{bio}[foss/2022a] RFdiffusion v1.1.0 w/ CUDA 11.7.0 by ThomasHoffmann77 · Pull Request #23110 · easybuilders/easybuild-easyconfigs

ThomasHoffmann77 · 2025-06-16T14:39:48Z

(created using eb --new-pr)

reopen #18359

requires:

{ai}[foss/2022a] DGL v1.1.3 w/ CUDA 11.7.0 #20092

lexming

Looks fine, there is just a minor change

easybuild/easyconfigs/r/RFdiffusion/RFdiffusion-1.1.0_setup.patch

github-actions · 2025-06-16T15:00:09Z

Updated software `DGL-1.1.1-foss-2022a-CUDA-11.7.0.eb`

Diff against DGL-1.1.3-foss-2023a-CUDA-12.1.1.eb

easybuild/easyconfigs/d/DGL/DGL-1.1.3-foss-2023a-CUDA-12.1.1.eb

diff --git a/easybuild/easyconfigs/d/DGL/DGL-1.1.3-foss-2023a-CUDA-12.1.1.eb b/easybuild/easyconfigs/d/DGL/DGL-1.1.1-foss-2022a-CUDA-11.7.0.eb
index 2dfef8d19f..7417fbbf36 100644
--- a/easybuild/easyconfigs/d/DGL/DGL-1.1.3-foss-2023a-CUDA-12.1.1.eb
+++ b/easybuild/easyconfigs/d/DGL/DGL-1.1.1-foss-2022a-CUDA-11.7.0.eb
@@ -1,12 +1,7 @@
-# based on DGL-0.9.1-foss-2021a-CUDA-11.3.1 and DGL-1.1.3-foss-2022a-CUDA-11.7.0
-# GKlib-METIS added as module as third-party approach does not build
-# libxsmm set to 'off' so it is using the EasyBuild module
-# update of https://github.com/easybuilders/easybuild-easyconfigs/pull/20092
-
 easyblock = 'CMakeMake'
 
 name = 'DGL'
-version = '1.1.3'
+version = '1.1.1'
 versionsuffix = '-CUDA-%(cudaver)s'
 
 homepage = 'https://www.dgl.ai'
@@ -14,30 +9,29 @@ description = """DGL is an easy-to-use, high performance and scalable Python pac
 DGL is framework agnostic, meaning if a deep graph model is a component of an end-to-end application, the rest
 of the logics can be implemented in any major frameworks, such as PyTorch, Apache MXNet or TensorFlow."""
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2022a'}
+# GCC 10.3.0 vectorizer causes errors in nanoflann on skylake and later
+# and since nanoflann is just a header file we need to turn it off for anything that uses it
+#  TH?  toolchainopts = {'vectorize': False}
 
