{chem}[foss/2024a] RDKit v2025_03_3

[ThomasHoffmann77]

(created using eb --new-pr)
adapted from PR #21864)

requires:

• {lib}[GCCcore/13.3.0] Catch2 v3.8.0 #22168
• {lib}[GCC/13.3.0,gfbf/2024a] Boost.Python-NumPy v1.85.0, Boost.Python v1.85.0 #22169

[github-actions]

Updated software RDKit-2025_03_3-foss-2024a.eb

Diff against RDKit-2024.03.3-foss-2023a.eb

easybuild/easyconfigs/r/RDKit/RDKit-2024.03.3-foss-2023a.eb

diff --git a/easybuild/easyconfigs/r/RDKit/RDKit-2024.03.3-foss-2023a.eb b/easybuild/easyconfigs/r/RDKit/RDKit-2025_03_3-foss-2024a.eb
index dd0d523519..2ce7a45cd9 100644
--- a/easybuild/easyconfigs/r/RDKit/RDKit-2024.03.3-foss-2023a.eb
+++ b/easybuild/easyconfigs/r/RDKit/RDKit-2025_03_3-foss-2024a.eb
@@ -1,56 +1,64 @@
 easyblock = 'CMakeMake'
 
 name = 'RDKit'
-version = '2024.03.3'
+version = '2025_03_3'
 
 homepage = 'https://www.rdkit.org'
 description = "RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python."
 
-toolchain = {'name': 'foss', 'version': '2023a'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 
 source_urls = ['https://github.com/rdkit/rdkit/archive/']
-sources = ['Release_%s.tar.gz' % version.replace('.', '_')]
-patches = [('rdkit-version.egg-info', '.')]
-checksums = [
-    {'Release_2024_03_3.tar.gz': '52f79c6bf1d446cdb5c86a35de655d96bad0c52a5f4ecbe15f08eaf334e6f76a'},
-    {'rdkit-version.egg-info': 'da8d920372ba1f0b4e909aec5960e72779f569c8a9e8f2a946e8309433921c1e'},
-]
+sources = ['Release_%(version)s.tar.gz']
+checksums = ['b11436e81e72811e31b66deb58fd7e48ece60771b2ccae5527235f4f81f511bd']
 
 builddependencies = [
-    ('CMake', '3.26.3'),
+    ('CMake', '3.29.3'),
     ('Eigen', '3.4.0'),
-    ('pkgconf', '1.9.5'),
+    ('pkgconf', '2.2.0'),
 ]
 dependencies = [
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),
-    ('SQLite', '3.42.0'),
-    ('matplotlib', '3.7.2'),
-    ('Pillow', '10.0.0'),
-    ('Boost.Python', '1.82.0'),
-    ('cairo', '1.17.8'),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
+    ('SQLite', '3.45.3'),
+    ('matplotlib', '3.9.2'),
+    ('Pillow', '10.4.0'),
+    ('Boost.Python-NumPy', '1.85.0'),
+    ('cairo', '1.18.0'),
+    ('Catch2', '2.13.10'),
 ]
 
-configopts = "-DPy_ENABLE_SHARED=1 -DRDK_INSTALL_STATIC_LIBS=OFF -DRDK_INSTALL_INTREE=OFF "
-configopts += "-DRDK_BUILD_INCHI_SUPPORT=ON "
-configopts += "-DBOOST_ROOT=$EBROOTBOOST"
+_config_opts = [
+    '-DPy_ENABLE_SHARED=1',
+    '-DRDK_INSTALL_STATIC_LIBS=OFF',
+    '-DRDK_INSTALL_INTREE=OFF',
+    '-DRDK_BUILD_INCHI_SUPPORT=ON',
+    '-DBOOST_ROOT="$EBROOTBOOST"',
+]
+configopts = ' '.join(_config_opts)
 
-# ingnore failing test pythonSourceTests - from . import rdBase failing
-prebuildopts = "sed -i '22d' %(builddir)s/rdkit-Release_2024_03_3/rdkit/CMakeLists.txt && "
-# ignore failing testUFFAngleConstraints
-# https://github.com/rdkit/rdkit/discussions/7588
-prebuildopts += "sed -i 's/def testUFFAngleConstraints(self):/def ignore_testUFFAngleConstraints(self):/' "
-prebuildopts += "%(builddir)s/rdkit-Release_2024_03_3/Code/ForceField/Wrap/testConstraints.py && "
+_src_dir = '%(builddir)s/rdkit-Release_%(version)s'
 
