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{bio}[foss/2023a] CodonTransformer v1.6.7, ProteinMPNN v1.0.1-20230627 w/ CUDA 12.1.1#23379

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smoors merged 1 commit intoeasybuilders:developfrom
WilleBell:20250710174505_new_pr_CodonTransformer167
Oct 13, 2025
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{bio}[foss/2023a] CodonTransformer v1.6.7, ProteinMPNN v1.0.1-20230627 w/ CUDA 12.1.1#23379
smoors merged 1 commit intoeasybuilders:developfrom
WilleBell:20250710174505_new_pr_CodonTransformer167

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@WilleBell WilleBell commented Jul 10, 2025

(created using eb --new-pr)

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adding easyconfigs: CodonTransformer-1.6.7-foss-2023a-CUDA-12.1.1.eb,…
93f9537 
… ProteinMPNN-1.0.1-20230627-foss-2023a-CUDA-12.1.1.eb
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github-actions Bot commented Jul 10, 2025

Updated software ProteinMPNN-1.0.1-20230627-foss-2023a-CUDA-12.1.1.eb

Diff against ProteinMPNN-1.0.1-20230627-foss-2022a-CUDA-11.7.0.eb

easybuild/easyconfigs/p/ProteinMPNN/ProteinMPNN-1.0.1-20230627-foss-2022a-CUDA-11.7.0.eb

diff --git a/easybuild/easyconfigs/p/ProteinMPNN/ProteinMPNN-1.0.1-20230627-foss-2022a-CUDA-11.7.0.eb b/easybuild/easyconfigs/p/ProteinMPNN/ProteinMPNN-1.0.1-20230627-foss-2023a-CUDA-12.1.1.eb
index cf3a408489..cbaaee9aac 100644
--- a/easybuild/easyconfigs/p/ProteinMPNN/ProteinMPNN-1.0.1-20230627-foss-2022a-CUDA-11.7.0.eb
+++ b/easybuild/easyconfigs/p/ProteinMPNN/ProteinMPNN-1.0.1-20230627-foss-2023a-CUDA-12.1.1.eb
@@ -13,7 +13,7 @@ described that is widely applicable to current design challenges and shows
 outstanding performance in both in silico and experimental tests.
 """
 
-toolchain = {'name': 'foss', 'version': '2022a'}
+toolchain = {'name': 'foss', 'version': '2023a'}
 
 github_account = 'dauparas'
 source_urls = [GITHUB_SOURCE]
@@ -21,10 +21,9 @@ sources = [{'download_filename': '%s.tar.gz' % local_commit, 'filename': SOURCE_
 checksums = ['2e11f385074facb06e12496acde80756b34504f0f70bf78714fb07fe9244f398']
 
 dependencies = [
-    ('CUDA', '11.7.0', '', SYSTEM),
-    ('PyTorch', '1.12.0', versionsuffix),
-    ('torchvision', '0.13.1', versionsuffix),
-    ('torchaudio', '0.12.0', '-PyTorch-1.12.0' + versionsuffix),
+    ('CUDA', '12.1.1', '', SYSTEM),
+    ('PyTorch', '2.1.2', versionsuffix),
+    ('PyTorch-bundle', '2.1.2', versionsuffix),  # torchaudio, torchvision
 ]
 
 postinstallcmds = [

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WilleBell commented Jul 10, 2025

Test report by @WilleBell
SUCCESS
Build succeeded for 4 out of 4 (2 easyconfigs in total)
node407.hydra.os - Linux Rocky Linux 8.10, x86_64, AMD EPYC 7282 16-Core Processor, 1 x NVIDIA NVIDIA A100-PCIE-40GB, 570.124.06, Python 3.6.8
See https://gist.github.com/WilleBell/30b5c0b28089d4617fb7b5e51640dd33 for a full test report.

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WilleBell commented Oct 13, 2025

@boegelbot please test @ jsc-zen3-a100

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boegelbot commented Oct 13, 2025

@WilleBell: Request for testing this PR well received on jsczen3l1.int.jsc-zen3.fz-juelich.de

PR test command 'if [[ develop != 'develop' ]]; then EB_BRANCH=develop ./easybuild_develop.sh 2> /dev/null 1>&2; EB_PREFIX=/home/boegelbot/easybuild/develop source init_env_easybuild_develop.sh; fi; EB_PR=23379 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23379 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

  • exit code: 0
  • output:
Submitted batch job 8324

Test results coming soon (I hope)...

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- notification for comment with ID 3397225289 processed

Message to humans: this is just bookkeeping information for me,
it is of no use to you (unless you think I have a bug, which I don't).

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boegelbot commented Oct 13, 2025

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.6, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 580.95.05, Python 3.9.21
See https://gist.github.com/boegelbot/b1ddb20a150ca00eca93ddfcea4932e7 for a full test report.

@smoors smoors added this to the next release (5.2.0?) milestone Oct 13, 2025
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smoors approved these changes Oct 13, 2025
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lgtm

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smoors commented Oct 13, 2025

Going in, thanks @WilleBell!

@smoors smoors merged commit 4f10848 into easybuilders:develop Oct 13, 2025
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