Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
Last change
on this file since f82afd0 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 | #
|
---|
18 | AT_SETUP([Checking for present and working mpqc])
|
---|
19 | AT_KEYWORDS([Calculations mpqc])
|
---|
20 | AT_TESTED([mpqc])
|
---|
21 | AT_SKIP_IF([test x"`which mpqc`" = "x"])
|
---|
22 |
|
---|
23 | file=input.in
|
---|
24 | AT_CHECK([cp -f $abs_top_srcdir/tests/Calculations/pre/water.in $file], 0, ignore, ignore)
|
---|
25 | AT_CHECK([chmod u+w $file], 0)
|
---|
26 | AT_CHECK([mpqc -o output.out input.in], 0, ignore, ignore)
|
---|
27 | AT_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)
|
---|
32 | AT_CHECK([tail -n 1 ${FILENAME}_Energy.dat | awk '{print $2}'], 0, [stdout], [stderr])
|
---|
33 | AT_CHECK([cat stdout | awk -v energy=$ENERGY 'function abs(x){return ((x < 0.0) ? -x : x)} {if (abs(($1 - energy)/energy) > 1e-5) exit(1)}'], 0)
|
---|
34 |
|
---|
35 | AT_CLEANUP
|
---|
Note:
See
TracBrowser
for help on using the repository browser.