| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2008-2012 University of Bonn
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| 4 | #
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| 5 | # This program is free software: you can redistribute it and/or modify
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| 6 | # it under the terms of the GNU General Public License as published by
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| 7 | # the Free Software Foundation, either version 3 of the License, or
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| 8 | # (at your option) any later version.
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| 9 | #
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| 10 | # This program is distributed in the hope that it will be useful,
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| 11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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| 12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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| 13 | # GNU General Public License for more details.
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| 14 | #
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| 15 | # You should have received a copy of the GNU General Public License
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| 16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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| 17 | #
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| 18 | ### fragment the molecule and check the number of configs
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| 19 |
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| 20 | AT_SETUP([Examples - partial charges for h20])
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| 21 | AT_KEYWORDS([fragmentation automation molecuilder server mpqc example partial charges])
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| 22 |
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| 23 | # check that ports are unique over all tests such that they may run in parallel
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| 24 | WORKERPORT=14015
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| 25 | CONTROLLERPORT=14016
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| 26 | WORKERLISTENPORT=14017
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| 27 |
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| 28 | # start service in background
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| 29 | ${AUTOTEST_PATH}/molecuilder_server --signal 2 --workerport $WORKERPORT --controllerport $CONTROLLERPORT &
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| 30 | server_pid=$!
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| 31 | AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid])
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| 32 |
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| 33 | # enlist a worker to work on jobs
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| 34 | ../../molecuilder_poolworker -v 5 --signal 2 --server 127.0.0.1:${WORKERPORT} --hostname 127.0.0.1 --listen $WORKERLISTENPORT &
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| 35 | worker_pid=$!
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| 36 | AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
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| 37 |
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| 38 | # prepare session script
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| 39 | AT_CHECK([sed -e "s#ABS_TOP_SRCDIR#${abs_top_srcdir}#" -e "s#CONTROLLERPORT#${CONTROLLERPORT}#" ${abs_top_srcdir}/tests/Examples/PartialChargeFitting/pre/session.py >session.py], 0, [stdout], [ignore], [kill $worker_pid $server_pid])
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| 40 |
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| 41 | # use molecuilder to add jobs, wait for their completion and obtain results
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| 42 | AT_CHECK([../../molecuilder --load-session session.py], 0, [stdout], [ignore], [kill $worker_pid $server_pid])
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| 43 |
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| 44 | # send removeall to server such that all workers shutdown
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| 45 | AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
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| 46 | AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
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| 47 | AT_CHECK([kill -s 0 $worker_pid], 1, [ignore], [ignore], [kill $server_pid])
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| 48 |
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| 49 | # check results
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| 50 | AT_CHECK([diff water.particles ${abs_top_srcdir}/tests/Examples/PartialChargeFitting/post/water.particles], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
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| 51 |
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| 52 | # shutdown for server
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| 53 | AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $worker_pid $server_pid])
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| 54 | AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
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| 55 | AT_CHECK([kill -s 0 $server_pid], 1, [ignore], [ignore])
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| 56 |
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| 57 | AT_CLEANUP
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