diff --git a/configure.sh b/configure.sh index 5096d7a..641076d 100755 --- a/configure.sh +++ b/configure.sh @@ -29,3 +29,19 @@ echo "make" echo "" echo "=====================================================================" +if [[ -f qmcchemrc ]] ; then + cp qmcchemrc qmcchemrc.bak +fi +cat << EOF > qmcchemrc +# QMC=Chem environment variables +export QMCCHEM_PATH=${QMCCHEM_PATH} +export PATH="\${QMCCHEM_PATH}/bin:\${PATH}" +export LD_LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LD_LIBRARY_PATH}" +export LIBRARY_PATH="\${QMCCHEM_PATH}/lib:\${LIBRARY_PATH}" +export QMCCHEM_MPIRUN="mpirun" +export QMCCHEM_MPIRUN_FLAGS="--bind-to-core" +#export QMCCHEM_NIC=ib0 +source \${QMCCHEM_PATH}/irpf90/bin/irpman +#source \${QMCCHEM_PATH}/EZFIO/Bash/ezfio.sh +EOF +