{bio}[foss/2025a] ProteinMPNN v1.0.1-20230627 w/ CUDA 12.8.0

[JarneRenders]

(created using eb --new-pr)

Depends on:

• {ai}[foss/2025a] PyTorch-bundle v2.9.1 w/ CUDA 12.8.0 from wheels #25329

[github-actions]

Updated software ProteinMPNN-1.0.1-20230627-foss-2025a-CUDA-12.8.0.eb

Diff against ProteinMPNN-1.0.1-20230627-foss-2023a-CUDA-12.1.1.eb

easybuild/easyconfigs/p/ProteinMPNN/ProteinMPNN-1.0.1-20230627-foss-2023a-CUDA-12.1.1.eb

diff --git a/easybuild/easyconfigs/p/ProteinMPNN/ProteinMPNN-1.0.1-20230627-foss-2023a-CUDA-12.1.1.eb b/easybuild/easyconfigs/p/ProteinMPNN/ProteinMPNN-1.0.1-20230627-foss-2025a-CUDA-12.8.0.eb
index cbaaee9aac..11e6701a7b 100644
--- a/easybuild/easyconfigs/p/ProteinMPNN/ProteinMPNN-1.0.1-20230627-foss-2023a-CUDA-12.1.1.eb
+++ b/easybuild/easyconfigs/p/ProteinMPNN/ProteinMPNN-1.0.1-20230627-foss-2025a-CUDA-12.8.0.eb
@@ -1,5 +1,3 @@
-# Author: Lara Peeters (UGent)
-
 easyblock = 'Tarball'
 
 name = 'ProteinMPNN'
@@ -13,17 +11,17 @@ described that is widely applicable to current design challenges and shows
 outstanding performance in both in silico and experimental tests.
 """
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2025a'}
 
 github_account = 'dauparas'
 source_urls = [GITHUB_SOURCE]
-sources = [{'download_filename': '%s.tar.gz' % local_commit, 'filename': SOURCE_TAR_GZ}]
+sources = [{'download_filename': f'{local_commit}.tar.gz', 'filename': SOURCE_TAR_GZ}]
 checksums = ['2e11f385074facb06e12496acde80756b34504f0f70bf78714fb07fe9244f398']
 
 dependencies = [
-    ('CUDA', '12.1.1', '', SYSTEM),
-    ('PyTorch', '2.1.2', versionsuffix),
-    ('PyTorch-bundle', '2.1.2', versionsuffix),  # torchaudio, torchvision
+    ('CUDA', '12.8.0', '', SYSTEM),
+    ('PyTorch', '2.9.1', f'{versionsuffix}-whl'),
+    ('PyTorch-bundle', '2.9.1', f'{versionsuffix}-whl'),  # torchaudio, torchvision
 ]
 
 postinstallcmds = [

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-2025a-CUDA-12.8.0.eb
index cf3a408489..11e6701a7b 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-2025a-CUDA-12.8.0.eb
@@ -1,5 +1,3 @@
-# Author: Lara Peeters (UGent)
-
 easyblock = 'Tarball'
 
 name = 'ProteinMPNN'
@@ -13,18 +11,17 @@ 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': '2025a'}
 
 github_account = 'dauparas'
 source_urls = [GITHUB_SOURCE]
-sources = [{'download_filename': '%s.tar.gz' % local_commit, 'filename': SOURCE_TAR_GZ}]
+sources = [{'download_filename': f'{local_commit}.tar.gz', 'filename': SOURCE_TAR_GZ}]
 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', '12.8.0', '', SYSTEM),
+    ('PyTorch', '2.9.1', f'{versionsuffix}-whl'),
+    ('PyTorch-bundle', '2.9.1', f'{versionsuffix}-whl'),  # torchaudio, torchvision
 ]
 
 postinstallcmds = [