 github_account = 'dmlc'
 source_urls = [GITHUB_LOWER_SOURCE]
 sources = [
     {
-        'download_filename': 'v%(version)s.tar.gz',
+        'download_filename': '%(version)s.tar.gz',
         'filename': '%(namelower)s-%(version)s.tar.gz',
     },
     {
         'source_urls': ['https://github.com/KarypisLab/METIS/archive'],
-        'download_filename': 'v5.2.1.tar.gz',
-        'filename': 'metis-5.2.1.tar.gz',
+        'download_filename': 'v5.1.1-DistDGL-v0.5.tar.gz',
+        'filename': 'metis-5.1.1-DistDGL-v0.5.tar.gz',
         'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/METIS --strip-components=1 -xf %s",
     },
     {
-        'filename': 'pcg-cpp-428802d.tar.xz',
-        'git_config': {
-            'url': 'https://github.com/imneme',
-            'repo_name': 'pcg-cpp',
-            'commit': '428802d1a5634f96bcd0705fab379ff0113bcf13',
-            'recursive': True,
-        },
-        'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/pcg --strip-components=1 -xf %s",
+        'source_urls': ['https://github.com/KarypisLab/GKlib/archive'],
+        'download_filename': 'METIS-v5.1.1-DistDGL-0.5.tar.gz',
+        'filename': 'GKlib-METIS-v5.1.1-DistDGL-0.5.tar.gz',
+        'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/METIS/GKlib --strip-components=2 -xf %s",
     },
     {
         'filename': 'tensorpipe-20230206.tar.xz',
@@ -50,64 +44,88 @@ sources = [
         'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/tensorpipe --strip-components=1 -xf %s",
     },
     {
-        'filename': 'cccl-c4eda1a.tar.xz',
+        'filename': 'pcg-20220408.tar.xz',
         'git_config': {
-            'url': 'https://github.com/NVIDIA',
-            'repo_name': 'cccl',
-            'commit': 'c4eda1aea304c012270dbd10235e60eaf47bd06f',
+            'url': 'https://github.com/imneme',
+            'repo_name': 'pcg-cpp',
+            'commit': '428802d1a5634f96bcd0705fab379ff0113bcf13',
             'recursive': True,
         },
-        'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/cccl --strip-components=1 -xf %s",
+        'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/pcg --strip-components=1 -xf %s",
     },
+    # requires commit 8009060 due to LIBXSMM_MELTW_FLAG_OPREDUCE_VECS_REDOP_MAX
+    #   -> do not use outdated dependency ver 1.17
     {
-        'filename': 'nanoflann-4c47ca2.tar.xz',
+        'filename': 'libxsmm-20230504.tar.xz',
         'git_config': {
-            'url': 'https://github.com/jlblancoc',
-            'repo_name': 'nanoflann',
-            'commit': '4c47ca200209550c5628c89803591f8a753c8181',
+            'url': 'https://github.com/libxsmm',
+            'repo_name': 'libxsmm',
+            'commit': '80090603e43f6ddc870cc42e1403dd0af07744cc',
             'recursive': True,
         },
-        'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/nanoflann --strip-components=1 -xf %s",
+        'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/libxsmm --strip-components=1 -xf %s",
+    },
+    # DGL really needs cub >= 1.17, CUDA 11.7 only have 1.15
+    {
+        'source_urls': ['https://github.com/NVIDIA/thrust/archive'],
+        'download_filename': '1.17.0.tar.gz',
+        'filename': 'thrust-1.17.0.tar.gz',
+        'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/thrust --strip-components=1 -xf %s",
+    },
+    {
+        'source_urls': ['https://github.com/NVIDIA/cub/archive'],
+        'download_filename': '1.17.0.tar.gz',
+        'filename': 'cub-1.17.0.tar.gz',
+        'extract_cmd':
+            "tar -C %(namelower)s-%(version)s/third_party/thrust/dependencies/cub --strip-components=1 -xf %s",
     },
 ]
 patches = [
     '%(name)s-%(version)s_use_externals_instead_of_submodules.patch',
+    '%(name)s-%(version)s_nanoflanSearchParams.patch'
 ]
 checksums = [
-    {'dgl-1.1.3.tar.gz': 'c45021d77ff2b1fed814a8b91260671167fb4e42b7d5fab2d37faa74ae1dc5b4'},
-    {'metis-5.2.1.tar.gz': '1a4665b2cd07edc2f734e30d7460afb19c1217c2547c2ac7bf6e1848d50aff7a'},
-    {'pcg-cpp-428802d.tar.xz': 'c4633dd4ba3d8ca8170756905dc757464e6798407ebf8bee166226446fb86e60'},
+    {'dgl-1.1.1.tar.gz': '076026a7818f2396056252269d7960c561840bb0fe89494e11f8d6c524891c49'},
+    {'metis-5.1.1-DistDGL-v0.5.tar.gz': 'cedf0b32d32a8496bac7eb078b2b8260fb00ddb8d50c27e4082968a01bc33331'},
+    {'GKlib-METIS-v5.1.1-DistDGL-0.5.tar.gz': '52aa0d383d42360f4faa0ae9537ba2ca348eeab4db5f2dfd6343192d0ff4b833'},
     {'tensorpipe-20230206.tar.xz': '85203179f7970f4274a9f90452616ec534b1f54a87040fc98786d035efb429e4'},
-    {'cccl-c4eda1a.tar.xz': '406298efb6d0cb523c71b076695bddb82a4c93fec67614df582bbb13da0ca92d'},
-    {'nanoflann-4c47ca2.tar.xz': '2a23714197f5b2447d7c04df966c4e6a4010e5a649bfbbf8f2a7d0b30712660c'},
-    {'DGL-1.1.3_use_externals_instead_of_submodules.patch':
-     '89a89f8e540824ce483fbaf1750babf9d40826e40763a899d84c753d9ba18c20'},
+    {'pcg-20220408.tar.xz': 'c4633dd4ba3d8ca8170756905dc757464e6798407ebf8bee166226446fb86e60'},
+    {'libxsmm-20230504.tar.xz': '3539da609a4822b60a1dc84ba54f9872849ed46947274da50b6cd4bcc97b353e'},
+    {'thrust-1.17.0.tar.gz': 'b02aca5d2325e9128ed9d46785b8e72366f758b873b95001f905f22afcf31bbf'},
+    {'cub-1.17.0.tar.gz': '16fd4860ae3196bc3eb08bf5754fa2a9697951ddae36dc9721e6614388893618'},
+    {'DGL-1.1.1_use_externals_instead_of_submodules.patch':
+     'b98bb1b90ea5cb64e492fee3b2390eff4d9901a37c954c39326ce667a0ecdd8e'},
+    {'DGL-1.1.1_nanoflanSearchParams.patch': '82c1414116a95d4efaf99d4025d223af97a4fb87aac471e60a008618edae38bb'},
 ]
 
