{chem,lib}[foss/2025a,gfbf/2025a] RDKit v2025.03.4, Boost.Python-NumPy v1.88.0 by pavelToman · Pull Request #23366 · easybuilders/easybuild-easyconfigs

pavelToman · 2025-07-09T14:44:07Z

(created using eb --new-pr)
resolves vscentrum/vsc-software-stack#578

…-1.88.0-gfbf-2025a.eb

github-actions · 2025-07-09T14:44:35Z

Updated software `Boost.Python-NumPy-1.88.0-gfbf-2025a.eb`

Diff against Boost.Python-NumPy-1.82.0-gfbf-2023a.eb

easybuild/easyconfigs/b/Boost.Python-NumPy/Boost.Python-NumPy-1.82.0-gfbf-2023a.eb

diff --git a/easybuild/easyconfigs/b/Boost.Python-NumPy/Boost.Python-NumPy-1.82.0-gfbf-2023a.eb b/easybuild/easyconfigs/b/Boost.Python-NumPy/Boost.Python-NumPy-1.88.0-gfbf-2025a.eb
index 6cdff737ed..6ea7202f20 100644
--- a/easybuild/easyconfigs/b/Boost.Python-NumPy/Boost.Python-NumPy-1.82.0-gfbf-2023a.eb
+++ b/easybuild/easyconfigs/b/Boost.Python-NumPy/Boost.Python-NumPy-1.88.0-gfbf-2025a.eb
@@ -1,23 +1,23 @@
 easyblock = 'EB_Boost'
 
 name = 'Boost.Python-NumPy'
-version = '1.82.0'
+version = '1.88.0'
 
 homepage = 'https://boostorg.github.io/python'
 description = """Boost.Python is a C++ library which enables seamless interoperability between C++
  and the Python programming language."""
 
-toolchain = {'name': 'gfbf', 'version': '2023a'}
+toolchain = {'name': 'gfbf', 'version': '2025a'}
 toolchainopts = {'pic': True}
 
 source_urls = ['https://archives.boost.io/release/%(version)s/source/']
 sources = ['boost_%s.tar.gz' % '_'.join(version.split('.'))]
-checksums = ['66a469b6e608a51f8347236f4912e27dc5c60c60d7d53ae9bfe4683316c6f04c']
+checksums = ['3621533e820dcab1e8012afd583c0c73cf0f77694952b81352bf38c1488f9cb4']
 
 dependencies = [
-    ('Boost', version),
-    ('Python', '3.11.3'),
-    ('SciPy-bundle', '2023.07'),
+    ('Boost',  version),
+    ('Python', '3.13.1'),
+    ('SciPy-bundle', '2025.06'),
 ]
 
 only_python_bindings = True

Diff against Boost.Python-NumPy-1.85.0-gfbf-2024a.eb

easybuild/easyconfigs/b/Boost.Python-NumPy/Boost.Python-NumPy-1.85.0-gfbf-2024a.eb

diff --git a/easybuild/easyconfigs/b/Boost.Python-NumPy/Boost.Python-NumPy-1.85.0-gfbf-2024a.eb b/easybuild/easyconfigs/b/Boost.Python-NumPy/Boost.Python-NumPy-1.88.0-gfbf-2025a.eb
index 7cae3f7880..6ea7202f20 100644
--- a/easybuild/easyconfigs/b/Boost.Python-NumPy/Boost.Python-NumPy-1.85.0-gfbf-2024a.eb
+++ b/easybuild/easyconfigs/b/Boost.Python-NumPy/Boost.Python-NumPy-1.88.0-gfbf-2025a.eb
@@ -1,23 +1,23 @@
 easyblock = 'EB_Boost'
 
 name = 'Boost.Python-NumPy'
-version = '1.85.0'
+version = '1.88.0'
 
 homepage = 'https://boostorg.github.io/python'
 description = """Boost.Python is a C++ library which enables seamless interoperability between C++
  and the Python programming language."""
 
