2021.1.0 (latest commit: 2021/5/12 17:52:32 +0100)
#!/bin/sh
GA_VERSION=5.8
GA_ARCHIVE=/home/users/${USER}/Software/GlobalArrays/${GA_VERSION}/ga-${GA_VERSION}.zipMOLPRO_VERSION=2021.1.0
MOLPRO_DIRNAME=Molpro_release
PARALLEL=12
BASEDIR=/home/users/${USER}/Software/Molpro/${MOLPRO_VERSION}
MOLPRO_TARBALL=${BASEDIR}/${MOLPRO_DIRNAME}.tar.gz
PATCH0=${BASEDIR}/work.patch
PATCH1=${BASEDIR}/binput.patch
TOKEN=${BASEDIR}/tokenWORKDIR=/work/users/${USER}
GA_INSTALLDIR=${WORKDIR}/ga-temporary
INSTALLDIR=/local/apl/lx/molpro${MOLPRO_VERSION}#------------------------------------------
umask 0022
ulimit -s unlimitedexport LANG=
export LC_ALL=C
export OMP_NUM_THREADS=1cd $WORKDIR
if [ -d ga-${GA_VERSION} ]; then
mv ga-${GA_VERSION} ga_tmp
rm -rf ga_tmp &
fi
if [ -d ga-temporary ]; then
mv ga-temporary ga_tmp_tmp
rm -rf ga_tmp_tmp &
fi
if [ -d ${MOLPRO_DIRNAME} ]; then
mv ${MOLPRO_DIRNAME} molpro_tmp
rm -rf molpro_tmp &
fimodule purge
module load scl/devtoolset-9
module load mkl/2018.0.4
module load mpi/intelmpi/2018.4.274unzip -q ${GA_ARCHIVE}
#tar zxf ${GA_ARCHIVE}
cd ga-${GA_VERSION}export CFLAGS="-mpc80"
export FFLAGS="-mpc80"
export FCFLAGS="-mpc80"
export CXXFLAGS="-mpc80"export F77=mpif90
export F90=mpif90
export FC=mpif90
export CC=mpicc
export CXX=mpicxx
export MPIF77=mpif90
export MPICC=mpicc
export MPICXX=mpicxx
export GA_FOPT="-O3"
export GA_COPT="-O3"
export GA_CXXOPT="-O3"./autogen.sh
./configure --enable-i8 \
--with-mpi3 \
--prefix=${GA_INSTALLDIR}make -j ${PARALLEL}
make check
make install
cp config.log ${GA_INSTALLDIR}cd ../
tar zxf ${MOLPRO_TARBALL}
cd ${MOLPRO_DIRNAME}patch -p0 < ${PATCH0}
patch -p0 < ${PATCH1}export PATH="${GA_INSTALLDIR}/bin:$PATH" # where ga-config exists
CPPFLAGS="-I${GA_INSTALLDIR}/include" \
LDFLAGS="-L${GA_INSTALLDIR}/lib" \
./configure --prefix=${INSTALLDIR} \
--enable-slatersed -i -e "s/^VERBOSE.*$/VERBOSE=/" CONFIG
make -j ${PARALLEL}
cp $TOKEN lib/.tokenmake tuning
## manually modify tuning parameters!
#sed -i -e "s/tuning-mindgm.*/tuning-mindgm 0001/" \
# -e "s/tuning-mindgc.*/tuning-mindgc 0001/" \
# -e "s/tuning-mindgr.*/tuning-mindgr 0001/" \
# -e "s/tuning-mindgl.*/tuning-mindgl 0001/" \
# -e "s/tuning-mindgv.*/tuning-mindgv 0001/" lib/tuning.rcMOLPRO_OPTIONS="" make quicktest
MOLPRO_OPTIONS=-n2 make test# failed tests: gly2_pnolccsd.test
#make install # do it manually
#install -m 644 lib/.token ${INSTALLDIR}/molpro*/lib # do it manually
#cp -a testjobs ${INSTALLDIR}/molpro*/
#cp -a bench ${INSTALLDIR}/molpro*/