This is an automated email from the git hooks/post-receive script. It was generated because a ref change was pushed to the repository containing the project "MoleCuilder". The annotated tag, v1.4.6 has been created at d566ce18134a7468b4fe77beebec3217a14abde9 (tag) tagging 2a03b00b33c43f417fdf3452727473a2043f2638 (commit) replaces v1.4.5 tagged by Frederik Heber on Mon Jul 14 22:23:30 2014 +0200 - Log ----------------------------------------------------------------- Fragmentation now works (serially) without JobMarket. QtGUI shows clickable log of Actions. All Actions give status messages in all GUIs. This version contains the following branches: a61dbbe Fragmentation_Automation_wo_JobMarket (If compiled without JobMarket fragmentation calculations are now possible directly from within molecuilder) 26b4d62 StatusToAllActions (All Actions revised to give meaningful status and failure messages) 0ef9127 QtGUI_LogBox (QtGUI has extra widget showing the console log and allows to click on atoms for highlighting) 1b1fa57 Decrease_Testsuite_Runtime (decreased the file sizes for all regression tests that took excessively long) Frederik Heber (44): FIX: RandomNumberEngine_Encapsulation::clone() did not set the seed obtained from its prototype. TESTFIX: reduced required threshold for fit-potential regression tests to speed up. TESTFIX: FillSphericalSurface regression now with just 20 instead of 200 fill points. TESTFIX: reduced dbond file size in regression test Molecules/BondFile. TESTFIX: Reduced box size in DipoleCorrelation-DiscreteAngle regression test to speed up. TESTFIX: Reduced box size in FillRegularGrid to speed up regression test. TESTFIX: Changed size of loaded file for unselection AllMolecules regression test. TESTFIX: Reduced size of loaded file for regression test InvertMolecules to speed up. FIX: TxMenu and CommandLineWindow lacked waitQueue() in the wait-for-key loop. Added observable ActionStatusList to ActionQueue. Updated all UI's StatusIndicator classes to use ActionStatusList. ActionQueue gives caught failure of Action and success via pushStatus(). All Actions now give correct failure status via STATUS() macro. DOCU: Extended documentation on FunctionApproximation and potential fitting. Extracted function from PotentialFitPotentialAction::performCall(). Extracted associating each configuration with its L2 error into TrainingData. Removed FunctionModel::getSpecificExtractor() that is not needed anymore. FunctionModel now uses list_of_arguments to split sequence of subsets of distances. Enhanced error messages in FitParticleChargesAction. FitParticleChargesAction now averages over all fitted partial charges. Added ion class, derived from element. Changed element class and periodentafel to have and use functions from ion. FIX: lib...FragmentationAutomation was linked in outside CONDJOBMARKET. Renamed ResultContainer -> ReceivedResultContainer. Extracted ResultContainer from ReceiveResultContainer. Added FragmentJob, ..Result, JobId, SystemCommandJob, and types from JobMarket. Added inclusion switch on HAVE_JOBMARKET for files depending on JobMarket. LibJobMarket only compiled in if CONDJOBMARKET. Lib..FragmentationAutomation and lib..Jobs now also compiled without JobMarket. FIX: Need to purge FragmentationResultContainer. Added QtLogBox to QtMainWindow, using QDebugStream to display log. QtLogBox catches mousePressEvent and selects atom in log. Merge branch 'QtGUI_LogBox' into stable Merge branch 'StatusToAllActions' into stable Added MPQCCommandFragmentController. Using MPQCCommandFragmentController in FragmentationAutomationAction. Removed (very) old joiner and analyzer programs. All HAVE_VMG also check for HAVE_JOBMARKET. Specifying executable and suffix in SystemCommandJob with MPQCCommandFragmentController. FIX: Preparation of temporary filename in SystemCommandJob now working correctly. Added test for mpqc and fragmentation calculations in target extracheck. In CommandLineUI actions are skipped after failing action. Merge branch 'Fragmentation_Automation_wo_JobMarket' into stable Set version to 1.4.6. ----------------------------------------------------------------------- hooks/post-receive -- MoleCuilder