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Use MKL in NumPy and SciPy #222

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75502e7
Use MKL in NumPy and SciPy
AlexKurek Jan 20, 2025
551b34f
Make it less verbose
AlexKurek Jan 23, 2025
2b95b3d
simpify
AlexKurek Jan 23, 2025
8c2f5a7
Remove numpy and scipy from requirements.txt
AlexKurek Jan 26, 2025
ea9c66b
Fix CI
AlexKurek Jan 26, 2025
4fb1857
Make numpy faster
AlexKurek Jan 29, 2025
7ac0082
Add debug info
AlexKurek Jan 29, 2025
5b4ac05
Add LTO. Its a little faster according to pybench
AlexKurek Jan 30, 2025
f0b022f
Output looks better
AlexKurek Jan 30, 2025
a3ffbda
Add condition
AlexKurek Feb 2, 2025
69c635f
Add scipy
AlexKurek Feb 2, 2025
5bd7028
Update Scipy
AlexKurek Mar 13, 2025
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1 change: 0 additions & 1 deletion requirements.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -112,7 +112,6 @@ ruamel.yaml
SciencePlots
scikit-build
scikit-learn
scipy
seaborn
shapely
sharedarray
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31 changes: 30 additions & 1 deletion singularity/Singularity.intel_mkl
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Expand Up @@ -213,7 +213,35 @@ EOF
rm -rf datashape-0.5.2/

pip install --upgrade pip wheel Cython
pip install "numpy<2"
if [ $MARCH = 'native' ] && [ $MTUNE = 'native' ] && [ $HAS_MKL = true ]; then
wget https://github.com/numpy/numpy/releases/download/v1.26.4/numpy-1.26.4.tar.gz
tar xzf numpy-1.26.4.tar.gz
rm numpy-1.26.4.tar.gz
cd numpy-1.26.4/
pip install . -Csetup-args=-Dblas-order=mkl-dynamic-lp64-iomp -Csetup-args=-Dlapack-order=mkl-dynamic-lp64-iomp -Csetup-args=-Db_lto=true
if [ $DEBUG = true ]; then
pip install pyyaml
python -c 'import numpy; numpy.show_config()'
fi
cd ..
rm -rf numpy-1.26.4/

wget https://github.com/scipy/scipy/releases/download/v1.15.2/scipy-1.15.2.tar.gz
tar xzf scipy-1.15.2.tar.gz
rm scipy-1.15.2.tar.gz
cd scipy-1.15.2/
pip install . -Csetup-args=-Dblas=mkl-dynamic-lp64-iomp -Csetup-args=-Dlapack=mkl-dynamic-lp64-iomp -Csetup-args=-Db_lto=true
if [ $DEBUG = true ]; then
pip install pyyaml
python -c 'import numpy; numpy.show_config()'
fi
cd ..
rm -rf scipy-1.15.2/

export PKG_CONFIG_PATH=$MKLROOT/lib/pkgconfig/
else
pip install "numpy<2" scipy
fi
pip install --no-binary pandas pandas
pip install --no-binary h5py h5py
pip install -r $INSTALLDIR/flocs/requirements.txt
Expand Down Expand Up @@ -741,6 +769,7 @@ EOF
echo export MKLROOT=$MKLROOT >> $INSTALLDIR/init.sh
echo export PATH=\$MKLROOT/bin:\$PATH >> $INSTALLDIR/init.sh
echo export LD_LIBRARY_PATH=\$MKLROOT/lib:\$LD_LIBRARY_PATH >> $INSTALLDIR/init.sh
echo export PKG_CONFIG_PATH=\$PKG_CONFIG_PATH >> $INSTALLDIR/init.sh
fi


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