1 | #
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2 | # MoleCuilder - creates and alters molecular systems
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3 | # Copyright (C) 2014 Frederik Heber
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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 | AT_SETUP([Checking for present and working mpqc])
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19 | AT_KEYWORDS([Calculations mpqc])
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20 | AT_TESTED([mpqc])
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21 |
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22 | # check that ports are unique over all tests such that they may run in parallel
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23 | WORKERPORT=3090
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24 | CONTROLLERPORT=3091
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25 | WORKERLISTENPORT=3092
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26 |
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27 | # start service in background
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28 | ${AUTOTEST_PATH}/molecuilder_server --signal 2 --workerport $WORKERPORT --controllerport $CONTROLLERPORT &
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29 | server_pid=$!
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30 | AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid])
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31 | AT_CHECK([kill -s 0 $server_pid], 0, [ignore], [ignore], [kill $server_pid])
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32 |
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33 | # enlist a worker to work on jobs
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34 | ../../molecuilder_mpqc +v 5 ++signal 2 ++server 127.0.0.1:${WORKERPORT} ++hostname 127.0.0.1 ++listen $WORKERLISTENPORT &
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35 | worker_pid=$!
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36 | AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
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37 | AT_CHECK([kill -s 0 $worker_pid], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
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38 |
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39 | file=input.in
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40 | AT_CHECK([cp -f $abs_top_srcdir/tests/Calculations/pre/water.in $file], 0, ignore, ignore)
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41 | AT_CHECK([chmod u+w $file], 0)
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42 | AT_CHECK([mpqc -o output.out input.in], 0, ignore, ignore)
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43 | AT_CHECK(
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44 | [grep -E 'Value of the MolecularEnergy:' output.out | tr -d \ | awk -F":" 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs($2 - -74.9598807973) > 1e-5) exit(1)}'],
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45 | 0,
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46 | ignore,
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47 | ignore)
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48 | AT_CHECK([tail -n 1 ${FILENAME}_Energy.dat | awk '{print $2}' >energy_stdout], 0, [stdout], [stderr], [kill $server_pid $worker_pid])
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49 |
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50 | # send removeall to server such that all workers shutdown
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51 | AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
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52 |
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53 | # shutdown controller socket
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54 | AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
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55 | AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $server_pid $worker_pid])
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56 |
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57 | # check that worker is truly down
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58 | AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
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59 | AT_CHECK([kill $worker_pid], 1, [ignore], [ignore], [kill $server_pid])
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60 |
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61 | # check that server is truly down
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62 | AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])
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63 | AT_CHECK([kill $server_pid], 1, [ignore], [ignore])
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64 |
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65 | # check calculated energy
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66 | AT_CHECK([cat energy_stdout | awk -v energy=$ENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($1 - energy)/energy) > 1e-5) exit(1)}'], 0, [stdout], [stderr])
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67 |
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68 | AT_CLEANUP
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