{chem}[foss/2024a] RDKit v2024.03.5 #22166

ThomasHoffmann77 · 2025-01-16T15:17:57Z

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

requires:

github-actions · 2025-01-16T15:19:38Z

Updated software `RDKit-2024.03.5-foss-2024a.eb`

Diff against RDKit-2024.09.4-foss-2024a.eb

easybuild/easyconfigs/r/RDKit/RDKit-2024.09.4-foss-2024a.eb

diff --git a/easybuild/easyconfigs/r/RDKit/RDKit-2024.09.4-foss-2024a.eb b/easybuild/easyconfigs/r/RDKit/RDKit-2024.03.5-foss-2024a.eb
index bf1e4f931b..dcef23421c 100644
--- a/easybuild/easyconfigs/r/RDKit/RDKit-2024.09.4-foss-2024a.eb
+++ b/easybuild/easyconfigs/r/RDKit/RDKit-2024.03.5-foss-2024a.eb
@@ -1,7 +1,7 @@
 easyblock = 'CMakeMake'
 
 name = 'RDKit'
-version = '2024.09.4'
+version = '2024.03.5'
 
 homepage = 'https://www.rdkit.org'
 description = "RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python."
@@ -10,9 +10,17 @@ toolchain = {'name': 'foss', 'version': '2024a'}
 
 source_urls = ['https://github.com/rdkit/rdkit/archive/']
 sources = ['Release_%s.tar.gz' % version.replace('.', '_')]
-
+patches = [
+    # fix failing testUFFAngleConstraints in test pyForceFieldConstraints
+    # by increasing number of Minimzers steps from default (200) to 500 in 
+    # order to allow convergence.
+    # see also: https://github.com/rdkit/rdkit/discussions/7588
+    'RDKit-2024.03.5_relax_pyForceFieldConstraints.patch'
+]
 checksums = [
-    {'Release_2024_09_4.tar.gz': 'a5e8da75aae7e88f3a50d8577f9027c971187492a93a15085f797fe6fef74ad2'},
+    {'Release_2024_03_5.tar.gz': 'b0870aec4dca12da5ee1100a769eaf4c71c3a6f99339f8aa72d30affc068a632'},
+    {'RDKit-2024.03.5_relax_pyForceFieldConstraints.patch':
+     'a988ea722ee88ec293ff079e8d64264ed1d58db4204668809760e29685c55195'},
 ]
 
 builddependencies = [

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-2024.03.5-foss-2024a.eb
index 5af2865d60..dcef23421c 100644
--- a/easybuild/easyconfigs/r/RDKit/RDKit-2024.03.3-foss-2023a.eb
+++ b/easybuild/easyconfigs/r/RDKit/RDKit-2024.03.5-foss-2024a.eb
@@ -1,30 +1,42 @@
 easyblock = 'CMakeMake'
 
 name = 'RDKit'
-version = '2024.03.3'
+version = '2024.03.5'
 
 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('.', '_')]
-checksums = ['52f79c6bf1d446cdb5c86a35de655d96bad0c52a5f4ecbe15f08eaf334e6f76a']
+patches = [
+    # fix failing testUFFAngleConstraints in test pyForceFieldConstraints
+    # by increasing number of Minimzers steps from default (200) to 500 in 
+    # order to allow convergence.
+    # see also: https://github.com/rdkit/rdkit/discussions/7588
+    'RDKit-2024.03.5_relax_pyForceFieldConstraints.patch'
+]
+checksums = [
+    {'Release_2024_03_5.tar.gz': 'b0870aec4dca12da5ee1100a769eaf4c71c3a6f99339f8aa72d30affc068a632'},
+    {'RDKit-2024.03.5_relax_pyForceFieldConstraints.patch':
+     'a988ea722ee88ec293ff079e8d64264ed1d58db4204668809760e29685c55195'},
+]
 
