source: tests/Calculations/testsuite-calculations-mpqc.at

Candidate_v1.6.1
Last change on this file was 605b92, checked in by Frederik Heber <heber@…>, 10 years ago

TESTFIX: Output for target "extracheck" in logs is not helpful if just the log is sent back.

  • now the resulting energy is stated in the log as well.
  • Property mode set to 100644
File size: 1.5 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2014 Frederik Heber
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
18AT_SETUP([Checking for present and working mpqc])
19AT_KEYWORDS([Calculations mpqc])
20AT_TESTED([mpqc])
21AT_SKIP_IF([test x"`which mpqc`" = "x"])
22
23file=input.in
24AT_CHECK([cp -f $abs_top_srcdir/tests/Calculations/pre/water.in $file], 0, ignore, ignore)
25AT_CHECK([chmod u+w $file], 0)
26AT_CHECK([mpqc -o output.out input.in], 0, ignore, ignore)
27AT_CHECK(
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)}'],
29 0,
30 ignore,
31 ignore)
32AT_CHECK([tail -n 1 ${FILENAME}_Energy.dat | awk '{print $2}'], 0, [stdout], [stderr])
33AT_CHECK([cat stdout | awk -v energy=$ENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($1 - energy)/energy) > 1e-5) exit(1)}'], 0)
34
35AT_CLEANUP
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