source: tests/integration/FragmentJobs/testsuite-integration-fragmentjobs-vmg-jobs.at@ 1e58bb

#
#    MoleCuilder - creates and alters molecular systems
#    Copyright (C) 2017 Frederik Heber
#
#    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 vmg jobs 

# perform test with PoolWorkers using molecuilder_poolworker
AT_SETUP([Integration - mpqc and vmg fragment jobs])
AT_KEYWORDS([fragmentation automation server poolworker molecuilder_poolworker longrange])

# check that ports are unique over all tests such that they may run in parallel
WORKERPORT=12030
CONTROLLERPORT=12031
WORKERLISTENPORT=12032

# 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_poolworker -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/FragmentJobs/pre/ethane.pdb $molfile], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
AT_CHECK([chmod +rw $molfile], 0)
AT_CHECK([../../molecuilder \
        -i $molfile \
        --bound-in-box "10,0,10,0,0,10" \
        --set-boundary-conditions Wrap Wrap Wrap \
        --select-all-atoms \
        --update-molecules \
        --set-parser-parameters mpqc \
                --parser-parameters "theory=CLHF;basis=3-21G;" \
        --fragment-molecule BondFragment \
                --order 2 \
                --grid-level 3 \
        --fragment-automation \
                --server-address 127.0.0.1 \
                --server-port ${CONTROLLERPORT} \
                --DoLongrange 1 \
        --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 2 BondFragment_LongRangeEnergy.dat | head -n 1 | awk 'function abs(v) {return v < 0.0 ? -v : v}{if (abs(($8+9.740433541)/-9.740433541) > 1e-6) exit 1}'], 0, [ignore], [ignore], [kill $server_pid])
AT_CHECK([tail -n 1 BondFragment_LongRangeEnergy.dat | awk 'function abs(v) {return v < 0.0 ? -v : v}{if (abs($8+3.552713679e-15) > 1e-10) 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