 builddependencies = [
-    ('CMake', '3.26.3'),
-    ('googletest', '1.13.0'),
+    ('CMake', '3.24.3'),
+    ('googletest', '1.11.0'),
 ]
 
 dependencies = [
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),
-    ('networkx', '3.1'),
-    ('tqdm', '4.66.1'),
+    ('Python', '3.10.4'),
+    ('SciPy-bundle', '2022.05'),
+    ('networkx', '2.8.4'),
+    ('tqdm', '4.64.0'),
     ('DLPack', '0.8'),
     ('DMLC-Core', '0.5'),
     ('Parallel-Hashmap', '1.36'),
-    ('CUDA', '12.1.1', '', SYSTEM),
-    ('NCCL', '2.18.3', versionsuffix),
-    ('PyTorch', '2.1.2', versionsuffix),
-    ('libxsmm', '1.17'),
-    ('GKlib-METIS', '5.1.1'),
+    ('nanoflann', '1.5.0'),
+    # ('libxsmm', '1.17'),  # requires commit 8009060 due to LIBXSMM_MELTW_FLAG_OPREDUCE_VECS_REDOP_MAX
+    ('CUDA', '11.7.0', '', SYSTEM),
+    ('NCCL', '2.12.12', versionsuffix),
+    ('PyTorch', '1.12.0', versionsuffix),
 ]
 
 _copts = [
+    '-DUSE_AVX=OFF',  # AVX + LIBXSMM requires libxsmm tag 1.eol
     '-DBUILD_CPP_TEST=ON',
     '-DUSE_CUDA=ON',  # Must be "ON", as opposed to "1" or so, due to bad CMake code in DGL
-    '-DUSE_LIBXSMM=OFF',
+    '-DUSE_NCCL=ON',
+    '-DUSE_SYSTEM_NCCL=ON',
+    '-DBUILD_WITH_SHARED_NCCL=ON',
+    '-DUSE_FP16=ON',
 ]
 configopts = ' '.join(_copts)
 
@@ -120,13 +138,16 @@ runtest = 'test'
 
 exts_defaultclass = 'PythonPackage'
 exts_default_options = {
+    'easyblock': 'PythonPackage',
     'runtest': True,
 }
+
 exts_list = [
     ('dgl', version, {
+        'installopts': "--use-feature=in-tree-build ",
         'source_tmpl': '%(namelower)s-%(version)s.tar.gz',
         'start_dir': 'python',
-        'checksums': ['c45021d77ff2b1fed814a8b91260671167fb4e42b7d5fab2d37faa74ae1dc5b4'],
+        'checksums': ['076026a7818f2396056252269d7960c561840bb0fe89494e11f8d6c524891c49'],
     }),
 ]

