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

[WilleBell]

(created using eb --new-pr)

Depends

• {ai}[foss/2024a] PyTorch v2.6.0 w/ CUDA 12.6.0 #23433
• {lib}[GCCcore/13.3.0] orjson v3.10.13 #23438

[github-actions]

Updated software e3nn-0.4.4-foss-2024a-CUDA-12.6.0.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-2024a-CUDA-12.6.0.eb
index e13cc9525e..9d785c09fd 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', '2.6.0', 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..9d785c09fd 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', '2.6.0', 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'],
     }),
 ]
 

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-2024a-CUDA-12.6.0.eb
index 5594cc7c1b..9d785c09fd 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-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/'
@@ -10,25 +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 = [
-    ('CUDA', '11.7.0', '', SYSTEM),
-    ('Python', '3.10.4'),
-    ('SciPy-bundle', '2022.05'),
-    ('PyTorch', '1.12.0', versionsuffix),
-    ('sympy', '1.10.1'),
+    ('CUDA', '12.6.0', '', SYSTEM),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
+    ('PyTorch', '2.6.0', 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'],
     }),
 ]