source: tests/Calculations/testsuite_jobmarket.at@ 161fed

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 161fed was c2f543, checked in by Frederik Heber <heber@…>, 8 years ago

Target extracheck now uses Server/PoolWorker when JobMarket is available.

  • FIX: anthracene has two possible energies depending on how bond degrees are set.
  • check of energy is performed after server and poolworker have been shut down as the kill inside the negative action statement would not work.
  • extracheck is running through without error.
  • Property mode set to 100644
File size: 2.4 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
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# Process with autom4te to create an -*- Autotest -*- test suite.
19#
20# see regression/... subdirs wherein for each of the cases and each check (enumerated) is a pre and post dir.
21# In pre initial files are placed, in post results can be found to be checked by diff in this testsuite.
22
23AT_INIT([Molecular Builder])
24AT_TESTED(basename egrep find grep sed)
25
26# Use colored output with new-enough Autotest.
27m4_ifdef([AT_COLOR_TESTS], [AT_COLOR_TESTS])
28
29AT_BANNER([MoleCuilder - Calculations with JobMarket])
30m4_include(atlocal)
31
32# now all the molecules
33m4_include(testsuite-calculations-jobmarket-1_2-dimethoxyethane.at)
34m4_include(testsuite-calculations-jobmarket-1_2-dimethylbenzene.at)
35m4_include(testsuite-calculations-jobmarket-2-methylcyclohexanone.at)
36m4_include(testsuite-calculations-jobmarket-anthracene.at)
37m4_include(testsuite-calculations-jobmarket-benzene.at)
38m4_include(testsuite-calculations-jobmarket-cholesterol.at)
39m4_include(testsuite-calculations-jobmarket-coronene.at)
40m4_include(testsuite-calculations-jobmarket-cycloheptane.at)
41m4_include(testsuite-calculations-jobmarket-dimethyl_bromomalonate.at)
42m4_include(testsuite-calculations-jobmarket-glucose.at)
43m4_include(testsuite-calculations-jobmarket-heptan.at)
44m4_include(testsuite-calculations-jobmarket-isoleucine.at)
45m4_include(testsuite-calculations-jobmarket-naphthalene.at)
46m4_include(testsuite-calculations-jobmarket-neohexane.at)
47m4_include(testsuite-calculations-jobmarket-N_N-dimethylacetamide.at)
48m4_include(testsuite-calculations-jobmarket-phenanthrene.at)
49m4_include(testsuite-calculations-jobmarket-proline.at)
50m4_include(testsuite-calculations-jobmarket-putrescine.at)
51m4_include(testsuite-calculations-jobmarket-tartaric_acid.at)
52
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