| 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 - Simple h2o calculation])
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| 21 | AT_KEYWORDS([fragmentation automation molecuilder server mpqc example])
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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=2065
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| 25 | CONTROLLERPORT=2066
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| 26 | WORKERLISTENPORT=2067
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| 27 |
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| 28 | # start service in background
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| 29 | ${AUTOTEST_PATH}/Server --workerport $WORKERPORT --controllerport $CONTROLLERPORT &
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| 30 | server_pid=$!
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| 31 | AT_CHECK([sleep 1], 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 | ${AUTOTEST_PATH}/../ThirdParty/mpqc_open/src/bin/mpqc/mpqc -n "+v 5 ++signal 2 ++server 127.0.0.1:${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 $server_pid $worker_pid])
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| 37 |
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| 38 | # use molecuilder to add jobs, wait for their completion and obtain results
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| 39 | AT_CHECK([../../molecuilder -i ${abs_top_srcdir}/tests/Examples/Simple/pre/water.pdb -v 3 --select-all-atoms --fragment-molecule BondFragment --order 1 --distance 2 --fragment-automation --server-address 127.0.0.1 --server-port $CONTROLLERPORT], 0, [stdout], [ignore], [kill $server_pid $worker_pid])
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| 40 | AT_CHECK([fgrep "There are 1 fragments" stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
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| 41 | AT_CHECK([fgrep "Energy: -75.6976" stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
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| 42 | AT_CHECK([egrep 'Forces: .-4.64797e-16,1.53012e-17,0.0915748.; .-0.0764258,4.19204e-18,-0.0457874.; .0.0764258,-1.94932e-17,-0.0457874.' stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
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| 43 |
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| 44 | # removeall to remove workers, then shutdown for server itself
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| 45 | AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [stdout], [ignore], [kill $server_pid $worker_pid])
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| 46 | AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $server_pid $worker_pid])
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| 47 |
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| 48 | # check that server is truely down
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| 49 | AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
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| 50 | AT_CHECK([kill $server_pid $worker_pid], 1, [ignore], [ignore])
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| 51 |
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| 52 | AT_CLEANUP
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