install_molpro_conda.sh

# build Molpro using conda toolchain
build_environment=molpro-build
deploy_environment=molpro-build # change this to an existing environment in which you want molpro, if you like

conda create -y -n ${build_environment} cxx-compiler c-compiler fortran-compiler libxml2 mpich mkl-devel eigen cmake git curl wget make
conda activate ${deploy_environment} && deploy_prefix=${CONDA_PREFIX} || exit 1
conda activate ${build_environment}
wget -O - https://github.com/GlobalArrays/ga/releases/download/v5.8.1/ga-5.8.1.tar.gz | tar xzf - 
cd ga-5.8.1 && ./configure --prefix=${CONDA_PREFIX} --with-blas=no --with-lapack=no --with-scalapack=no --disable-f77 --with-mpi-pr && make -j10 && make install && cd .. && rm -rf ga-5.8.1
git clone [email protected]:molpro/molpro
cd molpro
./configure --prefix=${deploy_prefix} CXX=mpicxx && make -j20 && version=$(grep PACKAGE_VERSION build/molpro_config.h|sed -e 's/^.*PACKAGE_VERSION *"//' -e 's/" *$//') && make install && ln -sf ${CONDA_PREFIX}/molpro_${version}/bin/molpro ${CONDA_PREFIX}/bin/molpro