 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', '3.8.0'),
 ]
 
 separate_build_dir = True
@@ -33,22 +45,28 @@ configopts = "-DPy_ENABLE_SHARED=1 -DRDK_INSTALL_STATIC_LIBS=OFF -DRDK_INSTALL_I
 configopts += "-DRDK_BUILD_INCHI_SUPPORT=ON "
 configopts += "-DBOOST_ROOT=$EBROOTBOOST"
 
+_src_dir = '%%(builddir)s/rdkit-Release_%s' % version.replace('.', '_')
+
 # 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 && "
+prebuildopts = "sed -i '22d' %s/rdkit/CMakeLists.txt && " % _src_dir
 
 # 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:${LD_LIBRARY_PATH} && '
-
-# 'ctest' allows to pass additional arguments opposed to 'make test'
-buildopts += 'ctest --output-on-failure'
+pretestopts = 'export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj/lib:${LD_LIBRARY_PATH} &&'
+pretestopts += 'export RDBASE=$PWD && '
+pretestopts += 'export PYTHONPATH=$PWD:$PYTHONPATH &&'
+runtest = True
+
+# generate minimal dist-info:
+_distinfodir = '%(installdir)s/lib/python%(pyshortver)s/site-packages/rdkit-%(version)s.dist-info'
+postinstallcmds = [
+    'mkdir %s' % _distinfodir,
+    'touch %s/METADATA' % _distinfodir,
+    'echo "Name: %%(namelower)s" >> %s/METADATA' % _distinfodir,
+    'echo "Version: %%(version)s" >> %s/METADATA' % _distinfodir,
+]
 
 local_libs = ['Alignment', 'Catalogs', 'ChemicalFeatures', 'ChemReactions', 'ChemTransforms', 'coordgen', 'DataStructs',
               'Depictor', 'Descriptors', 'DistGeometry', 'DistGeomHelpers', 'EigenSolvers', 'FileParsers',
@@ -61,7 +79,10 @@ local_libs = ['Alignment', 'Catalogs', 'ChemicalFeatures', 'ChemReactions', 'Che
 
 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'],
+    '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-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-2024.03.5-foss-2024a.eb
index c922272263..dcef23421c 100644
--- a/easybuild/easyconfigs/r/RDKit/RDKit-2023.03.3-foss-2021a.eb
+++ b/easybuild/easyconfigs/r/RDKit/RDKit-2024.03.5-foss-2024a.eb
@@ -1,58 +1,72 @@
 easyblock = 'CMakeMake'
 
 name = 'RDKit'
-version = '2023.03.3'
+version = '2024.03.5'
 
 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',
+    # fix failing testUFFAngleConstraints in test pyForceFieldConstraints
+    # by increasing number of Minimzers steps from default (200) to 500 in 
+    # order to allow convergence.
+    # see also: https://github.com/rdkit/rdkit/discussions/7588
+    'RDKit-2024.03.5_relax_pyForceFieldConstraints.patch'
 ]
 checksums = [
-    {'Release_2023_03_3.tar.gz': 'bdbf9a2e6988526bfeb8c56ce3cdfe2998d60ac289078e2215374288185e8c8d'},
-    {'RDKit-2021.03.4_skip-broken-test.patch': '45869e01461b66e42c9305f5e8a65f696417e4777c2da60ef81d1e26e57d1b2e'},
+    {'Release_2024_03_5.tar.gz': 'b0870aec4dca12da5ee1100a769eaf4c71c3a6f99339f8aa72d30affc068a632'},
+    {'RDKit-2024.03.5_relax_pyForceFieldConstraints.patch':
+     'a988ea722ee88ec293ff079e8d64264ed1d58db4204668809760e29685c55195'},
 ]
 
-# 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', '3.8.0'),
 ]
 
 separate_build_dir = True
 
 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 "
+configopts += "-DBOOST_ROOT=$EBROOTBOOST"
+
+_src_dir = '%%(builddir)s/rdkit-Release_%s' % version.replace('.', '_')
+
+# ingnore failing test pythonSourceTests - from . import rdBase failing
+prebuildopts = "sed -i '22d' %s/rdkit/CMakeLists.txt && " % _src_dir
 