-toolchain = {'name': 'gfbf', 'version': '2024a'}
+toolchain = {'name': 'gfbf', 'version': '2025a'}
 toolchainopts = {'pic': True}
 
 source_urls = ['https://archives.boost.io/release/%(version)s/source/']
 sources = ['boost_%s.tar.gz' % '_'.join(version.split('.'))]
-checksums = ['be0d91732d5b0cc6fbb275c7939974457e79b54d6f07ce2e3dfdd68bef883b0b']
+checksums = ['3621533e820dcab1e8012afd583c0c73cf0f77694952b81352bf38c1488f9cb4']
 
 dependencies = [
     ('Boost',  version),
-    ('Python', '3.12.3'),
-    ('SciPy-bundle', '2024.05'),
+    ('Python', '3.13.1'),
+    ('SciPy-bundle', '2025.06'),
 ]
 
 only_python_bindings = True

Diff against Boost.Python-NumPy-1.79.0-foss-2022a.eb

easybuild/easyconfigs/b/Boost.Python-NumPy/Boost.Python-NumPy-1.79.0-foss-2022a.eb

diff --git a/easybuild/easyconfigs/b/Boost.Python-NumPy/Boost.Python-NumPy-1.79.0-foss-2022a.eb b/easybuild/easyconfigs/b/Boost.Python-NumPy/Boost.Python-NumPy-1.88.0-gfbf-2025a.eb
index 84a2c48bef..6ea7202f20 100644
--- a/easybuild/easyconfigs/b/Boost.Python-NumPy/Boost.Python-NumPy-1.79.0-foss-2022a.eb
+++ b/easybuild/easyconfigs/b/Boost.Python-NumPy/Boost.Python-NumPy-1.88.0-gfbf-2025a.eb
@@ -1,23 +1,23 @@
 easyblock = 'EB_Boost'
 
 name = 'Boost.Python-NumPy'
-version = '1.79.0'
+version = '1.88.0'
 
 homepage = 'https://boostorg.github.io/python'
 description = """Boost.Python is a C++ library which enables seamless interoperability between C++
  and the Python programming language."""
 
-toolchain = {'name': 'foss', 'version': '2022a'}
+toolchain = {'name': 'gfbf', 'version': '2025a'}
 toolchainopts = {'pic': True}
 
 source_urls = ['https://archives.boost.io/release/%(version)s/source/']
 sources = ['boost_%s.tar.gz' % '_'.join(version.split('.'))]
-checksums = ['273f1be93238a068aba4f9735a4a2b003019af067b9c183ed227780b8f36062c']
+checksums = ['3621533e820dcab1e8012afd583c0c73cf0f77694952b81352bf38c1488f9cb4']
 
 dependencies = [
     ('Boost',  version),
-    ('Python', '3.10.4'),
-    ('SciPy-bundle', '2022.05'),
+    ('Python', '3.13.1'),
+    ('SciPy-bundle', '2025.06'),
 ]
 
 only_python_bindings = True

Updated software `RDKit-2025.03.4-foss-2025a.eb`

Diff against RDKit-2025.03.3-foss-2024a.eb

easybuild/easyconfigs/r/RDKit/RDKit-2025.03.3-foss-2024a.eb

diff --git a/easybuild/easyconfigs/r/RDKit/RDKit-2025.03.3-foss-2024a.eb b/easybuild/easyconfigs/r/RDKit/RDKit-2025.03.4-foss-2025a.eb
index 51ad6bbeff..f15eff7002 100644
--- a/easybuild/easyconfigs/r/RDKit/RDKit-2025.03.3-foss-2024a.eb
+++ b/easybuild/easyconfigs/r/RDKit/RDKit-2025.03.4-foss-2025a.eb
@@ -1,32 +1,32 @@
 easyblock = 'CMakeMake'
 
 name = 'RDKit'
-version = '2025.03.3'
+version = '2025.03.4'
 _version = version.replace('.', '_')
 
