| 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 | AT_SKIP_IF([test x"`which mpqc`" = "x"])
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| 22 |
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| 23 | file=input.in
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| 24 | AT_CHECK([cp -f $abs_top_srcdir/tests/Calculations/pre/water.in $file], 0, ignore, ignore)
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| 25 | AT_CHECK([chmod u+w $file], 0)
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| 26 | AT_CHECK([mpqc -o output.out input.in], 0, ignore, ignore)
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| 27 | AT_CHECK(
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| 28 | [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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| 29 | 0,
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| 30 | ignore,
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| 31 | ignore)
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| 32 | AT_CHECK([tail -n 1 ${FILENAME}_Energy.dat | awk '{print $2}'], 0, [stdout], [stderr])
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| 33 | AT_CHECK([cat stdout | awk -v energy=$ENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($1 - energy)/energy) > 1e-5) exit(1)}'], 0)
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| 34 |
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| 35 | AT_CLEANUP
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