{ai}[foss/2023a] MACE v0.3.8 w/ CUDA 12.1.1 by pavelToman · Pull Request #23210 · easybuilders/easybuild-easyconfigs

pavelToman · 2025-06-25T12:04:12Z

(created using eb --new-pr)
resolves vscentrum/vsc-software-stack#574

pavelToman · 2025-06-25T12:37:57Z

@boegelbot please test @ jsc-zen3-a100

EDIT: This will fail - have to ask to test on GPU

boegelbot · 2025-06-25T12:40:08Z

@pavelToman: 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=23210 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23210 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7004

Test results coming soon (I hope)...

Details

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Message to humans: this is just bookkeeping information for me,
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pavelToman · 2025-06-25T12:40:23Z

Test report by @pavelToman
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node4010.donphan.os - Linux RHEL 9.4, x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz, 1 x NVIDIA NVIDIA A2, 570.133.20, Python 3.9.18
See https://gist.github.com/pavelToman/e08ce7c0d539fafbbc39bb28cf18c4be for a full test report.

pavelToman · 2025-06-25T12:40:30Z

Test report by @pavelToman
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node4304.litleo.os - Linux RHEL 9.4, x86_64, AMD EPYC 9454P 48-Core Processor, 1 x NVIDIA NVIDIA H100 NVL, 570.133.20, Python 3.9.18
See https://gist.github.com/pavelToman/4765af746e908afe535d85e024e75960 for a full test report.

github-actions · 2025-06-25T13:27:07Z

Updated software `e3nn-0.4.4-foss-2023a-CUDA-12.1.1.eb`

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-2023a-CUDA-12.1.1.eb
index e13cc9525e..c06f9436ea 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-2023a-CUDA-12.1.1.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/'
@@ -29,7 +29,7 @@ exts_list = [
         '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-2023a-CUDA-12.1.1.eb
index bdd008be27..c06f9436ea 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-2023a-CUDA-12.1.1.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 +10,26 @@ 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': '2023a'}
 
 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', '12.1.1', '', SYSTEM),
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),
+    ('PyTorch', '2.1.2', versionsuffix),
+    ('sympy', '1.12'),
 ]
 
 exts_list = [
-    ('opt_einsum', '3.3.0', {
+    ('opt-einsum', '3.3.0', {
+        'source_tmpl': 'opt_einsum-%(version)s.tar.gz',
         'checksums': ['59f6475f77bbc37dcf7cd748519c0ec60722e91e63ca114e68821c0c54a46549'],
     }),
     ('opt_einsum_fx', '0.1.4', {
         'checksums': ['7eeb7f91ecb70be65e6179c106ea7f64fc1db6319e3d1289a4518b384f81e74f'],
     }),
     (name, version, {
-        'checksums': ['532b34a5644153659253c59943fe4224cd9c3c46ce8a79f1dc7c00afccb44ecb'],
+        'checksums': ['51c91a84c1fb72e7e3600000958fa8caad48f8270937090fb8d0f8bfffbb3525'],
     }),
 ]

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

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

diff --git a/easybuild/easyconfigs/e/e3nn/e3nn-0.3.3-foss-2022a-CUDA-11.7.0.eb b/easybuild/easyconfigs/e/e3nn/e3nn-0.4.4-foss-2023a-CUDA-12.1.1.eb
index 5594cc7c1b..c06f9436ea 100644
--- a/easybuild/easyconfigs/e/e3nn/e3nn-0.3.3-foss-2022a-CUDA-11.7.0.eb
+++ b/easybuild/easyconfigs/e/e3nn/e3nn-0.4.4-foss-2023a-CUDA-12.1.1.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/'
@@ -10,25 +10,26 @@ 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': '2023a'}
 
 dependencies = [
-    ('CUDA', '11.7.0', '', SYSTEM),
-    ('Python', '3.10.4'),
-    ('SciPy-bundle', '2022.05'),
-    ('PyTorch', '1.12.0', versionsuffix),
-    ('sympy', '1.10.1'),
+    ('CUDA', '12.1.1', '', SYSTEM),
+    ('Python', '3.11.3'),
+    ('SciPy-bundle', '2023.07'),
+    ('PyTorch', '2.1.2', versionsuffix),
+    ('sympy', '1.12'),
 ]
 