 # merge source directory into build directory in order to run the tests
-buildopts = '&& cp -RT %(builddir)s/%(namelower)s-*/ ./ && '
-buildopts += 'export RDBASE=$PWD && export PYTHONPATH=$PWD:$PYTHONPATH && '
+buildopts = '&& cp -RT %(builddir)s/%(namelower)s-*/ ./'
 
 # Specify path for libraries so that they are found during the tests when the module is built with --rpath flag.
-buildopts += 'export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj/lib:${LD_LIBRARY_PATH} && '
+pretestopts = 'export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj/lib:${LD_LIBRARY_PATH} && '
+pretestopts += 'export RDBASE=$PWD && '
+pretestopts += 'export PYTHONPATH=$PWD:$PYTHONPATH &&'
 
-# 'ctest' allows to pass additional arguments opposed to 'make test'
-buildopts += 'ctest --output-on-failure'
+runtest = True
+# disable some tests with known issues
+testopts = "-j %(parallel)s -E 'pythonSourceTests|distGeomHelpersCatch|pyGraphMolWrap'"
+
+# generate minimal dist-info:
+_distinfodir = '%(installdir)s/lib/python%(pyshortver)s/site-packages/rdkit-%(version)s.dist-info'
+postinstallcmds = [
+    f'mkdir {_distinfodir}',
+    f'touch {_distinfodir}/METADATA',
+    f'echo "Name: %(namelower)s" >> {_distinfodir}/METADATA',
+    f'echo "Version: %(version)s" >> {_distinfodir}/METADATA',
+]
 
 local_libs = ['Alignment', 'Catalogs', 'ChemicalFeatures', 'ChemReactions', 'ChemTransforms', 'coordgen', 'DataStructs',
               'Depictor', 'Descriptors', 'DistGeometry', 'DistGeomHelpers', 'EigenSolvers', 'FileParsers',
@@ -61,21 +69,16 @@ local_libs = ['Alignment', 'Catalogs', 'ChemicalFeatures', 'ChemReactions', 'Che
               'ScaffoldNetwork', 'ShapeHelpers', 'SimDivPickers', 'SLNParse', 'SmilesParse', 'Subgraphs',
               'SubstructLibrary', 'SubstructMatch', 'Trajectory']
 
-# Install a egg-info file so RDKit is more python friendly
-local_egg_info_src = '%%(builddir)s/rdkit-Release_%s/rdkit-version.egg-info' % version.replace('.', '_')
-local_egg_info_dest = '%(installdir)s/lib/python%(pyshortver)s/site-packages/rdkit-%(version)s.egg-info'
-postinstallcmds = [
-    'sed "s/#RDKit_VERSION#/%%(version)s/" %s > %s' % (local_egg_info_src, local_egg_info_dest),
-]
-
 sanity_check_paths = {
-    'files': ['lib/libRDKit%s.%s' % (x, SHLIB_EXT) for x in local_libs],
-    'dirs': ['include/rdkit', 'lib/python%(pyshortver)s/site-packages/rdkit'],
+    'files': [f'lib/libRDKit{lib}.{SHLIB_EXT}' for lib in local_libs],
+    'dirs': [
+        'include/rdkit', 'lib/python%(pyshortver)s/site-packages/rdkit',
+        'lib/python%(pyshortver)s/site-packages/rdkit-%(version)s.dist-info'
+    ],
 }
 
 sanity_check_commands = [
     "python -c 'import rdkit.rdBase'",
-    """python -c 'import pkg_resources; pkg_resources.get_distribution("rdkit")'""",
 ]
 
 moduleclass = 'chem'

Diff against RDKit-2023.03.3-foss-2021a.eb

easybuild/easyconfigs/r/RDKit/RDKit-2023.03.3-foss-2021a.eb

diff --git a/easybuild/easyconfigs/r/RDKit/RDKit-2023.03.3-foss-2021a.eb b/easybuild/easyconfigs/r/RDKit/RDKit-2025_03_3-foss-2024a.eb
index 4df4e39550..2ce7a45cd9 100644
--- a/easybuild/easyconfigs/r/RDKit/RDKit-2023.03.3-foss-2021a.eb
+++ b/easybuild/easyconfigs/r/RDKit/RDKit-2025_03_3-foss-2024a.eb
@@ -1,58 +1,64 @@
 easyblock = 'CMakeMake'
 
 name = 'RDKit'
-version = '2023.03.3'
+version = '2025_03_3'
 
 homepage = 'https://www.rdkit.org'
 description = "RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python."
 
