From a5ec2d7494365cc3855e9acab47adf3088b5ea33 Mon Sep 17 00:00:00 2001 From: Richard Top Date: Tue, 23 Jul 2024 13:45:04 +0000 Subject: [PATCH] {2023.06}[foss/2023a] CP2K V2023.1 --- .../2023.06/eessi-2023.06-eb-4.9.2-2023a.yml | 4 ++++ eb_hooks.py | 17 +++++++++++++++++ 2 files changed, 21 insertions(+) diff --git a/easystacks/pilot.nessi.no/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml b/easystacks/pilot.nessi.no/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml index 5c47409020..cca5bb3395 100644 --- a/easystacks/pilot.nessi.no/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml +++ b/easystacks/pilot.nessi.no/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml @@ -21,3 +21,7 @@ easyconfigs: - GPAW-24.1.0-foss-2023a.eb - DB_File-1.859-GCCcore-12.3.0.eb - MetalWalls-21.06.1-foss-2023a.eb + - CP2K-2023.1-foss-2023a.eb: + options: + # see https://github.com/easybuilders/easybuild-easyconfigs/pull/20951 + from-commit: a92667fe32396bbd4106243658625f7ff2adcd68 diff --git a/eb_hooks.py b/eb_hooks.py index 13670a4a4d..3fd20d054e 100644 --- a/eb_hooks.py +++ b/eb_hooks.py @@ -384,6 +384,22 @@ def parse_hook_lammps_remove_deps_for_CI_aarch64(ec, *args, **kwargs): raise EasyBuildError("LAMMPS-specific hook triggered for non-LAMMPS easyconfig?!") +def parse_hook_CP2K_remove_deps_for_aarch64(ec, *args, **kwargs): + """ + Remove x86_64 specific dependencies for the CI and missing installations to pass on aarch64 + """ + if ec.name == 'CP2K' and ec.version in ('2023.1',): + if os.getenv('EESSI_CPU_FAMILY') == 'aarch64': + # LIBXSMM is not supported on ARM with GCC 12.2.0 and 12.3.0 + # See https://www.cp2k.org/dev:compiler_support + # See https://github.com/easybuilders/easybuild-easyconfigs/pull/20951 + # 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 ('libxsmm',)] + else: + raise EasyBuildError("CP2K-specific hook triggered for non-CP2K easyconfig?!") + + def parse_hook_librosa_custom_ctypes(ec, *args, **kwargs): """ Add exts_filter to soundfile extension in exts_list @@ -951,6 +967,7 @@ def pre_module_hook_librosa_augment_modluafooter(self, *args, **kwargs): 'ImageMagick': parse_hook_imagemagick_add_dependency, 'LAMMPS': parse_hook_lammps_remove_deps_for_CI_aarch64, 'librosa': parse_hook_librosa_custom_ctypes, + 'CP2K': parse_hook_CP2K_remove_deps_for_aarch64, 'OpenBLAS': parse_hook_openblas_relax_lapack_tests_num_errors, 'Pillow-SIMD' : parse_hook_Pillow_SIMD_harcoded_paths, 'pybind11': parse_hook_pybind11_replace_catch2,