 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': '2024a'}
+toolchain = {'name': 'foss', 'version': '2025a'}
 
 source_urls = ['https://github.com/rdkit/rdkit/archive/']
 sources = [f'Release_{_version}.tar.gz']
-checksums = ['b11436e81e72811e31b66deb58fd7e48ece60771b2ccae5527235f4f81f511bd']
+checksums = ['00f6e4b35d7ab20eadb3efae70913e68521820a99377d5dedc41c6db56e41d72']
 
 builddependencies = [
-    ('CMake', '3.29.3'),
+    ('CMake', '3.31.3'),
     ('Eigen', '3.4.0'),
-    ('pkgconf', '2.2.0'),
+    ('pkgconf', '2.3.0'),
 ]
 dependencies = [
-    ('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'),
+    ('Python', '3.13.1'),
+    ('SciPy-bundle', '2025.06'),
+    ('SQLite', '3.47.2'),
+    ('matplotlib', '3.10.3'),
+    ('Pillow', '11.3.0'),
+    ('Boost.Python-NumPy', '1.88.0'),
+    ('cairo', '1.18.4'),
+    ('Catch2', '3.8.1'),
 ]
 
 _config_opts = [

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-2025.03.4-foss-2025a.eb
index dd0d523519..f15eff7002 100644
--- a/easybuild/easyconfigs/r/RDKit/RDKit-2024.03.3-foss-2023a.eb
+++ b/easybuild/easyconfigs/r/RDKit/RDKit-2025.03.4-foss-2025a.eb
@@ -1,56 +1,65 @@
 easyblock = 'CMakeMake'
 
 name = 'RDKit'
-version = '2024.03.3'
+version = '2025.03.4'
+_version = version.replace('.', '_')
 
 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': '2025a'}
 
 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 = [f'Release_{_version}.tar.gz']
+checksums = ['00f6e4b35d7ab20eadb3efae70913e68521820a99377d5dedc41c6db56e41d72']
 
 builddependencies = [
-    ('CMake', '3.26.3'),
+    ('CMake', '3.31.3'),
     ('Eigen', '3.4.0'),
-    ('pkgconf', '1.9.5'),
+    ('pkgconf', '2.3.0'),
 ]
 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', '3.13.1'),
+    ('SciPy-bundle', '2025.06'),
+    ('SQLite', '3.47.2'),
+    ('matplotlib', '3.10.3'),
+    ('Pillow', '11.3.0'),
+    ('Boost.Python-NumPy', '1.88.0'),
+    ('cairo', '1.18.4'),
+    ('Catch2', '3.8.1'),
 ]
 
-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 = f'%(builddir)s/rdkit-Release_{_version}'
 
 # 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 +70,16 @@ 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-2025.03.4-foss-2025a.eb
index 4df4e39550..f15eff7002 100644
--- a/easybuild/easyconfigs/r/RDKit/RDKit-2023.03.3-foss-2021a.eb
+++ b/easybuild/easyconfigs/r/RDKit/RDKit-2025.03.4-foss-2025a.eb
@@ -1,58 +1,65 @@
 easyblock = 'CMakeMake'
 
 name = 'RDKit'
-version = '2023.03.3'
+version = '2025.03.4'
+_version = version.replace('.', '_')
 
 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': '2025a'}
 
 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 = [f'Release_{_version}.tar.gz']
+checksums = ['00f6e4b35d7ab20eadb3efae70913e68521820a99377d5dedc41c6db56e41d72']
 
-# 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', '3.31.3'),
+    ('Eigen', '3.4.0'),
+    ('pkgconf', '2.3.0'),
 ]
 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', '3.13.1'),
+    ('SciPy-bundle', '2025.06'),
+    ('SQLite', '3.47.2'),
+    ('matplotlib', '3.10.3'),
+    ('Pillow', '11.3.0'),
+    ('Boost.Python-NumPy', '1.88.0'),
+    ('cairo', '1.18.4'),
+    ('Catch2', '3.8.1'),
 ]
 
-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 = f'%(builddir)s/rdkit-Release_{_version}'
 
 # 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 +71,11 @@ 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 = [

pavelToman · 2025-07-09T14:45:51Z

@boegelbot please test @ jsc-zen3

boegelbot · 2025-07-09T14:50:09Z

@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=23366 EB_ARGS= EB_CONTAINER= EB_REPO=easybuild-easyconfigs EB_BRANCH=develop /opt/software/slurm/bin/sbatch --job-name test_PR_23366 --ntasks=8 ~/boegelbot/eb_from_pr_upload_jsc-zen3.sh' executed!

exit code: 0
output:

Submitted batch job 7191

Test results coming soon (I hope)...

