From b1500c7c0b40da49e0a63c67c629522cda4d62a8 Mon Sep 17 00:00:00 2001 From: Kenneth Hoste Date: Sat, 12 Oct 2024 16:01:57 +0200 Subject: [PATCH 1/4] {2023.06}[foss/2023a] Kalign 3.4.0, absl-py 2.1.0, dm-tree 0.1.8, HH-suite 3.3.0, pytest-xdist 3.3.1, tensorstore 0.1.65 (AlphaFold dependencies) --- .../2023.06/eessi-2023.06-eb-4.9.4-2023a.yml | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml index 170a639064..d4b44abf99 100644 --- a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml +++ b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml @@ -9,3 +9,12 @@ easyconfigs: options: # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21600 from-commit: 9b12318bcff1749781d9eb71c23e21bc3a79ed01 + - Kalign-3.4.0-GCCcore-12.3.0.eb + - absl-py-2.1.0-GCCcore-12.3.0.eb + - dm-tree-0.1.8-GCCcore-12.3.0.eb + - HH-suite-3.3.0-gompi-2023a.eb + - pytest-xdist-3.3.1-GCCcore-12.3.0.eb + - tensorstore-0.1.65-foss-2023a.eb: + options: + # see https://github.com/easybuilders/easybuild-easyconfigs/pull/19942 + from-commit: 5c938cfad23f545a726f05e2e276fd699c981267 From 8cec8031359eba0509544f652beef0acc6500351 Mon Sep 17 00:00:00 2001 From: Kenneth Hoste Date: Sat, 12 Oct 2024 20:01:07 +0200 Subject: [PATCH 2/4] {2023.06}[foss/2023a] AlphaFold 2.3.2 (CPU-only) --- .../2023.06/eessi-2023.06-eb-4.9.4-2023a.yml | 11 +++-------- 1 file changed, 3 insertions(+), 8 deletions(-) diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml index d4b44abf99..579eb651ed 100644 --- a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml +++ b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml @@ -9,12 +9,7 @@ easyconfigs: options: # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21600 from-commit: 9b12318bcff1749781d9eb71c23e21bc3a79ed01 - - Kalign-3.4.0-GCCcore-12.3.0.eb - - absl-py-2.1.0-GCCcore-12.3.0.eb - - dm-tree-0.1.8-GCCcore-12.3.0.eb - - HH-suite-3.3.0-gompi-2023a.eb - - pytest-xdist-3.3.1-GCCcore-12.3.0.eb - - tensorstore-0.1.65-foss-2023a.eb: + - AlphaFold-2.3.2-foss-2023a.eb: options: - # see https://github.com/easybuilders/easybuild-easyconfigs/pull/19942 - from-commit: 5c938cfad23f545a726f05e2e276fd699c981267 + # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21628 + from-commit: 4204600998712ff595841c34d3f6a26192ec2eb4 From 19d12fc8852f5c268aa0354ba0a1c04ed09691b8 Mon Sep 17 00:00:00 2001 From: Kenneth Hoste Date: Mon, 14 Oct 2024 17:45:08 +0200 Subject: [PATCH 3/4] use enhanced jaxlib easyblock for building jax/0.4.25-gfbf-2023a --- .../2023.06/eessi-2023.06-eb-4.9.4-2023a.yml | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml index 579eb651ed..dd11e849b3 100644 --- a/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml +++ b/easystacks/software.eessi.io/2023.06/eessi-2023.06-eb-4.9.4-2023a.yml @@ -9,6 +9,10 @@ easyconfigs: options: # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21600 from-commit: 9b12318bcff1749781d9eb71c23e21bc3a79ed01 + - jax-0.4.25-gfbf-2023a.eb: + options: + # see https://github.com/easybuilders/easybuild-easyblocks/pull/3486 + include-easyblocks-from-commit: 59fd120c0e5330ff7266ca7aacd105d09be4389a - AlphaFold-2.3.2-foss-2023a.eb: options: # see https://github.com/easybuilders/easybuild-easyconfigs/pull/21628 From ad072bca12499cf554fa3230e525b995e9009ed4 Mon Sep 17 00:00:00 2001 From: Kenneth Hoste Date: Thu, 17 Oct 2024 08:31:46 +0200 Subject: [PATCH 4/4] add jax to list of memory-hungry builds --- eb_hooks.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/eb_hooks.py b/eb_hooks.py index 33bdf53c52..c3143663b4 100644 --- a/eb_hooks.py +++ b/eb_hooks.py @@ -88,7 +88,7 @@ def post_ready_hook(self, *args, **kwargs): # 'parallel' easyconfig parameter is set via EasyBlock.set_parallel in ready step based on available cores. # here we reduce parallellism to only use half of that for selected software, # to avoid failing builds/tests due to out-of-memory problems; - memory_hungry_build = self.name in ['libxc', 'MBX', 'TensorFlow'] + memory_hungry_build = self.name in ['jax', 'libxc', 'MBX', 'TensorFlow'] # on A64FX systems, (HBM) memory is typically scarce, so we need to use fewer cores for some builds cpu_target = get_eessi_envvar('EESSI_SOFTWARE_SUBDIR') memory_hungry_build_a64fx = cpu_target == CPU_TARGET_A64FX and self.name in ['Qt5', 'ROOT']