-toolchain = {'name': 'foss', 'version': '2021a'}
-# avoid failing tests on skylake CPUs. comment out this line when building on CPUs that don't support AVX2
-# see also: https://github.com/rdkit/rdkit/issues/1674
-toolchainopts = {'optarch': 'mavx2', 'cstd': 'c++11'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 
 source_urls = ['https://github.com/rdkit/rdkit/archive/']
-sources = ['Release_%s.tar.gz' % version.replace('.', '_')]
-patches = [
-    'RDKit-2021.03.4_skip-broken-test.patch',
-]
-checksums = [
-    {'Release_2023_03_3.tar.gz': 'bdbf9a2e6988526bfeb8c56ce3cdfe2998d60ac289078e2215374288185e8c8d'},
-    {'RDKit-2021.03.4_skip-broken-test.patch': '45869e01461b66e42c9305f5e8a65f696417e4777c2da60ef81d1e26e57d1b2e'},
-]
+sources = ['Release_%(version)s.tar.gz']
+checksums = ['b11436e81e72811e31b66deb58fd7e48ece60771b2ccae5527235f4f81f511bd']
 
-# Dependencies varies from version to version
-# https://rdkit.readthedocs.io/en/latest/Install.html#installing-prerequisites-from-source
 builddependencies = [
-    ('CMake', '3.20.1'),
-    ('Eigen', '3.3.9'),
-    ('pkg-config', '0.29.2'),
+    ('CMake', '3.29.3'),
+    ('Eigen', '3.4.0'),
+    ('pkgconf', '2.2.0'),
 ]
 dependencies = [
-    ('Python', '3.9.5'),
-    ('SciPy-bundle', '2021.05'),
-    ('SQLite', '3.35.4'),
-    ('matplotlib', '3.4.2'),
-    ('Pillow', '8.2.0'),
-    ('Boost.Python', '1.76.0'),
-    ('cairo', '1.16.0'),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
+    ('SQLite', '3.45.3'),
+    ('matplotlib', '3.9.2'),
+    ('Pillow', '10.4.0'),
+    ('Boost.Python-NumPy', '1.85.0'),
+    ('cairo', '1.18.0'),
+    ('Catch2', '2.13.10'),
 ]
 
-separate_build_dir = True
+_config_opts = [
+    '-DPy_ENABLE_SHARED=1',
+    '-DRDK_INSTALL_STATIC_LIBS=OFF',
+    '-DRDK_INSTALL_INTREE=OFF',
+    '-DRDK_BUILD_INCHI_SUPPORT=ON',
+    '-DBOOST_ROOT="$EBROOTBOOST"',
+]
+configopts = ' '.join(_config_opts)
 
-configopts = "-DPy_ENABLE_SHARED=1 -DRDK_INSTALL_STATIC_LIBS=OFF -DRDK_INSTALL_INTREE=OFF "
-configopts += "-DRDK_BUILD_INCHI_SUPPORT=ON "
-configopts += "-DBoost_INCLUDE_DIR=$EBROOTBOOST/include -DBoost_LIBRARY_DIR_RELEASE=$EBROOTBOOST/lib "
+_src_dir = '%(builddir)s/rdkit-Release_%(version)s'
 
 # merge source directory into build directory in order to run the tests
-buildopts = '&& cp -RT %(builddir)s/%(namelower)s-*/ ./ && '
-buildopts += 'export RDBASE=$PWD && export PYTHONPATH=$PWD:$PYTHONPATH && '
+buildopts = '&& cp -RT %(builddir)s/%(namelower)s-*/ ./'
 
 # Specify path for libraries so that they are found during the tests when the module is built with --rpath flag.
-buildopts += 'export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj/lib:${LD_LIBRARY_PATH} && '
+pretestopts = 'export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj/lib:${LD_LIBRARY_PATH} && '
+pretestopts += 'export RDBASE=$PWD && '
+pretestopts += 'export PYTHONPATH=$PWD:$PYTHONPATH &&'
 