 exts_list = [
-    ('opt_einsum', '3.3.0', {
+    ('opt-einsum', '3.3.0', {
+        'source_tmpl': 'opt_einsum-%(version)s.tar.gz',
         'checksums': ['59f6475f77bbc37dcf7cd748519c0ec60722e91e63ca114e68821c0c54a46549'],
     }),
     ('opt_einsum_fx', '0.1.4', {
         'checksums': ['7eeb7f91ecb70be65e6179c106ea7f64fc1db6319e3d1289a4518b384f81e74f'],
     }),
     (name, version, {
-        'checksums': ['532b34a5644153659253c59943fe4224cd9c3c46ce8a79f1dc7c00afccb44ecb'],
+        'checksums': ['51c91a84c1fb72e7e3600000958fa8caad48f8270937090fb8d0f8bfffbb3525'],
     }),
 ]

pavelToman · 2025-06-25T13:36:45Z

@boegelbot please test @ jsc-zen3-a100

boegelbot · 2025-06-25T13:40:08Z

@pavelToman: 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=23210 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23210 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7005

Test results coming soon (I hope)...

Details

- notification for comment with ID 3004813222 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 · 2025-06-25T13:47:13Z

Test report by @boegelbot
FAILED
Build succeeded for 1 out of 3 (2 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 3.9.21
See https://gist.github.com/boegelbot/2810df8bfda8a9f67836025a3e4eb10c for a full test report.

pavelToman · 2025-06-25T13:52:54Z

Test report by @pavelToman
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
node4304.litleo.os - Linux RHEL 9.4, x86_64, AMD EPYC 9454P 48-Core Processor, 1 x NVIDIA NVIDIA H100 NVL, 570.133.20, Python 3.9.18
See https://gist.github.com/pavelToman/a1175a805dc120e31524d24127086118 for a full test report.

pavelToman · 2025-06-25T13:59:24Z

Test report by @boegelbot
FAILED
Build succeeded for 1 out of 3 (2 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 3.9.21 See https://gist.github.com/boegelbot/2810df8bfda8a9f67836025a3e4eb10c for a full test report.

Failing on pip check of orjson-3.9.15-GCCcore-12.3.0 - not in this PR
setuptools-rust 1.11.1 requires semantic-version, which is not installed.

pavelToman · 2025-06-25T14:42:06Z

Test report by @pavelToman
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
node4010.donphan.os - Linux RHEL 9.4, x86_64, Intel(R) Xeon(R) Gold 6240 CPU @ 2.60GHz, 1 x NVIDIA NVIDIA A2, 570.133.20, Python 3.9.18
See https://gist.github.com/pavelToman/818e89bb392a7df5bfe3e5f50c7653d3 for a full test report.

pavelToman · 2025-06-25T14:46:16Z

Test report by @pavelToman
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
node4304.litleo.os - Linux RHEL 9.4, x86_64, AMD EPYC 9454P 48-Core Processor, 1 x NVIDIA NVIDIA H100 NVL, 570.133.20, Python 3.9.18
See https://gist.github.com/pavelToman/e267a4ce1189c9bff758a3eb83c17f23 for a full test report.

pavelToman · 2025-06-26T11:09:01Z

Test report by @pavelToman
SUCCESS
Build succeeded for 3 out of 3 (2 easyconfigs in total)
node3305.joltik.os - Linux RHEL 9.4, x86_64, Intel(R) Xeon(R) Gold 6242 CPU @ 2.80GHz, Python 3.9.18
See https://gist.github.com/pavelToman/be60183109922a81268576be7df6a2a8 for a full test report.

pavelToman · 2025-07-11T09:01:55Z

@boegelbot please test @ jsc-zen3-a100

boegelbot · 2025-07-11T09:10:09Z

@pavelToman: 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=23210 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23210 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7224

Test results coming soon (I hope)...

Details

- notification for comment with ID 3061346396 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 · 2025-07-11T09:24:10Z

Test report by @boegelbot
SUCCESS
Build succeeded for 3 out of 3 (2 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 3.9.21
See https://gist.github.com/boegelbot/64b85f9083a99d8cb62574b5747cc874 for a full test report.

laraPPr

lgtm

laraPPr · 2025-08-13T12:06:34Z

Going in, thanks @pavelToman!

smoors · 2025-08-13T14:28:59Z

this broke the test suite, i think you should add a -ASE-3.24.0 versionsuffix. not sure how it slipped through, though.