Diff against DGL-0.9.1-foss-2021a-CUDA-11.3.1.eb

easybuild/easyconfigs/d/DGL/DGL-0.9.1-foss-2021a-CUDA-11.3.1.eb

diff --git a/easybuild/easyconfigs/d/DGL/DGL-0.9.1-foss-2021a-CUDA-11.3.1.eb b/easybuild/easyconfigs/d/DGL/DGL-1.1.1-foss-2022a-CUDA-11.7.0.eb
index 4eca7e92af..7417fbbf36 100644
--- a/easybuild/easyconfigs/d/DGL/DGL-0.9.1-foss-2021a-CUDA-11.3.1.eb
+++ b/easybuild/easyconfigs/d/DGL/DGL-1.1.1-foss-2022a-CUDA-11.7.0.eb
@@ -1,7 +1,7 @@
 easyblock = 'CMakeMake'
 
 name = 'DGL'
-version = '0.9.1'
+version = '1.1.1'
 versionsuffix = '-CUDA-%(cudaver)s'
 
 homepage = 'https://www.dgl.ai'
@@ -9,17 +9,17 @@ description = """DGL is an easy-to-use, high performance and scalable Python pac
 DGL is framework agnostic, meaning if a deep graph model is a component of an end-to-end application, the rest
 of the logics can be implemented in any major frameworks, such as PyTorch, Apache MXNet or TensorFlow."""
 
-toolchain = {'name': 'foss', 'version': '2021a'}
+toolchain = {'name': 'foss', 'version': '2022a'}
 # GCC 10.3.0 vectorizer causes errors in nanoflann on skylake and later
 # and since nanoflann is just a header file we need to turn it off for anything that uses it
-toolchainopts = {'vectorize': False}
+#  TH?  toolchainopts = {'vectorize': False}
 