-# 'ctest' allows to pass additional arguments opposed to 'make test'
-buildopts += 'ctest --output-on-failure'
+runtest = True
+# disable some tests with known issues
+testopts = "-j %(parallel)s -E 'pythonSourceTests|distGeomHelpersCatch|pyGraphMolWrap'"
+
+# generate minimal dist-info:
+_distinfodir = '%(installdir)s/lib/python%(pyshortver)s/site-packages/rdkit-%(version)s.dist-info'
+postinstallcmds = [
+    f'mkdir {_distinfodir}',
+    f'touch {_distinfodir}/METADATA',
+    f'echo "Name: %(namelower)s" >> {_distinfodir}/METADATA',
+    f'echo "Version: %(version)s" >> {_distinfodir}/METADATA',
+]
 
 local_libs = ['Alignment', 'Catalogs', 'ChemicalFeatures', 'ChemReactions', 'ChemTransforms', 'coordgen', 'DataStructs',
               'Depictor', 'Descriptors', 'DistGeometry', 'DistGeomHelpers', 'EigenSolvers', 'FileParsers',
@@ -64,8 +70,11 @@ local_libs = ['Alignment', 'Catalogs', 'ChemicalFeatures', 'ChemReactions', 'Che
               'SubstructLibrary', 'SubstructMatch', 'Trajectory']
 
 sanity_check_paths = {
-    'files': ['lib/libRDKit%s.%s' % (x, SHLIB_EXT) for x in local_libs],
-    'dirs': ['include/rdkit', 'lib/python%(pyshortver)s/site-packages/rdkit'],
+    'files': [f'lib/libRDKit{lib}.{SHLIB_EXT}' for lib in local_libs],
+    'dirs': [
+        'include/rdkit', 'lib/python%(pyshortver)s/site-packages/rdkit',
+        'lib/python%(pyshortver)s/site-packages/rdkit-%(version)s.dist-info'
+    ],
 }
 
 sanity_check_commands = [

Diff against RDKit-2022.09.4-foss-2022a.eb

easybuild/easyconfigs/r/RDKit/RDKit-2022.09.4-foss-2022a.eb

diff --git a/easybuild/easyconfigs/r/RDKit/RDKit-2022.09.4-foss-2022a.eb b/easybuild/easyconfigs/r/RDKit/RDKit-2025_03_3-foss-2024a.eb
index 97de97626c..2ce7a45cd9 100644
--- a/easybuild/easyconfigs/r/RDKit/RDKit-2022.09.4-foss-2022a.eb
+++ b/easybuild/easyconfigs/r/RDKit/RDKit-2025_03_3-foss-2024a.eb
@@ -1,58 +1,64 @@
 easyblock = 'CMakeMake'
 
 name = 'RDKit'
-version = '2022.09.4'
+version = '2025_03_3'
 
 homepage = 'https://www.rdkit.org'
 description = "RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python."
 
-toolchain = {'name': 'foss', 'version': '2022a'}
-# avoid failing tests on skylake CPUs. comment out this line when building on CPUs that don't support AVX2
-# see also: https://github.com/rdkit/rdkit/issues/1674
-toolchainopts = {'optarch': 'mavx2', 'cstd': 'c++11'}
+toolchain = {'name': 'foss', 'version': '2024a'}
 
 source_urls = ['https://github.com/rdkit/rdkit/archive/']
-sources = ['Release_%s.tar.gz' % version.replace('.', '_')]
-patches = [
-    'RDKit-2021.03.4_skip-broken-test.patch',
-]
-checksums = [
-    {'Release_2022_09_4.tar.gz': 'edd30682cc3031cf3f2b1a400f453629db332a1018f355cd3f7ff76b2f7f5398'},
-    {'RDKit-2021.03.4_skip-broken-test.patch': '45869e01461b66e42c9305f5e8a65f696417e4777c2da60ef81d1e26e57d1b2e'},
-]
+sources = ['Release_%(version)s.tar.gz']
+checksums = ['b11436e81e72811e31b66deb58fd7e48ece60771b2ccae5527235f4f81f511bd']
 