 # 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 &&'
+runtest = True
 
-# 'ctest' allows to pass additional arguments opposed to 'make test'
-buildopts += 'ctest --output-on-failure'
+# generate minimal dist-info:
+_distinfodir = '%(installdir)s/lib/python%(pyshortver)s/site-packages/rdkit-%(version)s.dist-info'
+postinstallcmds = [
+    'mkdir %s' % _distinfodir,
+    'touch %s/METADATA' % _distinfodir,
+    'echo "Name: %%(namelower)s" >> %s/METADATA' % _distinfodir,
+    'echo "Version: %%(version)s" >> %s/METADATA' % _distinfodir,
+]
 
 local_libs = ['Alignment', 'Catalogs', 'ChemicalFeatures', 'ChemReactions', 'ChemTransforms', 'coordgen', 'DataStructs',
               'Depictor', 'Descriptors', 'DistGeometry', 'DistGeomHelpers', 'EigenSolvers', 'FileParsers',
@@ -65,7 +79,10 @@ local_libs = ['Alignment', 'Catalogs', 'ChemicalFeatures', 'ChemReactions', 'Che
 
 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'],
+    'dirs': [
+        'include/rdkit', 'lib/python%(pyshortver)s/site-packages/rdkit',
+        'lib/python%(pyshortver)s/site-packages/rdkit-%(version)s.dist-info'
+    ],
 }
 
 sanity_check_commands = [

Updated software `RDKit-2024.09.4-foss-2024a.eb`

Diff against RDKit-2024.03.5-foss-2024a.eb

easybuild/easyconfigs/r/RDKit/RDKit-2024.03.5-foss-2024a.eb

diff --git a/easybuild/easyconfigs/r/RDKit/RDKit-2024.03.5-foss-2024a.eb b/easybuild/easyconfigs/r/RDKit/RDKit-2024.09.4-foss-2024a.eb
index dcef23421c..bf1e4f931b 100644
--- a/easybuild/easyconfigs/r/RDKit/RDKit-2024.03.5-foss-2024a.eb
+++ b/easybuild/easyconfigs/r/RDKit/RDKit-2024.09.4-foss-2024a.eb
@@ -1,7 +1,7 @@
 easyblock = 'CMakeMake'
 
 name = 'RDKit'
-version = '2024.03.5'
+version = '2024.09.4'
 
 homepage = 'https://www.rdkit.org'
 description = "RDKit is a collection of cheminformatics and machine-learning software written in C++ and Python."
@@ -10,17 +10,9 @@ toolchain = {'name': 'foss', 'version': '2024a'}
 
 source_urls = ['https://github.com/rdkit/rdkit/archive/']
 sources = ['Release_%s.tar.gz' % version.replace('.', '_')]
-patches = [
-    # fix failing testUFFAngleConstraints in test pyForceFieldConstraints
-    # by increasing number of Minimzers steps from default (200) to 500 in 
-    # order to allow convergence.
-    # see also: https://github.com/rdkit/rdkit/discussions/7588
-    'RDKit-2024.03.5_relax_pyForceFieldConstraints.patch'
-]
+
 checksums = [
-    {'Release_2024_03_5.tar.gz': 'b0870aec4dca12da5ee1100a769eaf4c71c3a6f99339f8aa72d30affc068a632'},
-    {'RDKit-2024.03.5_relax_pyForceFieldConstraints.patch':
-     'a988ea722ee88ec293ff079e8d64264ed1d58db4204668809760e29685c55195'},
+    {'Release_2024_09_4.tar.gz': 'a5e8da75aae7e88f3a50d8577f9027c971187492a93a15085f797fe6fef74ad2'},
 ]
 
 builddependencies = [

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-2024.09.4-foss-2024a.eb
index 5af2865d60..bf1e4f931b 100644
--- a/easybuild/easyconfigs/r/RDKit/RDKit-2024.03.3-foss-2023a.eb
+++ b/easybuild/easyconfigs/r/RDKit/RDKit-2024.09.4-foss-2024a.eb
@@ -1,30 +1,34 @@
 easyblock = 'CMakeMake'
 
 name = 'RDKit'
-version = '2024.03.3'
+version = '2024.09.4'
 
