| 1 | molecuilder (1.6.1-1) UNRELEASED; urgency=low
|
|---|
| 2 |
|
|---|
| 3 | * Added ChemicalSpaceEvaluator Action to assess stability of all possible
|
|---|
| 4 | molecules that match a given Graph6 string using fragmentation method
|
|---|
| 5 | principles.
|
|---|
| 6 | * Python Interface supports (and recommends using) named parameters.
|
|---|
| 7 | Moreover, save-session will write scripts with named parameters.
|
|---|
| 8 | * GUI displays forces and velocities as additional vectors per atom.
|
|---|
| 9 | * AutomationFragmentationAction checks whether workers are still busy and
|
|---|
| 10 | aborts when all workers have crashed.
|
|---|
| 11 | * JobMarket: is now robust when worker or server is killed by signal.
|
|---|
| 12 | * JobMarket: Added GetNumbersOfWorkerOperation.
|
|---|
| 13 | * ForceAnnealing/StructreOptimization Action can now take the bond graph
|
|---|
| 14 | information into account and significantly speed up optimization up to a
|
|---|
| 15 | factor of 3.
|
|---|
| 16 | * added molecular dynamics and structure optimization integration tests.
|
|---|
| 17 | * FIX: recreated and fixed guicheck tests.
|
|---|
| 18 | * StretchBondAction now takes the bond graph into account.
|
|---|
| 19 | * Added examples test case with many ways of translation atoms, see blog
|
|---|
| 20 | post.
|
|---|
| 21 | * enhanced precision of tremolo format making it the recommended file format
|
|---|
| 22 | to use!
|
|---|
| 23 | * Tremolo file format now supports multiple time steps.
|
|---|
| 24 | * DOCU: Updated userguide on empirical potential using HomologyGraph.
|
|---|
| 25 | * Added SelectAtomByName action.
|
|---|
| 26 | * DOCU: several fixes to userguide.
|
|---|
| 27 | * FIX: GUI again reacts to WorldTime changes, i.e. time slider.
|
|---|
| 28 | * changed email address to sent bug reports to.
|
|---|
| 29 | * Added AtomRandomPerturbation to randomly displace atoms.
|
|---|
| 30 | * DOCU: explained wait() necessity in python scripts.
|
|---|
| 31 | * StepWorldTime now uses a single argument.
|
|---|
| 32 | * FIX: Status messages are now always pushed to log, even when logging is
|
|---|
| 33 | captured in GUI.
|
|---|
| 34 | * RotateToPAS has working undo/redo.
|
|---|
| 35 | * Added RotateAroundBond action for rotating molecule around specific bond.
|
|---|
| 36 | * Added very powerful GeometryObjects to use as any vector object or for
|
|---|
| 37 | simply measuring distances and angles in the GUI.
|
|---|
| 38 | * CodePatterns, fix: Chronos is thread-safe, and protecting Verbosity.
|
|---|
| 39 | * fixes: regression tests ports between 11024 and 19999.
|
|---|
| 40 | * builds on Ubuntu 16.04
|
|---|
| 41 | * MemDebug is now disabled by default.
|
|---|
| 42 |
|
|---|
| 43 | -- Frederik Heber <heber@molecuilder.com> Fri, 02 Mar 2017 23:45:24 +0100
|
|---|
| 44 |
|
|---|
| 45 | molecuilder (1.6.0-1) UNRELEASED; urgency=low
|
|---|
| 46 |
|
|---|
| 47 | * Dependent packages CodePatterns, JobMarket, levmar, MPQC(_open), and vmg
|
|---|
| 48 | are now contained in the distribution under ThirdParty packages.
|
|---|
| 49 | * Debian package can be easily created.
|
|---|
| 50 |
|
|---|
| 51 | -- Frederik Heber <heber@molecuilder.com> Fri, 02 Mar 2017 23:45:24 +0100
|
|---|
| 52 |
|
|---|
| 53 | molecuilder (1.5.4-1) UNRELEASED; urgency=low
|
|---|
| 54 |
|
|---|
| 55 | * initial code for allowing charge grids for long-range calculations to work
|
|---|
| 56 | independently for fragments.