FAIL: test_dep_versions_per_toolchain (test.easyconfigs.easyconfigs.EasyConfigTest)
Check whether there's only one dependency version per toolchain actively used.
----------------------------------------------------------------------
Traceback (most recent call last):
  File "/home/runner/work/easybuild-easyconfigs/easybuild-easyconfigs/test/easyconfigs/easyconfigs.py", line 910, in test_dep_versions_per_toolchain
    self.fail("Should not have multi-variant dependencies in easyconfigs:\n%s" % multi_dep_vars_msg)
AssertionError: Should not have multi-variant dependencies in easyconfigs:
Found 2 variants of 'ASE' dependency in easyconfigs using '2023a' toolchain generation
* version: 3.22.1; versionsuffix:  as dep for {'PyTorch-Geometric-2.5.0-foss-2023a-PyTorch-2.1.2-CUDA-12.1.1.eb', 'GPAW-24.1.0-intel-2023a.eb', 'nglview-3.1.2-foss-2023a.eb', 'ASAP3-3.13.3-foss-2023a.eb', 'OpenForceField-Toolkit-0.16.0-foss-2023a.eb', 'ASAP3-3.13.2-foss-2023a.eb', 'pyiron-0.5.1-foss-2023a.eb', 'ASAP3-3.13.3-intel-2023a.eb', 'GPAW-23.9.1-foss-2023a.eb', 'PyTorch-Geometric-2.5.0-foss-2023a-PyTorch-2.1.2.eb', 'GPAW-24.1.0-foss-2023a.eb'}
  * version: 3.24.0; versionsuffix:  as dep for {'MACE-0.3.8-foss-2023a-CUDA-12.1.1.eb', 'ASAP3-3.13.7-foss-2023a-ASE-3.24.0.eb', 'GPAW-25.1.0-intel-2023a-ASE-3.24.0.eb', 'GPAW-25.1.0-foss-2023a-ASE-3.24.0.eb', 'ASAP3-3.13.7-intel-2023a-ASE-3.24.0.eb'}

laraPPr · 2025-08-13T14:34:17Z

Was this not supposed to be resolved by the changes that were made to test/easyconfigs/easyconfigs.py in this pr? This is why it passed the test-suite in this pr I think.

smoors · 2025-08-13T14:39:30Z

not sure, i've updated the versionsuffix here, let's see what it gives:

add missing ASE versionsuffix for MACE and remove redundant ASE exception from easyconfigs test suite #23660

smoors · 2025-08-13T15:27:18Z

Was this not supposed to be resolved by the changes that were made to test/easyconfigs/easyconfigs.py in this pr? This is why it passed the test-suite in this pr I think.

we now have ASE as exception both in versionsuffix_deps (for all easyconfigs) and in alt_dep_versions (for this specific MACE easyconfig only), which is redundant due to the first exception. i still don't know why the tests are suddenly failing, but in any case we should probably remove from alt_dep_versions and use a versionsuffix.

edit: done in #23660

adding easyconfigs: MACE-0.3.8-foss-2023a-CUDA-12.1.1.eb

f93ea26

pavelToman added the new label Jun 25, 2025

pavelToman mentioned this pull request Jun 25, 2025

MACE vscentrum/vsc-software-stack#574

Closed

add missing e3nn ec

2078be2

github-actions Bot added the update label Jun 25, 2025

Update easyconfigs.py - add exception for e3nn version for MACE

673ca87

pavelToman and others added 3 commits June 25, 2025 16:04

update deps versions

8fb159a

update ASE version

b305f6e

Update easyconfigs.py - exception for ASE-3.24.0

1dd8782

laraPPr approved these changes Aug 13, 2025

View reviewed changes

laraPPr added this to the 5.x milestone Aug 13, 2025

laraPPr merged commit 3b79f22 into easybuilders:develop Aug 13, 2025
8 checks passed

laraPPr removed this from the 5.x milestone Aug 13, 2025

laraPPr added this to the next release (5.1.2) milestone Aug 13, 2025

boegel mentioned this pull request Aug 13, 2025

add missing ASE versionsuffix for MACE and remove redundant ASE exception from easyconfigs test suite #23660

Merged

orbsmiv mentioned this pull request Sep 5, 2025

MACE and deps bear-rsg/bear-eb#688

Merged

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Updated software e3nn-0.4.4-foss-2023a-CUDA-12.1.1.eb

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pavelToman commented Jun 25, 2025 •

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Updated software `e3nn-0.4.4-foss-2023a-CUDA-12.1.1.eb`

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smoors commented Aug 13, 2025 •

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