{ai,bio}[foss/2024a] MACE v0.3.13, e3nn v0.4.4 w/ CUDA 12.6.0 by WilleBell · Pull Request #23500 · easybuilders/easybuild-easyconfigs

WilleBell · 2025-07-25T15:45:12Z

(created using eb --new-pr)

Depends

…-foss-2024a-CUDA-12.6.0.eb

github-actions · 2025-07-25T15:45:35Z

Updated software `e3nn-0.4.4-foss-2024a-CUDA-12.6.0.eb`

Diff against e3nn-0.4.4-foss-2023a-CUDA-12.1.1.eb

easybuild/easyconfigs/e/e3nn/e3nn-0.4.4-foss-2023a-CUDA-12.1.1.eb

diff --git a/easybuild/easyconfigs/e/e3nn/e3nn-0.4.4-foss-2023a-CUDA-12.1.1.eb b/easybuild/easyconfigs/e/e3nn/e3nn-0.4.4-foss-2024a-CUDA-12.6.0.eb
index c06f9436ea..f6b1f85acc 100644
--- a/easybuild/easyconfigs/e/e3nn/e3nn-0.4.4-foss-2023a-CUDA-12.1.1.eb
+++ b/easybuild/easyconfigs/e/e3nn/e3nn-0.4.4-foss-2024a-CUDA-12.6.0.eb
@@ -10,20 +10,22 @@ Euclidean neural networks (e3nn) is a python library based on pytorch to create
 neural networks for the group O(3).
 """
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2024a'}
+
+builddependencies = [('hatchling', '1.24.2')]
 
 dependencies = [
-    ('CUDA', '12.1.1', '', SYSTEM),
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),
-    ('PyTorch', '2.1.2', versionsuffix),
-    ('sympy', '1.12'),
+    ('CUDA', '12.6.0', '', SYSTEM),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
+    ('PyTorch', '2.7.1', versionsuffix),
+    ('sympy', '1.13.3'),
 ]
 
 exts_list = [
-    ('opt-einsum', '3.3.0', {
+    ('opt-einsum', '3.4.0', {
         'source_tmpl': 'opt_einsum-%(version)s.tar.gz',
-        'checksums': ['59f6475f77bbc37dcf7cd748519c0ec60722e91e63ca114e68821c0c54a46549'],
+        'checksums': ['96ca72f1b886d148241348783498194c577fa30a8faac108586b14f1ba4473ac'],
     }),
     ('opt_einsum_fx', '0.1.4', {
         'checksums': ['7eeb7f91ecb70be65e6179c106ea7f64fc1db6319e3d1289a4518b384f81e74f'],

Diff against e3nn-0.3.3-foss-2023a-CUDA-12.1.1.eb

easybuild/easyconfigs/e/e3nn/e3nn-0.3.3-foss-2023a-CUDA-12.1.1.eb

diff --git a/easybuild/easyconfigs/e/e3nn/e3nn-0.3.3-foss-2023a-CUDA-12.1.1.eb b/easybuild/easyconfigs/e/e3nn/e3nn-0.4.4-foss-2024a-CUDA-12.6.0.eb
index e13cc9525e..f6b1f85acc 100644
--- a/easybuild/easyconfigs/e/e3nn/e3nn-0.3.3-foss-2023a-CUDA-12.1.1.eb
+++ b/easybuild/easyconfigs/e/e3nn/e3nn-0.4.4-foss-2024a-CUDA-12.6.0.eb
@@ -1,7 +1,7 @@
 easyblock = 'PythonBundle'
 
 name = 'e3nn'
-version = '0.3.3'
+version = '0.4.4'
 versionsuffix = '-CUDA-%(cudaver)s'
 
 homepage = 'https://e3nn.org/'
@@ -10,26 +10,28 @@ Euclidean neural networks (e3nn) is a python library based on pytorch to create
 neural networks for the group O(3).
 """
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2024a'}
+
+builddependencies = [('hatchling', '1.24.2')]
 
