Reflected Generalized Concentration Addition approach for prediction of combined chemical mixtures responses. See `citation` for appropriate citation in using this package.
This was completed in 2023. Apptainer def file copied below for future reference. This def file makes use of the Intel MKL library for roughly 5x faster matrix computations compared to the default R matrix library.
This was completed in 2023. Apptainer def file copied below for future reference. This def file makes use of the Intel MKL library for roughly 5x faster matrix computations compared to the default R matrix library.
BootStrap: docker From: rocker/rstudio:4.3.1 %files Rinstall.R /temp/Rinstall.R
%post export DEBIAN_FRONTEND=noninteractive apt-get -y update apt-get -y install intel-mkl update-alternatives --set liblapack.so.3-x86_64-linux-gnu /usr/lib/x86_64-linux-gnu/libmkl_rt.so update-alternatives --set liblapack.so-x86_64-linux-gnu /usr/lib/x86_64-linux-gnu/libmkl_rt.so update-alternatives --set libblas.so.3-x86_64-linux-gnu /usr/lib/x86_64-linux-gnu/libmkl_rt.so update-alternatives --set libblas.so-x86_64-linux-gnu /usr/lib/x86_64-linux-gnu/libmkl_rt.so locale-gen en_US.UTF-8 apt install -y libcurl4-openssl-dev libssl-dev libxml2-dev libfontconfig1-dev \ libharfbuzz-dev libfribidi-dev libfreetype6-dev libpng-dev libtiff5-dev libjpeg-dev \ libgsl-dev openmpi-bin libopenmpi-dev cmake update-alternatives --install /usr/lib/x86_64-linux-gnu/libblas.so \ libblas.so-x86_64-linux-gnu /usr/lib/x86_64-linux-gnu/libmkl_rt.so 5000 update-alternatives --install /usr/lib/x86_64-linux-gnu/libblas.so.3 \ libblas.so.3-x86_64-linux-gnu /usr/lib/x86_64-linux-gnu/libmkl_rt.so 5000 update-alternatives --install /usr/lib/x86_64-linux-gnu/liblapack.so \ liblapack.so-x86_64-linux-gnu /usr/lib/x86_64-linux-gnu/libmkl_rt.so 5000 update-alternatives --install /usr/lib/x86_64-linux-gnu/liblapack.so.3 \ liblapack.so.3-x86_64-linux-gnu /usr/lib/x86_64-linux-gnu/libmkl_rt.so 5000 Rscript /temp/Rinstall.R
%environment export MKL_THREADING_LAYER=GNU LANG=en_US.UTF-8 LANGUAGE=en_US:en LC_ALL=en_US.UTF-8 export LANG LANGUAGE LC_ALL
%runscript R