source: tests/integration/testsuite-integration-mpqc-jobs.at@ 8e8752

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2008-2012 University of Bonn
#
#    This program is free software: you can redistribute it and/or modify
#    it under the terms of the GNU General Public License as published by
#    the Free Software Foundation, either version 3 of the License, or
#    (at your option) any later version.
#
#    This program is distributed in the hope that it will be useful,
#    but WITHOUT ANY WARRANTY; without even the implied warranty of
#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
#    GNU General Public License for more details.
#
#    You should have received a copy of the GNU General Public License
#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
#
### test mpqc jobs 

# perform test with PoolWorkers using molecuilder_mpqc
AT_SETUP([Integration - fragmentation plus automated fragment calculation via mpqc])
AT_KEYWORDS([fragmentation automation server poolworker molecuilder_mpqc])

# check that ports are unique over all tests such that they may run in parallel
WORKERPORT=2020
CONTROLLERPORT=2021
WORKERLISTENPORT=2022

# start service in background
${AUTOTEST_PATH}/molecuilder_server --workerport $WORKERPORT --controllerport $CONTROLLERPORT &
server_pid=$!
AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid])
AT_CHECK([kill -s 0 $server_pid], 0, [ignore], [ignore], [kill $server_pid])

# enlist a worker to work on jobs
../../molecuilder_mpqc +v 5 ++server 127.0.0.1:${WORKERPORT} ++hostname 127.0.0.1 ++listen $WORKERLISTENPORT &
worker_pid=$!
AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
AT_CHECK([kill -s 0 $worker_pid], 0, [ignore], [ignore], [kill $server_pid $worker_pid])

# create jobs via molecuilder
molfile="ethane.pdb"
AT_CHECK([cp -f ${abs_top_srcdir}/tests/integration/pre/ethane.pdb $molfile], 0)
AT_CHECK([chmod +rw $molfile], 0)
AT_CHECK([../../molecuilder \
        -i $molfile \
        --select-all-atoms \
        --update-molecules \
        --set-parser-parameters mpqc \
                --parser-parameters "theory=CLHF;basis=3-21G;" \
        --fragment-molecule BondFragment \
                --order 2 \
                --grid-level 5 \
        --fragment-automation \
                --server-address 127.0.0.1 \
                --server-port ${CONTROLLERPORT} \
                --DoLongrange 0 \
        --verbose 3 \
        --analyse-fragment-results results.dat], 0, [stdout], [ignore], [kill $server_pid $worker_pid])

# send removeall to server such that all workers shutdown
AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $server_pid $worker_pid])

# check that worker is truely down
AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
AT_CHECK([kill $worker_pid], 1, [ignore], [ignore], [kill $server_pid])

# check number of done jobs
AT_CHECK([fgrep "There are 3 fragments" stdout], 0, [ignore], [ignore], [kill $server_pid])
AT_CHECK([fgrep "There are 1 molecules to consider" stdout], 0, [ignore], [ignore], [kill $server_pid])
AT_CHECK([fgrep "8 atoms selected." stdout], 0, [ignore], [ignore], [kill $server_pid])
AT_CHECK([tail -n 1 BondFragment_Energy.dat | awk '{if ($2!=-78.79298686) exit 1}'], 0, [ignore], [ignore], [kill $server_pid])

# shutdown controller socket 
AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $server_pid])

# check that server is truely down
AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])
AT_CHECK([kill $server_pid], 1, [ignore], [ignore])

AT_CLEANUP