|
|---|
| 57 | * fixes to SaturateBond, now properly working by using full
|
|---|
| 58 | SphericalPointDistribution and combinatorial matching to present bonds.
|
|---|
| 59 | * fragment results can now be parsed and save in extra action, not bound to
|
|---|
| 60 | fragmentationautomation oder analysefragmentresults.
|
|---|
| 61 | * fixed fragmentation on subset of atoms.
|
|---|
| 62 | * QtFragmentList now supports proper sorting.
|
|---|
| 63 | * logview in GUI may be disabled by configure-switch.
|
|---|
| 64 | * fitted partial charges are now stored using save/parse-particle-parameters.
|
|---|
| 65 | * introduced implicit charges.
|
|---|
| 66 | * fragmentation-automation fails when server is not/no longer accessible.
|
|---|
| 67 | * fit-partial-charges fits to currently selected atoms and creates unique
|
|---|
| 68 | particles.
|
|---|
| 69 | * removed parse-tremolo-potentials as is superceded by
|
|---|
| 70 | parse-particle-parameters.
|
|---|
| 71 |
|
|---|
| 72 | -- Frederik Heber <heber@molecuilder.com> Fri, 30 Sep 2016 17:45:24 +0200
|
|---|
| 73 |
|
|---|
| 74 | molecuilder (1.5.3-1) UNRELEASED; urgency=low
|
|---|
| 75 |
|
|---|
| 76 | * QtGui now crashes only in 1-2% of all regression tests (new record).
|
|---|
| 77 | * we copy all information regarding visual entities and regaring the
|
|---|
| 78 | displayed lists via QtObserved... instances or via central ..Observer
|
|---|
| 79 | entities.
|
|---|
| 80 |
|
|---|
| 81 | -- Frederik Heber <heber@molecuilder.com> Sun, 25 Apr 2016 09:11:24 +0200
|
|---|
| 82 |
|
|---|
| 83 | molecuilder (1.5.2-1) UNRELEASED; urgency=low
|
|---|
| 84 |
|
|---|
| 85 | * Introduced QtObservedInstanceBoard as clean interface between World and QtGui.
|
|---|
| 86 | * Bugfix to FillRegularGrid.
|
|---|
| 87 | * FitParticleCharge -> FitPartialCharge.
|
|---|
| 88 |
|
|---|
| 89 | -- Frederik Heber <heber@molecuilder.com> Sun, 03 Mar 2016 13:48:57 +0100
|
|---|
| 90 |
|
|---|
| 91 | molecuilder (1.5.1-1) UNRELEASED; urgency=low
|
|---|
| 92 |
|
|---|
| 93 | * Incorporated libcodepatterns rename and other fixes for debian packaging.
|
|---|
| 94 | * More efficient bounding box in molecule, effectively O(log N).
|
|---|
| 95 | * Enhanced hbond distances with more values and consolidated from
|
|---|
| 96 | optimization calculations.
|
|---|
| 97 | * VMG forces now are also working for the long-range part.
|
|---|
| 98 | * Interdistance now combines couples of fragments till a given order.
|
|---|
| 99 | * Smearing of electronic charge distributions greatly improves electronic
|
|---|
| 100 | long-range component.
|
|---|
| 101 |
|
|---|
| 102 | -- Frederik Heber <heber@molecuilder.com> Sun, 06 Feb 2016 23:16:00 +0100
|
|---|
| 103 |
|
|---|
| 104 | molecuilder (1.5.0-1) UNRELEASED; urgency=low
|
|---|
| 105 |
|
|---|
| 106 | * Initial Release.
|
|---|
| 107 | * This is my first Debian package.
|
|---|
| 108 |
|
|---|
| 109 | -- Frederik Heber <heber@molecuilder.com> Sun, 09 Aug 2015 21:37:00 +0100
|
|---|