 dependencies = [
-    ('CUDA', '12.1.1', '', SYSTEM),
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),
-    ('PyTorch', '2.1.2', versionsuffix),
-    ('sympy', '1.12'),
+    ('CUDA', '12.6.0', '', SYSTEM),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
+    ('PyTorch', '2.7.1', versionsuffix),
+    ('sympy', '1.13.3'),
 ]
 
 exts_list = [
-    ('opt-einsum', '3.3.0', {
+    ('opt-einsum', '3.4.0', {
         'source_tmpl': 'opt_einsum-%(version)s.tar.gz',
-        'checksums': ['59f6475f77bbc37dcf7cd748519c0ec60722e91e63ca114e68821c0c54a46549'],
+        'checksums': ['96ca72f1b886d148241348783498194c577fa30a8faac108586b14f1ba4473ac'],
     }),
     ('opt_einsum_fx', '0.1.4', {
         'checksums': ['7eeb7f91ecb70be65e6179c106ea7f64fc1db6319e3d1289a4518b384f81e74f'],
     }),
     (name, version, {
-        'checksums': ['532b34a5644153659253c59943fe4224cd9c3c46ce8a79f1dc7c00afccb44ecb'],
+        'checksums': ['51c91a84c1fb72e7e3600000958fa8caad48f8270937090fb8d0f8bfffbb3525'],
     }),
 ]

Diff against e3nn-0.3.3-foss-2022a-PyTorch-1.13.1-CUDA-11.7.0.eb

easybuild/easyconfigs/e/e3nn/e3nn-0.3.3-foss-2022a-PyTorch-1.13.1-CUDA-11.7.0.eb

diff --git a/easybuild/easyconfigs/e/e3nn/e3nn-0.3.3-foss-2022a-PyTorch-1.13.1-CUDA-11.7.0.eb b/easybuild/easyconfigs/e/e3nn/e3nn-0.4.4-foss-2024a-CUDA-12.6.0.eb
index bdd008be27..f6b1f85acc 100644
--- a/easybuild/easyconfigs/e/e3nn/e3nn-0.3.3-foss-2022a-PyTorch-1.13.1-CUDA-11.7.0.eb
+++ b/easybuild/easyconfigs/e/e3nn/e3nn-0.4.4-foss-2024a-CUDA-12.6.0.eb
@@ -1,9 +1,8 @@
 easyblock = 'PythonBundle'
 
 name = 'e3nn'
-version = '0.3.3'
-local_pytorch_version = '1.13.1'
-versionsuffix = '-PyTorch-' + local_pytorch_version + '-CUDA-%(cudaver)s'
+version = '0.4.4'
+versionsuffix = '-CUDA-%(cudaver)s'
 
 homepage = 'https://e3nn.org/'
 description = """
@@ -11,25 +10,28 @@ Euclidean neural networks (e3nn) is a python library based on pytorch to create
 neural networks for the group O(3).
 """
 
-toolchain = {'name': 'foss', 'version': '2022a'}
+toolchain = {'name': 'foss', 'version': '2024a'}
+
+builddependencies = [('hatchling', '1.24.2')]
 
 dependencies = [
-    ('Python', '3.10.4'),
-    ('SciPy-bundle', '2022.05'),
-    ('CUDA', '11.7.0', '', SYSTEM),
-    ('PyTorch', local_pytorch_version, '-CUDA-%(cudaver)s'),
-    ('sympy', '1.10.1'),
+    ('CUDA', '12.6.0', '', SYSTEM),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
+    ('PyTorch', '2.7.1', versionsuffix),
+    ('sympy', '1.13.3'),
 ]
 
 exts_list = [
-    ('opt_einsum', '3.3.0', {
-        'checksums': ['59f6475f77bbc37dcf7cd748519c0ec60722e91e63ca114e68821c0c54a46549'],
+    ('opt-einsum', '3.4.0', {
+        'source_tmpl': 'opt_einsum-%(version)s.tar.gz',
+        'checksums': ['96ca72f1b886d148241348783498194c577fa30a8faac108586b14f1ba4473ac'],
     }),
     ('opt_einsum_fx', '0.1.4', {
         'checksums': ['7eeb7f91ecb70be65e6179c106ea7f64fc1db6319e3d1289a4518b384f81e74f'],
     }),
     (name, version, {
-        'checksums': ['532b34a5644153659253c59943fe4224cd9c3c46ce8a79f1dc7c00afccb44ecb'],
+        'checksums': ['51c91a84c1fb72e7e3600000958fa8caad48f8270937090fb8d0f8bfffbb3525'],
     }),
 ]