 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('.', '_')]
-checksums = ['52f79c6bf1d446cdb5c86a35de655d96bad0c52a5f4ecbe15f08eaf334e6f76a']
+
+checksums = [
+    {'Release_2024_09_4.tar.gz': 'a5e8da75aae7e88f3a50d8577f9027c971187492a93a15085f797fe6fef74ad2'},
+]
 
 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', '3.8.0'),
 ]
 
 separate_build_dir = True
@@ -33,22 +37,28 @@ configopts = "-DPy_ENABLE_SHARED=1 -DRDK_INSTALL_STATIC_LIBS=OFF -DRDK_INSTALL_I
 configopts += "-DRDK_BUILD_INCHI_SUPPORT=ON "
 configopts += "-DBOOST_ROOT=$EBROOTBOOST"
 
+_src_dir = '%%(builddir)s/rdkit-Release_%s' % version.replace('.', '_')
+
 # 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 && "
+prebuildopts = "sed -i '22d' %s/rdkit/CMakeLists.txt && " % _src_dir
 
 # 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:${LD_LIBRARY_PATH} && '
-
-# 'ctest' allows to pass additional arguments opposed to 'make test'
-buildopts += 'ctest --output-on-failure'
+pretestopts = 'export LD_LIBRARY_PATH=%(builddir)s/easybuild_obj/lib:${LD_LIBRARY_PATH} &&'
+pretestopts += 'export RDBASE=$PWD && '
+pretestopts += 'export PYTHONPATH=$PWD:$PYTHONPATH &&'
+runtest = True
+
+# generate minimal dist-info:
+_distinfodir = '%(installdir)s/lib/python%(pyshortver)s/site-packages/rdkit-%(version)s.dist-info'
+postinstallcmds = [
+    'mkdir %s' % _distinfodir,
+    'touch %s/METADATA' % _distinfodir,
+    'echo "Name: %%(namelower)s" >> %s/METADATA' % _distinfodir,
+    'echo "Version: %%(version)s" >> %s/METADATA' % _distinfodir,
+]
 
 local_libs = ['Alignment', 'Catalogs', 'ChemicalFeatures', 'ChemReactions', 'ChemTransforms', 'coordgen', 'DataStructs',
               'Depictor', 'Descriptors', 'DistGeometry', 'DistGeomHelpers', 'EigenSolvers', 'FileParsers',
@@ -61,7 +71,10 @@ local_libs = ['Alignment', 'Catalogs', 'ChemicalFeatures', 'ChemReactions', 'Che
 
 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'],
+    '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-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-2024.09.4-foss-2024a.eb
index c922272263..bf1e4f931b 100644
--- a/easybuild/easyconfigs/r/RDKit/RDKit-2023.03.3-foss-2021a.eb
+++ b/easybuild/easyconfigs/r/RDKit/RDKit-2024.09.4-foss-2024a.eb
@@ -1,58 +1,64 @@
 easyblock = 'CMakeMake'
 
 name = 'RDKit'
-version = '2023.03.3'
+version = '2024.09.4'
 
 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'},
+    {'Release_2024_09_4.tar.gz': 'a5e8da75aae7e88f3a50d8577f9027c971187492a93a15085f797fe6fef74ad2'},
 ]
 
-# 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', '3.8.0'),
 ]
 
 separate_build_dir = True
 
 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 "
+configopts += "-DBOOST_ROOT=$EBROOTBOOST"
+
+_src_dir = '%%(builddir)s/rdkit-Release_%s' % version.replace('.', '_')
+
+# ingnore failing test pythonSourceTests - from . import rdBase failing
+prebuildopts = "sed -i '22d' %s/rdkit/CMakeLists.txt && " % _src_dir
 