-# Dependencies varies from version to version
-# https://rdkit.readthedocs.io/en/latest/Install.html#installing-prerequisites-from-source
 builddependencies = [
-    ('CMake', '3.24.3'),
+    ('CMake', '3.29.3'),
     ('Eigen', '3.4.0'),
-    ('pkgconf', '1.8.0'),
+    ('pkgconf', '2.2.0'),
 ]
 dependencies = [
-    ('Python', '3.10.4'),
-    ('SciPy-bundle', '2022.05'),
-    ('SQLite', '3.38.3'),
-    ('matplotlib', '3.5.2'),
-    ('Pillow', '9.1.1'),
-    ('Boost.Python', '1.79.0'),
-    ('cairo', '1.17.4'),
+    ('Python', '3.12.3'),
+    ('SciPy-bundle', '2024.05'),
+    ('SQLite', '3.45.3'),
+    ('matplotlib', '3.9.2'),
+    ('Pillow', '10.4.0'),
+    ('Boost.Python-NumPy', '1.85.0'),
+    ('cairo', '1.18.0'),
+    ('Catch2', '2.13.10'),
 ]
 
-separate_build_dir = True
+_config_opts = [
+    '-DPy_ENABLE_SHARED=1',
+    '-DRDK_INSTALL_STATIC_LIBS=OFF',
+    '-DRDK_INSTALL_INTREE=OFF',
+    '-DRDK_BUILD_INCHI_SUPPORT=ON',
+    '-DBOOST_ROOT="$EBROOTBOOST"',
+]
+configopts = ' '.join(_config_opts)
 
-configopts = "-DPy_ENABLE_SHARED=1 -DRDK_INSTALL_STATIC_LIBS=OFF -DRDK_INSTALL_INTREE=OFF "
-configopts += "-DRDK_BUILD_INCHI_SUPPORT=ON "
-configopts += "-DBoost_INCLUDE_DIR=$EBROOTBOOST/include -DBoost_LIBRARY_DIR_RELEASE=$EBROOTBOOST/lib "
+_src_dir = '%(builddir)s/rdkit-Release_%(version)s'
 
 # merge source directory into build directory in order to run the tests
-buildopts = '&& cp -RT %(builddir)s/%(namelower)s-*/ ./ && '
-buildopts += 'export RDBASE=$PWD && export PYTHONPATH=$PWD:$PYTHONPATH && '
+buildopts = '&& cp -RT %(builddir)s/%(namelower)s-*/ ./'
 
 # Specify path for libraries so that they are found during the tests when the module is built with --rpath flag.
-buildopts += 'export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj/lib:${LD_LIBRARY_PATH} && '
+pretestopts = 'export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj/lib:${LD_LIBRARY_PATH} && '
+pretestopts += 'export RDBASE=$PWD && '
+pretestopts += 'export PYTHONPATH=$PWD:$PYTHONPATH &&'
 
-# 'ctest' allows to pass additional arguments opposed to 'make test'
-buildopts += 'ctest --output-on-failure'
+runtest = True
+# disable some tests with known issues
+testopts = "-j %(parallel)s -E 'pythonSourceTests|distGeomHelpersCatch|pyGraphMolWrap'"
+
+# generate minimal dist-info:
+_distinfodir = '%(installdir)s/lib/python%(pyshortver)s/site-packages/rdkit-%(version)s.dist-info'
+postinstallcmds = [
+    f'mkdir {_distinfodir}',
+    f'touch {_distinfodir}/METADATA',
+    f'echo "Name: %(namelower)s" >> {_distinfodir}/METADATA',
+    f'echo "Version: %(version)s" >> {_distinfodir}/METADATA',
+]
 
 local_libs = ['Alignment', 'Catalogs', 'ChemicalFeatures', 'ChemReactions', 'ChemTransforms', 'coordgen', 'DataStructs',
               'Depictor', 'Descriptors', 'DistGeometry', 'DistGeomHelpers', 'EigenSolvers', 'FileParsers',
@@ -64,8 +70,11 @@ local_libs = ['Alignment', 'Catalogs', 'ChemicalFeatures', 'ChemReactions', 'Che
               'SubstructLibrary', 'SubstructMatch', 'Trajectory']
 
 sanity_check_paths = {
-    'files': ['lib/libRDKit%s.%s' % (x, SHLIB_EXT) for x in local_libs],
-    'dirs': ['include/rdkit', 'lib/python%(pyshortver)s/site-packages/rdkit'],
+    'files': [f'lib/libRDKit{lib}.{SHLIB_EXT}' for lib in local_libs],
+    'dirs': [
+        'include/rdkit', 'lib/python%(pyshortver)s/site-packages/rdkit',
+        'lib/python%(pyshortver)s/site-packages/rdkit-%(version)s.dist-info'
+    ],
 }
 
 sanity_check_commands = [

[ThomasHoffmann77]