Updated software `MACE-0.3.13-foss-2024a-CUDA-12.6.0.eb`

Diff against MACE-0.3.8-foss-2023a-CUDA-12.1.1-ASE-3.24.0.eb

easybuild/easyconfigs/m/MACE/MACE-0.3.8-foss-2023a-CUDA-12.1.1-ASE-3.24.0.eb

diff --git a/easybuild/easyconfigs/m/MACE/MACE-0.3.8-foss-2023a-CUDA-12.1.1-ASE-3.24.0.eb b/easybuild/easyconfigs/m/MACE/MACE-0.3.13-foss-2024a-CUDA-12.6.0.eb
index 1d37a36785..ec827f1754 100644
--- a/easybuild/easyconfigs/m/MACE/MACE-0.3.8-foss-2023a-CUDA-12.1.1-ASE-3.24.0.eb
+++ b/easybuild/easyconfigs/m/MACE/MACE-0.3.13-foss-2024a-CUDA-12.6.0.eb
@@ -1,63 +1,69 @@
 easyblock = 'PythonBundle'
 
 name = 'MACE'
-version = '0.3.8'
-_ase_version = '3.24.0'
-versionsuffix = f'-CUDA-%(cudaver)s-ASE-{_ase_version}'
-local_pytorch_version = '2.1.2'
+version = '0.3.13'
+versionsuffix = '-CUDA-%(cudaver)s'
 
-homepage = 'https://github.com/ACEsuit/mace/'
-description = "Fast and accurate machine learning interatomic potentials with higher order equivariant message passing."
+homepage = 'https://github.com/ACEsuit/mace'
+description = """
+MACE provides fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
+"""
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 
-builddependencies = [('hatchling', '1.18.0')]
+builddependencies = [('hatchling', '1.24.2')]
 
 dependencies = [
-    ('CUDA', '12.1.1', '', SYSTEM),
-    ('Python', '3.11.3'),
-    ('PyTorch-bundle', '2.1.2', '-CUDA-%(cudaver)s'),
-    ('e3nn', '0.4.4', '-CUDA-%(cudaver)s'),
-    ('SciPy-bundle', '2023.07'),
-    ('ASE', _ase_version),
-    ('GitPython', '3.1.40'),
-    ('tqdm', '4.66.1'),
-    ('orjson', '3.9.15'),
-    ('matplotlib', '3.7.2'),
-    ('PyYAML', '6.0'),
-    ('h5py', '3.9.0'),
-    ('meson-python', '0.13.2'),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
+    ('CUDA', '12.6.0', '', SYSTEM),
+    ('PyTorch', '2.7.1', versionsuffix),
+    ('ASE', '3.23.0'),
+    ('e3nn', '0.4.4', versionsuffix),
+    ('GitPython', '3.1.43'),
+    ('tqdm', '4.66.5'),
+    ('orjson', '3.10.13'),
+    ('h5py', '3.12.1'),
+    ('meson-python', '0.16.0'),
 ]
 
