mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-11-07 06:33:38 +01:00
48 lines
1.2 KiB
Bash
Executable File
48 lines
1.2 KiB
Bash
Executable File
#!/bin/bash
|
|
|
|
set -e
|
|
set -u
|
|
QMCCHEM_PATH=$PWD
|
|
mkdir -p "${QMCCHEM_PATH}"/bin
|
|
cd "${QMCCHEM_PATH}"/install
|
|
mkdir -p Downloads _build
|
|
|
|
cd "${QMCCHEM_PATH}"
|
|
|
|
if [[ ! -f make.config ]]
|
|
then
|
|
which ifort > /dev/null
|
|
if [[ $? ]]
|
|
then
|
|
cp make.config.ifort make.config
|
|
else
|
|
cp make.config.gfortran make.config
|
|
fi
|
|
fi
|
|
|
|
echo "====================================================================="
|
|
echo "Configuration OK."
|
|
echo "Now, source the qmcchemrc file and build the program:"
|
|
echo ""
|
|
echo "source qmcchemrc"
|
|
echo "make"
|
|
echo ""
|
|
echo "====================================================================="
|
|
|
|
if [[ -f qmcchemrc ]] ; then
|
|
cp qmcchemrc qmcchemrc.bak
|
|
fi
|
|
cat << EOF > qmcchemrc
|
|
# QMC=Chem environment variables
|
|
export QMCCHEM_PATH=${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
|
|
|