source: tests/JobMarket/testsuite-jobmarket-molecuilderrun.at@ 3f6aac

#
#    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/>.
#
### fragment the molecule and check the number of configs

AT_SETUP([Fragmentation - Automation: MoleCuilder Action])
AT_KEYWORDS([fragmentation automation molecuilder server worker])

# check that ports are unique over all tests such that they may run in parallel
WORKERPORT=11065
CONTROLLERPORT=11066
WORKERLISTENPORT=11067

# create job files for stand-in mpqc
i=0
while test -e ${abs_top_srcdir}/tests/JobMarket/pre/BondFragment`printf %02d $i`.out; do
  nr=`printf %02d $i`
  echo "Creating Job${nr}.in"
  echo "${abs_top_srcdir}/tests/JobMarket/pre/BondFragment${nr}.out" >Job${nr}.in
  ((i+=1))
done

# start service in background
${AUTOTEST_PATH}/molecuilder_server --workerport $WORKERPORT --controllerport $CONTROLLERPORT &
server_pid=$!
AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])

# enlist a worker to work on jobs
${AUTOTEST_PATH}/molecuilder_poolworker -v 5 --signal 2 --server 127.0.0.1:${WORKERPORT} --hostname 127.0.0.1 --listen $WORKERLISTENPORT &
worker_pid=$!
AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid $worker_pid])

# use molecuilder to add jobs, wait for their completion and obtain results
AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/JobMarket/pre/heptan.xyz -v 3 --fragment-automation --fragment-executable "../../mpqc" --fragment-path "${abs_top_srcdir}/tests/JobMarket/pre/" --fragment-jobs Job??.in --server-address 127.0.0.1 --server-port $CONTROLLERPORT], 0, [stdout], [ignore], [kill $server_pid $worker_pid])
AT_CHECK([fgrep "There are 7 fragments" stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
AT_CHECK([fgrep "There are 23 atoms" stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
AT_XFAIL_IF([/bin/true])
AT_CHECK([fgrep "Resulting energy is -279.837" stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
AT_CHECK([fgrep "Resulting forces are" stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
AT_XFAIL_IF([/bin/false])

# removeall to remove workers, then shutdown for server itself
AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [stdout], [ignore], [kill $server_pid $worker_pid])
AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $server_pid $worker_pid])

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

AT_CLEANUP