source: debian/changelog@ 425516

molecuilder (1.6.1-1) UNRELEASED; urgency=low

  * Added ChemicalSpaceEvaluator Action to assess stability of all possible
    molecules that match a given Graph6 string using fragmentation method
    principles.
  * Python Interface supports (and recommends using) named parameters.
    Moreover, save-session will write scripts with named parameters.
  * GUI displays forces and velocities as additional vectors per atom.
  * AutomationFragmentationAction checks whether workers are still busy and
    aborts when all workers have crashed.
  * JobMarket: is now robust when worker or server is killed by signal.
  * JobMarket: Added GetNumbersOfWorkerOperation.
  * ForceAnnealing/StructreOptimization Action can now take the bond graph
    information into account and significantly speed up optimization up to a 
    factor of 3.
  * added molecular dynamics and structure optimization integration tests.
  * FIX: recreated and fixed guicheck tests.
  * StretchBondAction now takes the bond graph into account.
  * Added examples test case with many ways of translation atoms, see blog 
    post.
  * enhanced precision of tremolo format making it the recommended file format
    to use!
  * Tremolo file format now supports multiple time steps.
  * DOCU: Updated userguide on empirical potential using HomologyGraph.
  * Added SelectAtomByName action.
  * DOCU: several fixes to userguide.
  * FIX: GUI again reacts to WorldTime changes, i.e. time slider.
  * changed email address to sent bug reports to.
  * Added AtomRandomPerturbation to randomly displace atoms.
  * DOCU: explained wait() necessity in python scripts.
  * StepWorldTime now uses a single argument.
  * FIX: Status messages are now always pushed to log, even when logging is
    captured in GUI.
  * RotateToPAS has working undo/redo.
  * Added RotateAroundBond action for rotating molecule around specific bond.
  * Added very powerful GeometryObjects to use as any vector object or for 
    simply measuring distances and angles in the GUI.
  * CodePatterns, fix: Chronos is thread-safe, and protecting Verbosity.
  * fixes: regression tests ports between 11024 and 19999.
  * builds on Ubuntu 16.04
  * MemDebug is now disabled by default.

 -- Frederik Heber <heber@molecuilder.com>  Fri, 02 Mar 2017 23:45:24 +0100

molecuilder (1.6.0-1) UNRELEASED; urgency=low

  * Dependent packages CodePatterns, JobMarket, levmar, MPQC(_open), and vmg
    are now contained in the distribution under ThirdParty packages.
  * Debian package can be easily created.

 -- Frederik Heber <heber@molecuilder.com>  Fri, 02 Mar 2017 23:45:24 +0100

molecuilder (1.5.4-1) UNRELEASED; urgency=low

  * initial code for allowing charge grids for long-range calculations to work
    independently for fragments.
  * fixes to SaturateBond, now properly working by using full
    SphericalPointDistribution and combinatorial matching to present bonds.
  * fragment results can now be parsed and save in extra action, not bound to
    fragmentationautomation oder analysefragmentresults.
  * fixed fragmentation on subset of atoms.
  * QtFragmentList now supports proper sorting.
  * logview in GUI may be disabled by configure-switch.
  * fitted partial charges are now stored using save/parse-particle-parameters.
  * introduced implicit charges.
  * fragmentation-automation fails when server is not/no longer accessible.
  * fit-partial-charges fits to currently selected atoms and creates unique
    particles.
  * removed parse-tremolo-potentials as is superceded by
    parse-particle-parameters.

 -- Frederik Heber <heber@molecuilder.com>  Fri, 30 Sep 2016 17:45:24 +0200

molecuilder (1.5.3-1) UNRELEASED; urgency=low
  
  * QtGui now crashes only in 1-2% of all regression tests (new record).
  * we copy all information regarding visual entities and regaring the 
    displayed lists via QtObserved... instances or via central ..Observer
    entities.
  
 -- Frederik Heber <heber@molecuilder.com>  Sun, 25 Apr 2016 09:11:24 +0200

molecuilder (1.5.2-1) UNRELEASED; urgency=low
  
  * Introduced QtObservedInstanceBoard as clean interface between World and QtGui.
  * Bugfix to FillRegularGrid.
  * FitParticleCharge -> FitPartialCharge.
  
 -- Frederik Heber <heber@molecuilder.com>  Sun, 03 Mar 2016 13:48:57 +0100

molecuilder (1.5.1-1) UNRELEASED; urgency=low
 
  * 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.
  
 -- Frederik Heber <heber@molecuilder.com>  Sun, 06 Feb 2016 23:16:00 +0100

molecuilder (1.5.0-1) UNRELEASED; urgency=low
  
  * Initial Release.
  * This is my first Debian package.
  
 -- Frederik Heber <heber@molecuilder.com>  Sun, 09 Aug 2015 21:37:00 +0100