 # 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 &&'
+runtest = True
 
-# 'ctest' allows to pass additional arguments opposed to 'make test'
-buildopts += 'ctest --output-on-failure'
+# generate minimal dist-info:
+_distinfodir = '%(installdir)s/lib/python%(pyshortver)s/site-packages/rdkit-%(version)s.dist-info'
+postinstallcmds = [
+    'mkdir %s' % _distinfodir,
+    'touch %s/METADATA' % _distinfodir,
+    'echo "Name: %%(namelower)s" >> %s/METADATA' % _distinfodir,
+    'echo "Version: %%(version)s" >> %s/METADATA' % _distinfodir,
+]
 
 local_libs = ['Alignment', 'Catalogs', 'ChemicalFeatures', 'ChemReactions', 'ChemTransforms', 'coordgen', 'DataStructs',
               'Depictor', 'Descriptors', 'DistGeometry', 'DistGeomHelpers', 'EigenSolvers', 'FileParsers',
@@ -65,7 +71,10 @@ local_libs = ['Alignment', 'Catalogs', 'ChemicalFeatures', 'ChemReactions', 'Che
 
 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'],
+    'dirs': [
+        'include/rdkit', 'lib/python%(pyshortver)s/site-packages/rdkit',
+        'lib/python%(pyshortver)s/site-packages/rdkit-%(version)s.dist-info'
+    ],
 }
 
 sanity_check_commands = [

…asyconfigs into 20250116161753_new_pr_RDKit2024035

easybuild/easyconfigs/r/RDKit/RDKit-2024.03.5-foss-2024a.eb

remove Boost.Python because we also have Boost.Python-NumPy

run tests at test step

rm 2017.03.2

ThomasHoffmann77 · 2025-01-27T18:12:49Z

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

adding easyconfigs: RDKit-2024.03.5-foss-2024a.eb

1c06220

ThomasHoffmann77 mentioned this pull request Jan 16, 2025

{ai,bio}[foss/2024a] AlphaFold3 v3.0.0.20250109, jax-triton v0.2.0, jaxtyping v0.2.36, dm-tree v0.1.8 w/ CUDA 12.6.0 DRAFT! #22067

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

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

67a969a

…asyconfigs into 20250116161753_new_pr_RDKit2024035

smoors reviewed Jan 24, 2025

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ThomasHoffmann77 and others added 5 commits January 27, 2025 09:37

Update RDKit-2024.03.5-foss-2024a.eb

dcfc49b

remove Boost.Python because we also have Boost.Python-NumPy

Update RDKit-2024.03.5-foss-2024a.eb

d3739d3

run tests at test step

fix pyForceFieldConstraints/testUFFAngleConstraints test

8640ff3

downgrade dependency Pillow 11.0.0 -> 10.4.0

dd9ecd6

Delete easybuild/easyconfigs/r/RDKit/RDKit-2017.03.2-foss-2016b.eb

e230cef

rm 2017.03.2

ThomasHoffmann77 marked this pull request as draft January 27, 2025 18:20

update to v2024.09.4

240d2a6

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{chem}[foss/2024a] RDKit v2024.03.5 #22166

{chem}[foss/2024a] RDKit v2024.03.5 #22166

ThomasHoffmann77 commented Jan 16, 2025 •

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ThomasHoffmann77 commented Jan 27, 2025 •

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{chem}[foss/2024a] RDKit v2024.03.5 #22166

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{chem}[foss/2024a] RDKit v2024.03.5 #22166

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ThomasHoffmann77 commented Jan 16, 2025 • edited Loading

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Updated software RDKit-2024.03.5-foss-2024a.eb

Updated software RDKit-2024.09.4-foss-2024a.eb

ThomasHoffmann77 commented Jan 27, 2025 • edited Loading

ThomasHoffmann77 commented Jan 16, 2025 •

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Updated software `RDKit-2024.03.5-foss-2024a.eb`

Updated software `RDKit-2024.09.4-foss-2024a.eb`

ThomasHoffmann77 commented Jan 27, 2025 •

edited

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