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|
#!/bin/bash
# Exit on error
set -ev
# source env. variables
source $TRAVIS_BUILD_DIR/travis/nwchem.bashrc
# check if nwchem binary has been cached
if [[ -f "$NWCHEM_EXECUTABLE" ]] ; then
EXTRA_BUILD=0
else
echo 'Cached NWChem binary not found, recompiling'
$TRAVIS_BUILD_DIR/travis/config_nwchem.sh
$TRAVIS_BUILD_DIR/travis/compile_nwchem.sh
EXTRA_BUILD=1
fi
os=`uname`
arch=`uname -m`
export NWCHEM_BASIS_LIBRARY=$TRAVIS_BUILD_DIR/.cachedir/files/libraries/
nprocs=2
do_largeqas=1
if [[ "$EXTRA_BUILD" == "1" ]]; then
do_largeqas=0
fi
if [[ "$os" == "Linux" && "$MPI_IMPL" == "mpich" ]]; then
export MPIRUN_PATH=/usr/bin/mpirun.mpich
fi
if [[ "$os" == "Darwin" && "NWCHEM_MODULES" == "tce" ]]; then
do_largeqas=0
fi
case "$ARMCI_NETWORK" in
MPI-PR)
nprocs=$(( nprocs + 1 ))
case "$os" in
Darwin)
do_largeqas=0
case "$MPI_IMPL" in
openmpi)
export MPIRUN_NPOPT="-mca mpi_yield_when_idle 0 --oversubscribe -np "
;;
esac
;;
esac
;;
SOCKETS)
do_largeqas=0
;;
MPI-MT)
do_largeqas=0
;;
MPI-PT)
do_largeqas=0
;;
MPI3)
case "$os" in
Darwin)
do_largeqas=0
;;
esac
;;
esac
echo === ls binaries cache ===
ls -lrt $TRAVIS_BUILD_DIR/.cachedir/binaries/$NWCHEM_TARGET/ || true
echo =========================
if [[ "$NWCHEM_MODULES" == "tce" ]]; then
cd $TRAVIS_BUILD_DIR/QA && USE_SLEEPLOOP=1 ./runtests.mpi.unix procs $nprocs tce_n2 tce_ccsd_t_h2o tce_h2o_eomcc
cd $TRAVIS_BUILD_DIR/QA && USE_SLEEPLOOP=1 ./runtests.mpi.unix procs $nprocs ducc_be
if [[ "$do_largeqas" == 1 ]]; then
cd $TRAVIS_BUILD_DIR/QA && USE_SLEEPLOOP=1 ./runtests.mpi.unix procs $nprocs tce_ipccsd_f2 tce_eaccsd_ozone
fi
else
cd $TRAVIS_BUILD_DIR/QA && ./runtests.mpi.unix procs $nprocs dft_he2+ prop_mep_gcube
cd $TRAVIS_BUILD_DIR/QA && USE_SLEEPLOOP=1 ./runtests.mpi.unix procs $nprocs cosmo_h2o_dft
if [[ "$USE_SIMINT" != "1" ]] ; then
cd $TRAVIS_BUILD_DIR/QA && USE_SLEEPLOOP=1 ./runtests.mpi.unix procs $nprocs pspw
fi
if [[ "$NWCHEM_MODULES" == "tinyqmpw python" ]]; then
cd $TRAVIS_BUILD_DIR/QA && USE_SLEEPLOOP=1 ./runtests.mpi.unix procs $nprocs pyqa3
fi
if [[ "$do_largeqas" == 1 ]]; then
cd $TRAVIS_BUILD_DIR/QA && USE_SLEEPLOOP=1 ./runtests.mpi.unix procs $nprocs dft_siosi3 h2o_opt
cd $TRAVIS_BUILD_DIR/QA && USE_SLEEPLOOP=1 ./runtests.mpi.unix procs $nprocs tddft_h2o h2o2-response
cd $TRAVIS_BUILD_DIR/QA && USE_SLEEPLOOP=1 ./runtests.mpi.unix procs $nprocs pspw_md
cd $TRAVIS_BUILD_DIR/QA && USE_SLEEPLOOP=1 ./runtests.mpi.unix procs $nprocs ch3radical_unrot
cd $TRAVIS_BUILD_DIR/QA && USE_SLEEPLOOP=1 ./runtests.mpi.unix procs $nprocs n2_ccsd h2mp2 auh2o aump2
cd $TRAVIS_BUILD_DIR/QA && USE_SLEEPLOOP=1 ./runtests.mpi.unix procs $nprocs dft_scan
cd $TRAVIS_BUILD_DIR/QA && USE_SLEEPLOOP=1 ./runtests.mpi.unix procs $nprocs dft_ncap
cd $TRAVIS_BUILD_DIR/QA && USE_SLEEPLOOP=1 ./runtests.mpi.unix procs $nprocs dft_ch3_h2o_revm06
fi
fi
|
