
-                                 # This is not the case for newer versions.
-                                 cxxflags += ' -march=armv8-a+nosimd'
-                                 self.log.info("Setting CXXFLAGS to disable NEON: %s", cxxflags)
-                                 env.setvar('CXXFLAGS', cxxflags)
+        # Set kokkos_arch for LAMMPS version which do not have support for versions that do not support ZEN4
+        if self.version in ('2Aug2023_update2', '2Aug2023_update4', '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
+                    self.cfg['kokkos_arch'] = 'ZEN3'
+            elif get_cpu_architecture() == AARCH64:
+                if cpu_target == CPU_TARGET_NVIDIA_GRACE:
+                    # There is no support for NVIDA grace in LAMMPS yet so falling back to ARMV81
+                    self.cfg['kokkos_arch'] = 'ARMV81'
+
+        # Disable SIMD for specific CUDA versions
+        if self.version == '2Aug2023_update2':
+            if get_cpu_architecture() == AARCH64:
+                if ('CUDA' in [dep['name'] for dep in deps]):
+                    for dep in deps:
+                        if 'CUDA' == dep['name']:
+                            if dep['version'] in cuda_versions:
+                                cxxflags = os.getenv('CXXFLAGS', '')
+                                cxxflags = cxxflags.replace('-mcpu=native', '')
+                                # All ARM targets of 2Aug2023_update are build with ARMV80 or ARM81.
+                                # This is not the case for newer versions.
+                                cxxflags += ' -march=armv8-a+nosimd'
+                                self.log.info("Setting CXXFLAGS to disable NEON: %s", cxxflags)
+                                env.setvar('CXXFLAGS', cxxflags)
 
     else:
         raise EasyBuildError("LAMMPS-specific hook triggered for non-LAMMPS easyconfig?!")
 
+
 def pre_configure_hook_cmake_system(self, *args, **kwargs):
     """
     pre-configure hook for CMake built with SYSTEM toolchain: