| 1 | #
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| 2 | # MoleCuilder - creates and alters molecular systems
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| 3 | # Copyright (C) 2013 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 | ### store session
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| 19 |
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| 20 | AT_SETUP([Standard Options - store session as Python])
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| 21 | AT_KEYWORDS([options python store-session])
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| 22 | AT_TESTED([python3 diff grep])
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| 23 | AT_SKIP_IF([../../molecuilder --help load-session; if test $? -eq 5; then /bin/true; else /bin/false; fi])
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| 24 |
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| 25 | # check that session is stored and can be executed when correctly prefixed
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| 26 | file=test.py
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| 27 | AT_CHECK([../../molecuilder --verbose 2 --version --store-session $file --session-type "python"], 0, [ignore], [ignore])
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| 28 | AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Options/Session/post/$file], 0, [ignore], [ignore])
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| 29 | AT_CHECK([../../runpython ./$file], 0, [ignore], [ignore])
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| 30 |
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| 31 | AT_CLEANUP
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| 32 |
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| 33 | AT_SETUP([Standard Options - store complex session as Python])
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| 34 | AT_KEYWORDS([options python store-session])
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| 35 | AT_TESTED([python3 diff grep])
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| 36 | AT_SKIP_IF([../../molecuilder --help load-session; if test $? -eq 5; then /bin/true; else /bin/false; fi])
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| 37 |
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| 38 | # check that session is stored and can be executed when correctly prefixed
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| 39 | file=complextest.py
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| 40 | AT_CHECK([../../molecuilder --verbose 2 --set-output "mpqc" "tremolo" --set-random-number-distribution "uniform_int" --random-number-distribution-parameters "p=1;" --change-box "20,0,20,0,0,20" --add-atom 1 --domain-position "1,1,1" --select-atom-by-id 0 0 --bond-table ${abs_top_srcdir}/data/bondtables/bondtable.dat --subgraph-dissection --select-atoms-molecules --fill-regular-grid --DoRotate 0 --mesh-offset ".5,.5,.5" --mesh-size 3 3 3 --version --store-session $file --session-type "python"], 0, [ignore], [ignore])
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| 41 | AT_CHECK([sed -e "s#BONDTABLE#${abs_top_srcdir}/data/bondtables/bondtable.dat#" ${abs_top_srcdir}/tests/regression/Options/Session/post/$file >${file/.py}2.py], 0, [ignore], [ignore])
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| 42 | AT_CHECK([diff $file ${file/.py}2.py], 0, [ignore], [ignore])
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| 43 | AT_CHECK([../../runpython ./$file], 0, [ignore], [ignore])
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| 44 |
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| 45 | AT_CLEANUP
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| 46 |
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