TODO: Failing tests on Genoa and Turin:
distGeomHelpersCatch
pyDistGeomHelpers
-> draft

[VRehnberg]

I'm seeing two failures on Intel IceLake one of which is different.

The following tests FAILED:
        150 - distGeomHelpersCatch (Failed)
        199 - pyGraphMolWrap (Failed)

150
This one seems benign

/dev/shm/RDKit/2024.09.4/foss-2024a/rdkit-Release_2024_09_4/Code/GraphMol/DistGeomHelpers/catch_tests.cpp:1018: FAILED:
  CHECK( (minDist - length) < .37 )
with expansion:
  0.37150709497514156 < 0.37

===============================================================================
test cases:    19 |    18 passed | 1 failed
assertions: 12738 | 12737 passed | 1 failed

199
Don't know what this ones about.

FAIL: testSuppliersReadingDirectories (__main__.TestCase.testSuppliersReadingDirectories)
----------------------------------------------------------------------
Traceback (most recent call last):
  File "/dev/shm/RDKit/2024.09.4/foss-2024a/rdkit-Release_2024_09_4/Code/GraphMol/Wrap/rough_test.py", line 6485, in testSuppliersReadingDirectories
    with self.assertRaises(OSError):
AssertionError: OSError not raised

----------------------------------------------------------------------
Ran 278 tests in 5.064s

FAILED (failures=1)
supplier: <class 'rdkit.Chem.rdmolfiles.SmilesMolSupplier'>

[branfosj]

For the distGeomHelpersCatch failure they've relaxed the tolerance on that test: rdkit/rdkit#8148

For testSuppliersReadingDirectories the comment at the start of that test is

    # this is an odd one, basically we need to check that we don't hang
    #  which is pretty much a bad test in my opinion, but YMMV

[VRehnberg]

So distGeomHelpersCatch should be fixed in v2024.09.5 it seems like. The other one I still don't know whats going on. Think this part is the one that is supposed to throw an OSError if filename points to a directory.

[VRehnberg]

v2024.09.5 did solve distGeomHelpersCatch. pyGraphMolWrap seems to have same failure as before, but it doesn't seem to be a big deal to me.

[VRehnberg]

Update, pyGraphMolWrap->testSuppliersReadingDirectories test failure seems to be filesystem related. The test does not fail when installing on /dev/shm but does when installing on our centre storage (Weka). I suspect openAndCheckStream is what has inconsistent behaviour. No idea how to fix this except, but as long as files are good check shouldn't matter.

[jfgrimm]

@boegelbot: please test @ jsc-zen3

[boegelbot]

@jfgrimm: 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=22166 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_22166 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

• exit code: 0
• output:

Submitted batch job 6763

Test results coming soon (I hope)...

Details

- notification for comment with ID 2976750714 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).

[jfgrimm]

Test report by @jfgrimm
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node033.viking2.yor.alces.network - Linux Rocky Linux 8.9, x86_64, AMD EPYC 7643 48-Core Processor, Python 3.6.8
See https://gist.github.com/jfgrimm/1074bbfd81997a224ee6a4e93855217f for a full test report.

[boegelbot]

Test report by @boegelbot
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
jsczen3c2.int.jsc-zen3.fz-juelich.de - Linux Rocky Linux 9.5, x86_64, AMD EPYC-Milan Processor (zen3), Python 3.9.21
See https://gist.github.com/boegelbot/18be78542ff2d309acefbed95ff2995b for a full test report.

[jfgrimm]

lgtm

[jfgrimm]

Test report by @jfgrimm
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
node033.viking2.yor.alces.network - Linux Rocky Linux 8.9, x86_64, AMD EPYC 7643 48-Core Processor, Python 3.6.8
See https://gist.github.com/jfgrimm/553eb4446772284ff3b973e0779fd94f for a full test report.

[jfgrimm]

lgtm