 exts_list = [
-    ('lmdb', '1.6.2', {
-        'checksums': ['d28e3fa59935ff688858760ec52f202ecb8c1089a3f68d1f162ea3078d151e73'],
-    }),
     ('configargparse', '1.7.1', {
         'checksums': ['79c2ddae836a1e5914b71d58e4b9adbd9f7779d4e6351a637b7d2d9b6c46d3d9'],
     }),
-    ('python-hostlist', '2.2.1', {
-        'modulename': 'hostlist',
-        'checksums': ['bbf7ca58835f84c6991084a661b409bc9cb3359c9f71be9b752442ba9225a0a5'],
-    }),
-    ('lightning-utilities', '0.10.1', {
-        'checksums': ['362755023dcf93b8fa519bc002ae41794943a3ffbc5318e40804d36aa14bf1fd'],
-    }),
-    ('torchmetrics', '1.7.3', {
-        'checksums': ['08450a19cdb67ba1608aac0b213e5dc73033e11b60ad4719696ebcede591621e'],
+    ('lmdb', '1.7.2', {
+        'checksums': ['fa386cdd2ab077b119609af5a058106d0698ba3686f6e0c14af027c607db32c2'],
     }),
     ('matscipy', '1.1.1', {
         'checksums': ['2d806d27bfcb99c6e365e0e20cee08e71952ce37b5df3667a1b955dbe26138c2'],
     }),
+    ('opt-einsum', '3.4.0', {
+        'source_tmpl': 'opt_einsum-%(version)s.tar.gz',
+        'checksums': ['96ca72f1b886d148241348783498194c577fa30a8faac108586b14f1ba4473ac'],
+    }),
     ('prettytable', '3.9.0', {
         'checksums': ['f4ed94803c23073a90620b201965e5dc0bccf1760b7a7eaf3158cab8aaffdf34'],
     }),
-    ('torch_ema', '0.3', {
+    ('python-hostlist', '2.2.2', {
+        'modulename': 'hostlist',
+        'source_tmpl': 'python_hostlist-%(version)s.tar.gz',
+        'checksums': ['64fbef20dd9f5834135f8503ac3d35a544c063ea2cb98af88fd512ed16fbaa8a'],
+    }),
+    ('torch-ema', '0.3', {
+        'source_tmpl': 'torch_ema-%(version)s.tar.gz',
         'checksums': ['5a3595405fa311995f01291a1d4a9242d6be08a0fc9db29152ec6cfd586ea414'],
     }),
+    ('lightning-utilities', '0.14.3', {
+        'source_tmpl': 'lightning_utilities-%(version)s.tar.gz',
+        'checksums': ['37e2f83f273890052955a44054382c211a303012ee577619efbaa5df9e65e9f5'],
+    }),
+    ('torchmetrics', '1.7.4', {
+        'checksums': ['506a1a5c7c304cd77ba323ca4b009e46b814fd2be9dcf0f4ccc2e5c0f5b4b0c1'],
+    }),
     ('mace-torch', version, {
         'modulename': 'mace',
-        'checksums': ['2e65c06fa3a4c481d3ed656a2b05d435f4d07494f3b343562918b8508c844406'],
+        'source_tmpl': 'mace_torch-%(version)s.tar.gz',
+        'checksums': ['32b44478cb40ffe625216a81bcbac001165baff1fa9378a47ad50c4550806da5'],
     }),
 ]

Flamefire · 2026-03-11T12:48:01Z

PyTorch 2.7.1 was merged. You might want to update the dependency.

WilleBell · 2026-03-11T17:57:09Z

Test report by @WilleBell
FAILED
Build succeeded for 6 out of 11 (total: 1 hour 14 mins 51 secs) (2 easyconfigs in total)
node250.hydra.os - Linux Rocky Linux 9.7, x86_64, Intel(R) Xeon(R) CPU E5-2650 v4 @ 2.20GHz, 1 x NVIDIA Tesla P100-PCIE-16GB, 580.126.09, Python 3.9.25
See https://gist.github.com/WilleBell/7311345f16a1f30c4f233c799d333ef5 for a full test report.

boegel · 2026-03-12T10:03:43Z

@WilleBell Your test report failed due to:

The End User License Agreement (EULA) for cuDNN is currently not accepted!

You'll need to revise accept-eula in your EasyBuild configuration...

boegel

lgtm

boegel · 2026-03-12T10:28:33Z

Test report by @boegel
SUCCESS
Build succeeded for 2 out of 2 (total: 8 mins 35 secs) (2 easyconfigs in total)
node3903.accelgor.os - Linux RHEL 9.6, x86_64, AMD EPYC 7413 24-Core Processor (zen3), 1 x NVIDIA NVIDIA A100-SXM4-80GB, 590.48.01, Python 3.9.21
See https://gist.github.com/boegel/bdb2b824b461f7e058d8781b8d127d4f for a full test report.

boegel · 2026-03-12T10:29:15Z

@boegelbot please test @ jsc-zen3-a100

boegelbot · 2026-03-12T10:30:08Z

@boegel: 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=23500 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23500 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 10016

Test results coming soon (I hope)...