 github_account = 'dmlc'
 source_urls = [GITHUB_LOWER_SOURCE]
 sources = [
     {
         'download_filename': '%(version)s.tar.gz',
-        'filename': SOURCELOWER_TAR_GZ,
+        'filename': '%(namelower)s-%(version)s.tar.gz',
     },
     {
         'source_urls': ['https://github.com/KarypisLab/METIS/archive'],
@@ -31,7 +31,7 @@ sources = [
         'source_urls': ['https://github.com/KarypisLab/GKlib/archive'],
         'download_filename': 'METIS-v5.1.1-DistDGL-0.5.tar.gz',
         'filename': 'GKlib-METIS-v5.1.1-DistDGL-0.5.tar.gz',
-        'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/METIS/GKlib --strip-components=1 -xf %s",
+        'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/METIS/GKlib --strip-components=2 -xf %s",
     },
     {
         'filename': 'tensorpipe-20230206.tar.xz',
@@ -43,7 +43,29 @@ sources = [
         },
         'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/tensorpipe --strip-components=1 -xf %s",
     },
-    # DGL really needs cub >= 1.17, CUDA 11.3 only have 1.11
+    {
+        'filename': 'pcg-20220408.tar.xz',
+        'git_config': {
+            'url': 'https://github.com/imneme',
+            'repo_name': 'pcg-cpp',
+            'commit': '428802d1a5634f96bcd0705fab379ff0113bcf13',
+            'recursive': True,
+        },
+        'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/pcg --strip-components=1 -xf %s",
+    },
+    # requires commit 8009060 due to LIBXSMM_MELTW_FLAG_OPREDUCE_VECS_REDOP_MAX
+    #   -> do not use outdated dependency ver 1.17
+    {
+        'filename': 'libxsmm-20230504.tar.xz',
+        'git_config': {
+            'url': 'https://github.com/libxsmm',
+            'repo_name': 'libxsmm',
+            'commit': '80090603e43f6ddc870cc42e1403dd0af07744cc',
+            'recursive': True,
+        },
+        'extract_cmd': "tar -C %(namelower)s-%(version)s/third_party/libxsmm --strip-components=1 -xf %s",
+    },
+    # DGL really needs cub >= 1.17, CUDA 11.7 only have 1.15
     {
         'source_urls': ['https://github.com/NVIDIA/thrust/archive'],
         'download_filename': '1.17.0.tar.gz',
@@ -60,36 +82,40 @@ sources = [
 ]
 patches = [
     '%(name)s-%(version)s_use_externals_instead_of_submodules.patch',
+    '%(name)s-%(version)s_nanoflanSearchParams.patch'
 ]
 checksums = [
-    '8d26ebb7ed976665bbf5bbd1792d8e6efb13a8fa16e5eb1efed75e07fb982e04',  # dgl-0.9.1.tar.gz
-    'cedf0b32d32a8496bac7eb078b2b8260fb00ddb8d50c27e4082968a01bc33331',  # metis-5.1.1-DistDGL-v0.5.tar.gz
-    '52aa0d383d42360f4faa0ae9537ba2ca348eeab4db5f2dfd6343192d0ff4b833',  # GKlib-METIS-v5.1.1-DistDGL-0.5.tar.gz
-    '85203179f7970f4274a9f90452616ec534b1f54a87040fc98786d035efb429e4',  # tensorpipe-20230206.tar.xz
-    'b02aca5d2325e9128ed9d46785b8e72366f758b873b95001f905f22afcf31bbf',  # thrust-1.17.0.tar.gz
-    '16fd4860ae3196bc3eb08bf5754fa2a9697951ddae36dc9721e6614388893618',  # cub-1.17.0.tar.gz
-    # DGL-0.9.1_use_externals_instead_of_submodules.patch'
-    '4c39420abc09d619de92ca4ee5c4472359b1f5ffe8acd898d4d665bdbeb2ce40',
+    {'dgl-1.1.1.tar.gz': '076026a7818f2396056252269d7960c561840bb0fe89494e11f8d6c524891c49'},
+    {'metis-5.1.1-DistDGL-v0.5.tar.gz': 'cedf0b32d32a8496bac7eb078b2b8260fb00ddb8d50c27e4082968a01bc33331'},
+    {'GKlib-METIS-v5.1.1-DistDGL-0.5.tar.gz': '52aa0d383d42360f4faa0ae9537ba2ca348eeab4db5f2dfd6343192d0ff4b833'},
+    {'tensorpipe-20230206.tar.xz': '85203179f7970f4274a9f90452616ec534b1f54a87040fc98786d035efb429e4'},
+    {'pcg-20220408.tar.xz': 'c4633dd4ba3d8ca8170756905dc757464e6798407ebf8bee166226446fb86e60'},
+    {'libxsmm-20230504.tar.xz': '3539da609a4822b60a1dc84ba54f9872849ed46947274da50b6cd4bcc97b353e'},
+    {'thrust-1.17.0.tar.gz': 'b02aca5d2325e9128ed9d46785b8e72366f758b873b95001f905f22afcf31bbf'},
+    {'cub-1.17.0.tar.gz': '16fd4860ae3196bc3eb08bf5754fa2a9697951ddae36dc9721e6614388893618'},
+    {'DGL-1.1.1_use_externals_instead_of_submodules.patch':
+     'b98bb1b90ea5cb64e492fee3b2390eff4d9901a37c954c39326ce667a0ecdd8e'},
+    {'DGL-1.1.1_nanoflanSearchParams.patch': '82c1414116a95d4efaf99d4025d223af97a4fb87aac471e60a008618edae38bb'},
 ]
 
 builddependencies = [
-    ('CMake', '3.20.1'),
+    ('CMake', '3.24.3'),
     ('googletest', '1.11.0'),
 ]
 
