Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Added_ParseSaveFragmentResults
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_ParticleName_to_Atom
Adding_StructOpt_integration_tests
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
Candidate_v1.7.0
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
CombiningParticlePotentialParsing
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
Fix_PopActions
Fix_QtFragmentList_sorted_selection
Fix_Restrictedkeyset_FragmentMolecule
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
Fix_fitting_potentials
Fixes
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
FragmentMolecule_checks_bonddegrees
GeometryObjects
Gui_Fixes
Gui_displays_atomic_force_velocity
IndependentFragmentGrids
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PdbParser_setsAtomName
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
Rewrite_FitPartialCharges
RotateToPrincipalAxisSystem_UndoRedo
SaturateAtoms_findBestMatching
SaturateAtoms_singleDegree
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
Switchable_LogView
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
TremoloParser_setsAtomName
Ubuntu_1604_changes
stable
|
Last change
on this file since 91f907 was a61dbb, checked in by Frederik Heber <heber@…>, 11 years ago |
|
In CommandLineUI actions are skipped after failing action.
- ActionQueue has queryable flag lastActionOk.
- CommandLineWindow uses flag to check whether to queue further actions.
- added regression test in the context of fragmentation-automation.
|
-
Property mode
set to
100644
|
|
File size:
1.6 KB
|
| Rev | Line | |
|---|
| [6253ed] | 1 | #
|
|---|
| 2 | # MoleCuilder - creates and alters molecular systems
|
|---|
| 3 | # Copyright (C) 2008-2012 University of Bonn
|
|---|
| [5aaa43] | 4 | # Copyright (C) 2013 Frederik Heber
|
|---|
| [6253ed] | 5 | #
|
|---|
| 6 | # This program is free software: you can redistribute it and/or modify
|
|---|
| 7 | # it under the terms of the GNU General Public License as published by
|
|---|
| 8 | # the Free Software Foundation, either version 3 of the License, or
|
|---|
| 9 | # (at your option) any later version.
|
|---|
| 10 | #
|
|---|
| 11 | # This program is distributed in the hope that it will be useful,
|
|---|
| 12 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
|
|---|
| 13 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
|
|---|
| 14 | # GNU General Public License for more details.
|
|---|
| 15 | #
|
|---|
| 16 | # You should have received a copy of the GNU General Public License
|
|---|
| 17 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
|
|---|
| 18 | #
|
|---|
| [c8446c] | 19 | AT_BANNER([MoleCuilder - fragmentation tests])
|
|---|
| [17f3cd] | 20 |
|
|---|
| [c8446c] | 21 | # check fragmentation
|
|---|
| [7811bf] | 22 | m4_include([Fragmentation/FragmentMolecule/testsuite-fragmentation-fragment-molecule.at])
|
|---|
| [17f3cd] | 23 |
|
|---|
| [55e1bc] | 24 | # check analysis
|
|---|
| 25 | m4_include([Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at])
|
|---|
| 26 |
|
|---|
| [7811bf] | 27 | # check whether parsing of BondFragment files and re-rwriting config files is working (exit code is 2 as we don't need to continue wrt to ...OrderAtSite)
|
|---|
| 28 | m4_include([Fragmentation/FragmentMolecule-MaxOrder/testsuite-fragmentation-fragment-molecule-maxorder.at])
|
|---|
| [5589e7e] | 29 |
|
|---|
| 30 | # check storing saturated fragment
|
|---|
| 31 | m4_include([Fragmentation/StoreSaturatedFragment/testsuite-fragmentation-store-saturated-fragment.at])
|
|---|
| [a61dbb] | 32 |
|
|---|
| 33 | # check automation
|
|---|
| 34 | m4_include([Fragmentation/FragmentationAutomation/testsuite-fragmentation-fragmentation-automation.at]) |
|---|
Note:
See
TracBrowser
for help on using the repository browser.
