From 9f841a2cbcf1c27ea6d7517bbb4edba9cb3744b8 Mon Sep 17 00:00:00 2001 From: lara Date: Mon, 1 Jul 2024 15:03:18 +0200 Subject: [PATCH 1/6] {2023.06}[foss/2023a] CP2K 2023.1 --- .../software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml index ade226c217..bd412f1579 100644 --- a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml +++ b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml @@ -1,2 +1,3 @@ easyconfigs: - BCFtools-1.18-GCC-12.3.0.eb + - CP2K-2023.1-foss-2023a.eb From ba8de248ef1de35d2eecb359dd33ebcdb3981da0 Mon Sep 17 00:00:00 2001 From: lara Date: Tue, 2 Jul 2024 12:22:46 +0200 Subject: [PATCH 2/6] add from-pr 20951 for ARM support --- .../2023.06/eessi-2023.06-eb-4.9.2-2023a.yml | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml index bd412f1579..5d4aa9a772 100644 --- a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml +++ b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml @@ -1,3 +1,6 @@ easyconfigs: - BCFtools-1.18-GCC-12.3.0.eb - - CP2K-2023.1-foss-2023a.eb + - CP2K-2023.1-foss-2023a.eb: + # see https://github.com/easybuilders/easybuild-easyconfigs/pull/20951 + options: + from-pr: 20951 From d56cd31a81ae2a88adf8ca6b0d15e11df5624d7a Mon Sep 17 00:00:00 2001 From: lara Date: Wed, 3 Jul 2024 12:07:22 +0200 Subject: [PATCH 3/6] add hook for missing installation check on aarch64 --- eb_hooks.py | 17 +++++++++++++++++ 1 file changed, 17 insertions(+) diff --git a/eb_hooks.py b/eb_hooks.py index e6f0cf0dd2..b4862cb572 100644 --- a/eb_hooks.py +++ b/eb_hooks.py @@ -294,6 +294,22 @@ 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 pre_prepare_hook_highway_handle_test_compilation_issues(self, *args, **kwargs): """ Solve issues with compiling or running the tests on both @@ -693,6 +709,7 @@ def inject_gpu_property(ec): 'CGAL': parse_hook_cgal_toolchainopts_precise, 'fontconfig': parse_hook_fontconfig_add_fonts, 'LAMMPS': parse_hook_lammps_remove_deps_for_CI_aarch64, + 'CP2K': parse_hook_CP2K_remove_deps_for_aarch64, 'OpenBLAS': parse_hook_openblas_relax_lapack_tests_num_errors, 'pybind11': parse_hook_pybind11_replace_catch2, 'Qt5': parse_hook_qt5_check_qtwebengine_disable, From 95dd8a02239cbff967a3a5e51e3186398693bfed Mon Sep 17 00:00:00 2001 From: lara Date: Wed, 3 Jul 2024 12:56:06 +0200 Subject: [PATCH 4/6] fix CP2K hook --- eb_hooks.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/eb_hooks.py b/eb_hooks.py index b4862cb572..4dc39c2fe8 100644 --- a/eb_hooks.py +++ b/eb_hooks.py @@ -307,7 +307,7 @@ def parse_hook_CP2K_remove_deps_for_aarch64(ec, *args, **kwargs): # 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?!")] + raise EasyBuildError("CP2K-specific hook triggered for non-CP2K easyconfig?!") def pre_prepare_hook_highway_handle_test_compilation_issues(self, *args, **kwargs): From 8b350fd435924a18705d1869c0bc87be15d76465 Mon Sep 17 00:00:00 2001 From: ocaisa Date: Thu, 18 Jul 2024 18:02:08 +0200 Subject: [PATCH 5/6] Update eessi-2023.06-eb-4.9.2-2023a.yml --- .../software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml index ed9896191b..f40d7d85e1 100644 --- a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml +++ b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml @@ -19,4 +19,4 @@ easyconfigs: - CP2K-2023.1-foss-2023a.eb: # see https://github.com/easybuilders/easybuild-easyconfigs/pull/20951 options: - from-pr: 20951 \ No newline at end of file + from-pr: 20951 From c0bec39b3c0528f9bde6f91c853f08b75cee1796 Mon Sep 17 00:00:00 2001 From: ocaisa Date: Fri, 19 Jul 2024 09:28:03 +0200 Subject: [PATCH 6/6] Update easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit Co-authored-by: Bob Dröge --- .../2023.06/eessi-2023.06-eb-4.9.2-2023a.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml index f40d7d85e1..bd6c767260 100644 --- a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml +++ b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.2-2023a.yml @@ -17,6 +17,6 @@ easyconfigs: - ncbi-vdb-3.0.10-gompi-2023a.eb - MetalWalls-21.06.1-foss-2023a.eb - CP2K-2023.1-foss-2023a.eb: - # see https://github.com/easybuilders/easybuild-easyconfigs/pull/20951 options: - from-pr: 20951 + # see https://github.com/easybuilders/easybuild-easyconfigs/pull/20951 + from-commit: a92667fe32396bbd4106243658625f7ff2adcd68