 dependencies = [
-    ('Python', '3.9.5'),
-    ('SciPy-bundle', '2021.05'),
-    ('networkx', '2.5.1'),
-    ('tqdm', '4.61.2'),
-    ('DLPack', '0.3'),
+    ('Python', '3.10.4'),
+    ('SciPy-bundle', '2022.05'),
+    ('networkx', '2.8.4'),
+    ('tqdm', '4.64.0'),
+    ('DLPack', '0.8'),
     ('DMLC-Core', '0.5'),
-    ('Parallel-Hashmap', '1.33'),
-    ('nanoflann', '1.4.0'),
-    ('libxsmm', '1.16.2'),
-    ('CUDA', '11.3.1', '', SYSTEM),
-    ('NCCL', '2.10.3', versionsuffix),
-    ('PyTorch', '1.12.1', versionsuffix),
+    ('Parallel-Hashmap', '1.36'),
+    ('nanoflann', '1.5.0'),
+    # ('libxsmm', '1.17'),  # requires commit 8009060 due to LIBXSMM_MELTW_FLAG_OPREDUCE_VECS_REDOP_MAX
+    ('CUDA', '11.7.0', '', SYSTEM),
+    ('NCCL', '2.12.12', versionsuffix),
+    ('PyTorch', '1.12.0', versionsuffix),
 ]
 
 _copts = [
@@ -118,14 +144,10 @@ exts_default_options = {
 
 exts_list = [
     ('dgl', version, {
-        'source_urls': [GITHUB_LOWER_SOURCE],
-        'sources': {
-            'download_filename': '%(version)s.tar.gz',
-            'filename': SOURCELOWER_TAR_GZ,
-        },
+        'installopts': "--use-feature=in-tree-build ",
+        'source_tmpl': '%(namelower)s-%(version)s.tar.gz',
         'start_dir': 'python',
-        'installopts': '--use-feature=in-tree-build ',
-        'checksums': ['8d26ebb7ed976665bbf5bbd1792d8e6efb13a8fa16e5eb1efed75e07fb982e04'],
+        'checksums': ['076026a7818f2396056252269d7960c561840bb0fe89494e11f8d6c524891c49'],
     }),
 ]

boegel · 2025-06-16T15:09:08Z

Someone please change the PR title to be a bit more meaningful, this is a nightmare when composing release notes 😅

And link to previous PR by mentioning #18359 in PR description

easybuild/easyconfigs/d/DGL/DGL-1.1.1-foss-2022a-CUDA-11.7.0.eb

fix METIS-v{6,5}.1.1-DistDGL-0.5.tar.gz typo

lexming

In EasyBuild 5 we can know use checksums of git repos. Please consider the changes in ThomasHoffmann77#5

ThomasHoffmann77 · 2025-06-18T15:08:34Z

@lexming In #23135 I ported RFdiffusion 1.1.0 to foss/2023a using the merged DGL 1.1.3. If it works, we can close this PR.

lexming · 2025-06-19T13:26:04Z

As you wish, I'm happy to merge this PR once we have checksums for all sources in DGL. But if you prefer to move to 2023a that is also fine. When that other PR is ready, please close this one.

lexming · 2025-06-20T17:30:32Z

@boegelbot please test @ jsc-zen3-a100

boegelbot · 2025-06-20T17:40:10Z

@lexming: 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=23110 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23110 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 6943

Test results coming soon (I hope)...

Details

- notification for comment with ID 2992345972 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 · 2025-06-20T17:45:43Z

Test report by @boegelbot
FAILED
Build succeeded for 2 out of 4 (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/81717f68b528da3013c1199156d59832 for a full test report.

lexming · 2025-06-20T18:54:28Z

@boegelbot please test @ jsc-zen3-a100

boegelbot · 2025-06-20T19:00:09Z

@lexming: 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=23110 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23110 --ntasks=8 --partition=jsczen3g --gres=gpu:1 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 6944

Test results coming soon (I hope)...

Details

- notification for comment with ID 2992540268 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 · 2025-06-20T19:01:49Z

Test report by @boegelbot
FAILED
Build succeeded for 0 out of 2 (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/4fde88a1b4e08e2593f3310d86f70dcb for a full test report.

lexming · 2025-06-21T08:01:37Z

@ThomasHoffmann77 Build failed with the following error in cmake:

CMake Error at CMakeLists.txt:199 (include):
  include could not find requested file:

    /tmp/boegelbot/DGL/1.1.1/foss-2022a-CUDA-11.7.0/dgl-1.1.1/third_party/METIS/GKlib/GKlibSystem.cmake

any idea why that file might be missing?

