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 "". The annotated tag, v1.5.1 has been created at 8628c5ce0731da346d2e96b8261e2218d4b3667b (tag) tagging 69a4206f578e3716755e03e48a082cebd3b0db64 (commit) replaces v1.5.0 tagged by Frederik Heber on Sat Feb 6 23:39:44 2016 +0100 - Log ----------------------------------------------------------------- Incorporated libcodepatterns rename and other fixes for debian packaging. More efficient bounding box in molecule, effectively O(log N). Enhanced hbond distances with more values and consolidated from optimization calculations. VMG forces now are also working for the long-range part. Interdistance now combines couples of fragments till a given order. Smearing of electronic charge distributions greatly improves electronic long-range component. This version contains the following branches: 69a4206 Candidate_v1.5.1 (setting version and updating debian information) 62d092e Enhancing_Interdistance (combining two fragments up to given order and additional smearing of electronic charge component) 7537d19 Fix_VMGForces (long-range forces are now stored and written to file) b61bd5e Fix_debianpackaging (various fixes for creating debian package) dace6c7 Fix_molecuilderguitest_with_valgrind (fix to guitest and valgrind) 2f429ef Better_HBondDistances (more values and also taken from VSpeShape optimization calculations) e39e7a31Molecule_Enhanced_BoundingBox (more efficient way of maintaining a good bounding box of each molecule) ceaab1d AtomAlwaysHasMolecule (atom always associated with a (possibly new) molecule to make it always visible in GUI) 08d9df7 Rename_libcodepatterns (renaming codepatterns -> libcodepatterns) Frederik Heber (47): Package CodePatterns is now called libcodepatterns. FIX: Rename codepatterns -> libcodepatterns. FIX: tests/GuiChecks/atlocal lacked valgrind variable. FIX: Shared libraries's Makefile.am rules are now consistent. FIX: Picking maximum axis length in ExportGraph_ToJobs for MPQCJob. FIX: When there's just a single fragment, don't remove the fullsolution. Added new SetValues FragmentForces. Added extraction of long-range forces from VMGData's array f. Split off sampled_potential im VMGDataMap_t into separate fusion container. FIX: Help on SetBoundaryConditionsAction did not have capitalized condition name. FIX: SaturateAction would use double instead of single hydrogen bond length. Assertion in SaturateBond now states element. MpqcParser additionally allows to save optimization jobs. Added Hbonddistance and -angle for sodium (Na). FIX: Element's HBondDistance and HBondAngle were not initialized as -1. Entered HBondDistance results from VSpeShape into elements_db. Elements are now parsed as string (and tried for being int). Changed debian files to heber@molecuilder.com and changed boost dep. Added all required libboost.. to Build-depends. Fixed levmar m4 to use pkgconfig and locate. AddAtom now adds a molecule (atom always associated with a molecule). FIX: World needs to first destroy the atom, then release its ids. FIX: Removed double coding in molecule::erase(). Again changes to obtain correct longrange forces, also forces are optional. MPQCData now also uses FragmentForces (instead of typedef forcevector). Added gathering of full and longrange forces into extra file. Added debugging changes to InterfaceVMGJob on force summation. FIX: Need to divide by global number of particles, when summing later, in ExportSolution. Removing setting net force to zero and setting hasForce to true. Exracted several functions out of Interfragmenter::operator(). Interfragmenter now combines two fragments up to (in sum) till MaxOrder. Added Interfragmenter::findLargestCutoff() to find largest Rcut not causing additional inter-fragments. Adding warning when inter-distance is given less then minimum required rcut. Added ChargeSmearer that is only compiled for CONDVMG. Modified WindowGrid_converter::addWindowOntoGrid(): first reset, then write values. Added new option DoSmearElectronicCharges to FragmentationAutomationAction. Rewrote ChargeSmearer to use visitor pattern. FIX: BondGraph::Createdjacency compare atoms on position in memory. Implemented more efficient per-molecule bounding box information. Merge branch 'AtomAlwaysHasMolecule' into Candidate_v1.5.1 Merge branch 'Molecule_Enhanced_BoundingBox' into Candidate_v1.5.1 Merge branch 'Better_HBondDistances' into Candidate_v1.5.1 Merge branch 'Fix_molecuilderguitest_with_valgrind' into Candidate_v1.5.1 Merge branch 'Fix_debianpackage' into Candidate_v1.5.1 Merge branch 'Enhancing_Interdistance' into Candidate_v1.5.1 DEBIANFIX: requiring libcodepatterns instead of ..-dev variant. Set version to 1.5.1. ----------------------------------------------------------------------- hooks/post-receive --