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fix installation of RDKit by using -DBoost_NO_BOOST_CMAKE=ON #15051

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merged 1 commit into from
Mar 28, 2022
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fix installation of RDKit by using -DBoost_NO_BOOST_CMAKE=ON #15051

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/r/RDKit/RDKit-2020.03.3-foss-2020a-Python-3.8.2.eb
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Original file line number Diff line number Diff line change
Expand Up @@ -44,10 +44,12 @@ 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_NO_BOOST_CMAKE=ON "

# 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 && '

# 'ctest' allows to pass additional arguments opposed to 'make test'
buildopts += 'ctest --output-on-failure'

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2 changes: 2 additions & 0 deletions easybuild/easyconfigs/r/RDKit/RDKit-2020.03.3-intel-2020a-Python-3.8.2.eb
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Original file line number Diff line number Diff line change
Expand Up @@ -44,10 +44,12 @@ 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_NO_BOOST_CMAKE=ON "

# 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 && '

# 'ctest' allows to pass additional arguments opposed to 'make test'
# Exclude RGroup test on intel - https://github.com/rdkit/rdkit/issues/3291
buildopts += 'ctest --output-on-failure -E RGroup'
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3 changes: 3 additions & 0 deletions easybuild/easyconfigs/r/RDKit/RDKit-2020.09.3-foss-2019b-Python-3.7.4.eb
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Original file line number Diff line number Diff line change
Expand Up @@ -42,12 +42,15 @@ 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_NO_BOOST_CMAKE=ON "

# 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 && '

# 'ctest' allows to pass additional arguments opposed to 'make test'
buildopts += 'ctest --output-on-failure '

# Exclude RGroup test when using Intel compilers - https://github.com/rdkit/rdkit/issues/3291
# buildopts += '-E RGroup'

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