ThomasHoffmann77 · 2025-06-23T07:40:36Z

@ThomasHoffmann77 Build failed with the following error in cmake:
CMake Error at CMakeLists.txt:199 (include):
  include could not find requested file:

    /tmp/boegelbot/DGL/1.1.1/foss-2022a-CUDA-11.7.0/dgl-1.1.1/third_party/METIS/GKlib/GKlibSystem.cmake
any idea why that file might be missing?

not yet.
I'll try to update RFdiffusion's dependecy from DGL 1.1.1 to 1.1.3 using PR #20092

…_submodules.patch

update dependency DGL 1.1.1->1.1.3; requires update of dep. PyTorch 1.12.0 -> 1.13.1

ThomasHoffmann77 · 2025-06-23T13:12:50Z

Test report by @ThomasHoffmann77
FAILED
Build succeeded for 7 out of 11 (2 easyconfigs in total)
srv-mahamid-01.embl.de - Linux AlmaLinux 8.10, x86_64, AMD EPYC 7513 32-Core Processor, 2 x NVIDIA NVIDIA GeForce RTX 3090, 550.120, Python 3.6.8
See https://gist.github.com/ThomasHoffmann77/9b66ae0b2e62a2918b44d196a1141703 for a full test report.

ThomasHoffmann77 · 2025-06-24T07:08:55Z

Test report by @ThomasHoffmann77
SUCCESS
Build succeeded for 3 out of 3 (2 easyconfigs in total)
srv-mahamid-01.embl.de - Linux AlmaLinux 8.10, x86_64, AMD EPYC 7513 32-Core Processor, 2 x NVIDIA NVIDIA GeForce RTX 3090, 550.120, Python 3.6.8
See https://gist.github.com/ThomasHoffmann77/0506471bba8ccd3445f9100ea2133e3e for a full test report.

…asyconfigs into 20250616163944_new_pr_RFdiffusion110

…usion110

lexming · 2025-07-30T00:10:53Z

easybuild/easyconfigs/r/RFdiffusion/RFdiffusion-1.1.0-foss-2022a-CUDA-11.7.0.eb

-    ('e3nn', '0.3.3', versionsuffix),
    ('wandb', '0.13.4'),
+    ('CUDA', '11.7.0', '', SYSTEM),
+    ('PyTorch-bundle', '1.13.1', versionsuffix),  # same as used in DGL


The tests are failing because the main version of PyTorch in 2022a is 1.12.0. For instance, the non-CUDA version of RFdiffusion (RFdiffusion-1.1.0-foss-2022a.eb) already depends on v1.12.0.
To avoid conflicts, this easyconfig should also use v1.12.0, or add a versionsuffix in the form of PyTorch-1.13.1.

boegel · 2025-10-13T16:41:36Z

No longer relevant since 2022a toolchains are deprecated since foss/2025b was defined, see also https://docs.easybuild.io/policies/toolchains/, so closing...

reopen easybuilders#18359

4551067

github-actions bot added the change label Jun 16, 2025

ThomasHoffmann77 added 2 commits June 16, 2025 16:45

whitespace

20369d2

dgl

55873a1

lexming requested changes Jun 16, 2025

View reviewed changes

easybuild/easyconfigs/r/RFdiffusion/RFdiffusion-1.1.0_setup.patch Outdated Show resolved Hide resolved

github-actions bot added the update label Jun 16, 2025

ThomasHoffmann77 and others added 2 commits June 16, 2025 17:03

Delete easybuild/easyconfigs/r/RFdiffusion/RFdiffusion-1.1.0_setup.patch

7e4ce14

use fix-find-packages.patch instead of setup.patch

49be962

whitespace

27a389d

ThomasHoffmann77 changed the title ~~reopen #18359~~ {bio}[foss/2022a] RFdiffusion v1.1.0, DGL v1.1.1 w/ CUDA 11.7.0; reopen #18359 Jun 16, 2025

