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use gpu relaxation
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YoshitakaMo committed Feb 8, 2022
1 parent 9454206 commit 1cdee3d
Showing 1 changed file with 5 additions and 1 deletion.
6 changes: 5 additions & 1 deletion update_linux.sh
Original file line number Diff line number Diff line change
@@ -5,7 +5,7 @@ COLABFOLDDIR=$1
if [ ! -d $COLABFOLDDIR/colabfold-conda ]; then
echo "Error! colabfold-conda directory is not present in $COLABFOLDDIR."
exit 1
fi
fi

pushd $COLABFOLDDIR || { echo "${COLABFOLDDIR} is not present." ; exit 1 ; }

@@ -22,4 +22,8 @@ python3.7 -m pip install "colabfold[alphafold] @ git+https://github.com/sokrypto
pushd ${COLABFOLDDIR}/colabfold-conda/lib/python3.7/site-packages/colabfold
sed -i -e "s#props_path = \"stereo_chemical_props.txt\"#props_path = \"${COLABFOLDDIR}/stereo_chemical_props.txt\"#" batch.py
popd
# use gpu relaxation patch
pushd ${COLABFOLDDIR}/colabfold-conda/lib/python3.7/site-packages/alphafold
sed -i -e "s#CPU#CUDA#g" relax/amber_minimize.py
popd
popd

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