{bio}[foss/2023a] BindCraft v1.1.0 w/ CUDA 12.1.1

[PetrKralCZ]

(created using eb --new-pr)

[github-actions]

Updated software BindCraft-1.1.0-foss-2023a-CUDA-12.1.1.eb

Diff against BindCraft-1.1.0-foss-2023a.eb

easybuild/easyconfigs/b/BindCraft/BindCraft-1.1.0-foss-2023a.eb

diff --git a/easybuild/easyconfigs/b/BindCraft/BindCraft-1.1.0-foss-2023a.eb b/easybuild/easyconfigs/b/BindCraft/BindCraft-1.1.0-foss-2023a-CUDA-12.1.1.eb
index 49345e486d..6cc5d76a73 100644
--- a/easybuild/easyconfigs/b/BindCraft/BindCraft-1.1.0-foss-2023a.eb
+++ b/easybuild/easyconfigs/b/BindCraft/BindCraft-1.1.0-foss-2023a-CUDA-12.1.1.eb
@@ -2,6 +2,7 @@ easyblock = 'Tarball'
 
 name = 'BindCraft'
 version = '1.1.0'
+versionsuffix = '-CUDA-%(cudaver)s'
 
 homepage = 'https://github.com/martinpacesa/BindCraft'
 description = """Simple binder design pipeline using AlphaFold2 backpropagation, MPNN, and PyRosetta.
@@ -13,25 +14,29 @@ source_urls = ['https://github.com/martinpacesa/BindCraft/archive/refs/tags/']
 sources = [{'download_filename': 'v%(version)s.tar.gz', 'filename': '%(name)s-%(version)s.tar.gz'}]
 checksums = ['c682f59501f0bcfbb8289fd066362dcea37ed8553cdff5c794a2baa6d4149ce7']
 
+builddependencies = [
+    ('hatchling', '1.18.0'),
+]
+
 dependencies = [
+    ('CUDA', '12.1.1', '', SYSTEM),
     ('Python', '3.11.3'),
     ('SciPy-bundle', '2023.07'),
     ('Biopython', '1.83'),
     ('Seaborn', '0.13.2'),
     ('tqdm', '4.66.1'),
-    ('OpenMM', '8.0.0'),
+    ('OpenMM', '8.0.0', versionsuffix),
     ('FFmpeg', '6.0'),
     ('matplotlib', '3.7.2'),
     ('PyRosetta', '4.release-387'),
-    ('jax', '0.4.25'),
-    ('dm-haiku', '0.0.13'),
+    ('jax', '0.4.25', versionsuffix),
+    ('dm-haiku', '0.0.12', versionsuffix),
     ('dm-tree', '0.1.8'),
     ('ml-collections', '0.1.1'),
-    ('Optax', '0.2.2'),
+    ('Optax', '0.2.2', versionsuffix),
     ('py3Dmol', '2.1.0'),
     ('JupyterLab', '4.0.5'),
-    ('hatchling', '1.18.0'),
-    ('Flax', '0.8.4'),
+    ('Flax', '0.8.4', versionsuffix),
 ]
 
 exts_defaultclass = 'PythonPackage'

[PetrKralCZ]

@boegelbot please test @ generoso

[boegelbot]

@PetrKralCZ: Request for testing this PR well received on login1

PR test command 'EB_PR=21958 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_21958 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 14802

Test results coming soon (I hope)...

- notification for comment with ID 2514334364 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).

[boegelbot]

Test report by @boegelbot
FAILED
Build succeeded for 1 out of 3 (1 easyconfigs in total)
cns1 - Linux Rocky Linux 8.9, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/boegelbot/bb30308d01e4dab4f65df294602ee92b for a full test report.

[boegel]

Make this a build-only dependency (and open a PR to fix this in the existing BindCraft-1.1.0-foss-2023a.eb too)

[PetrKralCZ]

@boegelbot please test @ generoso

[boegelbot]

@PetrKralCZ: Request for testing this PR well received on login1

PR test command 'EB_PR=21958 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs /opt/software/slurm/bin/sbatch --job-name test_PR_21958 --ntasks=4 ~/boegelbot/eb_from_pr_upload_generoso.sh' executed!

• exit code: 0
• output:

Submitted batch job 14871

Test results coming soon (I hope)...

- notification for comment with ID 2545573597 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).

[boegelbot]

Test report by @boegelbot
FAILED
Build succeeded for 0 out of 2 (1 easyconfigs in total)
cns2 - Linux Rocky Linux 8.9, x86_64, Intel(R) Xeon(R) CPU E5-2667 v3 @ 3.20GHz (haswell), Python 3.6.8
See https://gist.github.com/boegelbot/3b7377adbedcec9352b495f8a39a52ca for a full test report.

edit: failed because of lack of GPU drivers

[PetrKralCZ]

@boegelbot please test @ jsc-zen3-a100

[boegelbot]

@PetrKralCZ: 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=21958 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_21958 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 5449

Test results coming soon (I hope)...

- notification for comment with ID 2547537297 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).

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.5, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 555.42.06, Python 3.9.19
See https://gist.github.com/boegelbot/95fbde2e6f54d68f975403766e1914e0 for a full test report.

[boegel]

Test report by @boegel
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node3301.joltik.os - Linux RHEL 9.4, x86_64, Intel(R) Xeon(R) Gold 6242 CPU @ 2.80GHz (cascadelake), 1 x NVIDIA Tesla V100-SXM2-32GB, 555.42.06, Python 3.9.18
See https://gist.github.com/boegel/7c264c2a688351048d8341baf9323674 for a full test report.

[boegel]

lgtm

[boegel]

Going in, thanks @PetrKralCZ!