ThomasHoffmann77 changed the title ~~{bio}[foss/2022a] RFdiffusion v1.1.0, DGL v1.1.1 w/ CUDA 11.7.0; reopen #18359~~ {bio}[foss/2022a] RFdiffusion v1.1.0, DGL v1.1.1 w/ CUDA 11.7.0 Jun 16, 2025

ThomasHoffmann77 added 2 commits June 16, 2025 17:23

style

e64c472

remove use_pip and others

9cb23a2

ThomasHoffmann77 mentioned this pull request Jun 16, 2025

RFdiffusion-1.1.0-foss-2022a-CUDA-11.7.0.eb with models and missing dependencies #18359

Closed

1 task

ThomasHoffmann77 added 2 commits June 16, 2025 17:49

remove modextrapaths

a9f7dcc

update dep Parallel-Hahsmap

4cd2429

ThomasHoffmann77 requested a review from lexming June 16, 2025 16:19

lexming reviewed Jun 16, 2025

View reviewed changes

easybuild/easyconfigs/d/DGL/DGL-1.1.1-foss-2022a-CUDA-11.7.0.eb Outdated Show resolved Hide resolved

Update DGL-1.1.1-foss-2022a-CUDA-11.7.0.eb

b2d79cf

fix METIS-v{6,5}.1.1-DistDGL-0.5.tar.gz typo

lexming mentioned this pull request Jun 17, 2025

add checksums for sources from git repos in DGL v1.1.1 ThomasHoffmann77/easybuild-easyconfigs#5

Closed

lexming requested changes Jun 17, 2025

View reviewed changes

git_config use tar.xs + add checksums

cf0d53d

ThomasHoffmann77 requested a review from lexming June 20, 2025 17:05

fix checksums in DGL-1.1.1-foss-2022a-CUDA-11.7.0.eb

dd4b8b9

ThomasHoffmann77 added 3 commits June 23, 2025 10:26

Delete easybuild/easyconfigs/d/DGL/DGL-1.1.1-foss-2022a-CUDA-11.7.0.eb

0e8e265

Delete easybuild/easyconfigs/d/DGL/DGL-1.1.1_nanoflanSearchParams.patch

67f3974

Delete easybuild/easyconfigs/d/DGL/DGL-1.1.1_use_externals_instead_of…

f7764bb

…_submodules.patch

github-actions bot removed the update label Jun 23, 2025

Update RFdiffusion-1.1.0-foss-2022a-CUDA-11.7.0.eb

34df728

update dependency DGL 1.1.1->1.1.3; requires update of dep. PyTorch 1.12.0 -> 1.13.1

ThomasHoffmann77 changed the title ~~{bio}[foss/2022a] RFdiffusion v1.1.0, DGL v1.1.1 w/ CUDA 11.7.0~~ {bio}[foss/2022a] RFdiffusion v1.1.0 w/ CUDA 11.7.0 Jun 23, 2025

DGL 1.1.3

d2963ec

lexming and others added 2 commits June 24, 2025 11:37

Merge branch 'develop' of https://github.com/easybuilders/easybuild-e…

6dcc19f

…asyconfigs into 20250616163944_new_pr_RFdiffusion110

Merge branch 'easybuilders:develop' into 20250616163944_new_pr_RFdiff…

763e0af

…usion110

WilleBell mentioned this pull request Jul 2, 2025

{lib}[GCC/11.3.0,GCCcore/11.3.0] DGL v1.1.1, DLPack v0.8, DMLC-Core v0.5, ... w/ Python 3.10.4 #19095

Closed

lexming reviewed Jul 30, 2025

View reviewed changes

Thyre added the 2022a label Aug 18, 2025

boegel closed this Oct 13, 2025

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ThomasHoffmann77 commented Jun 16, 2025 •

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Updated software `DGL-1.1.1-foss-2022a-CUDA-11.7.0.eb`

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