Details

- notification for comment with ID 4045627569 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 · 2026-03-14T17:44:36Z

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (total: 8 mins 41 secs) (2 easyconfigs in total)
jsczen3g1.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.7, x86_64, AMD EPYC-Milan Processor (zen3), 1 x NVIDIA NVIDIA A100 80GB PCIe, 590.48.01, Python 3.9.25
See https://gist.github.com/boegelbot/52ac83d4c317b176b4ec8f4438dc0c5e for a full test report.

adding easyconfigs: MACE-0.3.13-foss-2024a-CUDA-12.6.0.eb, e3nn-0.4.4…

26975b2

…-foss-2024a-CUDA-12.6.0.eb

WilleBell added new update labels Jul 25, 2025

WilleBell mentioned this pull request Aug 14, 2025

MACE vscentrum/vsc-software-stack#589

Open

boegel added this to the 5.x milestone Aug 18, 2025

WilleBell added the 2024a issues & PRs related to 2024a common toolchains label Oct 16, 2025

Update dependency: PyTorch version

27a166c

github-actions Bot removed the new label Mar 11, 2026

Update dependency version

023650f

boegel approved these changes Mar 12, 2026

View reviewed changes

Provide feedback

Saved searches

Use saved searches to filter your results more quickly

{ai,bio}[foss/2024a] MACE v0.3.13, e3nn v0.4.4 w/ CUDA 12.6.0#23500

{ai,bio}[foss/2024a] MACE v0.3.13, e3nn v0.4.4 w/ CUDA 12.6.0#23500
WilleBell wants to merge 3 commits into
easybuilders:developfrom
WilleBell:20250725174508_new_pr_MACE0313

WilleBell commented Jul 25, 2025 •

edited

Loading

Uh oh!

github-actions Bot commented Jul 25, 2025 •

edited

Loading

Uh oh!

Flamefire commented Mar 11, 2026

Uh oh!

WilleBell commented Mar 11, 2026

Uh oh!

boegel commented Mar 12, 2026

Uh oh!

boegel left a comment

Uh oh!

boegel commented Mar 12, 2026

Uh oh!

boegel commented Mar 12, 2026

Uh oh!

boegelbot commented Mar 12, 2026

Uh oh!

boegelbot commented Mar 14, 2026

Uh oh!

Reviewers

Assignees

Labels

Projects

Milestone

Development

Uh oh!

4 participants

Conversation

WilleBell commented Jul 25, 2025 • edited Loading Uh oh! There was an error while loading. Please reload this page.

Uh oh!

Uh oh!

github-actions Bot commented Jul 25, 2025 • edited Loading Uh oh! There was an error while loading. Please reload this page.

Uh oh!

Updated software e3nn-0.4.4-foss-2024a-CUDA-12.6.0.eb

Updated software MACE-0.3.13-foss-2024a-CUDA-12.6.0.eb

Uh oh!

Flamefire commented Mar 11, 2026

Uh oh!

WilleBell commented Mar 11, 2026

Uh oh!

boegel commented Mar 12, 2026

Uh oh!

boegel left a comment

Choose a reason for hiding this comment

Uh oh!

boegel commented Mar 12, 2026

Uh oh!

boegel commented Mar 12, 2026

Uh oh!

boegelbot commented Mar 12, 2026

Uh oh!

boegelbot commented Mar 14, 2026

Uh oh!

Reviewers

Assignees

Labels

Projects

Milestone

Development

Uh oh!

4 participants

WilleBell commented Jul 25, 2025 •

edited

Loading

github-actions Bot commented Jul 25, 2025 •

edited

Loading

Updated software `e3nn-0.4.4-foss-2024a-CUDA-12.6.0.eb`

Updated software `MACE-0.3.13-foss-2024a-CUDA-12.6.0.eb`