Details

- notification for comment with ID 3052943905 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 · 2025-07-09T15:12:38Z

Test report by @boegelbot
SUCCESS
Build succeeded for 2 out of 2 (2 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/879ca686a6a91a06bb1987668b811970 for a full test report.

pavelToman · 2025-07-09T15:44:14Z

Test report by @pavelToman
SUCCESS
Build succeeded for 6 out of 6 (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/09bfdc5fca34f3f2af362817faf5ab7d for a full test report.

pavelToman · 2025-07-10T09:57:59Z

Test report by @pavelToman
SUCCESS
Build succeeded for 2 out of 2 (2 easyconfigs in total)
node4202.shinx.os - Linux RHEL 9.4, x86_64, AMD EPYC 9654 96-Core Processor, Python 3.9.18
See https://gist.github.com/pavelToman/5b0812d0ab00f22e22807b77a68e6be0 for a full test report.

verdurin · 2025-07-25T17:51:45Z

Test report by @verdurin
SUCCESS
Build succeeded for 21 out of 21 (2 easyconfigs in total)
easybuild-el8.cloud.in.bmrc.ox.ac.uk - Linux Rocky Linux 8.10 (Green Obsidian), x86_64, Intel Xeon Processor (Skylake, IBRS), Python 3.11.13
See https://gist.github.com/verdurin/e4e5028fffe1ea70c332e9c720ea69ae for a full test report.

laraPPr

lgtm

laraPPr · 2025-07-29T11:44:15Z

Test report by @laraPPr
SUCCESS
Build succeeded for 5 out of 5 (2 easyconfigs in total)
node3537.doduo.os - Linux RHEL 9.4 (Plow), x86_64, AMD EPYC 7552 48-Core Processor, Python 3.9.18
See https://gist.github.com/laraPPr/a7e7ddc00fee23c78ed79542b37d0da8 for a full test report.

laraPPr · 2025-07-29T11:46:53Z

Going in, thanks @pavelToman!

adding easyconfigs: RDKit-2025.03.4-foss-2025a.eb, Boost.Python-NumPy…

62e4be8

…-1.88.0-gfbf-2025a.eb

pavelToman added the update label Jul 9, 2025

pavelToman mentioned this pull request Jul 9, 2025

updated of Python packages on top of Python 3.13 for courses (Py4Sci) vscentrum/vsc-software-stack#578

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This was referenced Jul 17, 2025

{bio,chem,numlib}[foss/2025a] OpenForceField-Toolkit v0.16.9, Pint v0.24.4, nglview v3.1.4 #23439

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{chem}[foss/2025a] AmberTools v25.2 #23420

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laraPPr approved these changes Jul 29, 2025

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laraPPr added this to the 5.x milestone Jul 29, 2025

laraPPr merged commit 51c9d9e into easybuilders:develop Jul 29, 2025
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laraPPr modified the milestones: 5.x, release after 5.1.1 Jul 29, 2025

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{chem,lib}[foss/2025a,gfbf/2025a] RDKit v2025.03.4, Boost.Python-NumPy v1.88.0#23366

{chem,lib}[foss/2025a,gfbf/2025a] RDKit v2025.03.4, Boost.Python-NumPy v1.88.0#23366
laraPPr merged 1 commit intoeasybuilders:developfrom
pavelToman:20250709164404_new_pr_RDKit2025034

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Updated software Boost.Python-NumPy-1.88.0-gfbf-2025a.eb

Updated software RDKit-2025.03.4-foss-2025a.eb

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pavelToman commented Jul 9, 2025 •

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Updated software `Boost.Python-NumPy-1.88.0-gfbf-2025a.eb`

Updated software `RDKit-2025.03.4-foss-2025a.eb`