1 | molecuilder (1.6.0-1) UNRELEASED; urgency=low
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2 |
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3 | * Dependent packages CodePatterns, JobMarket, levmar, MPQC(_open), and vmg
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4 | are now contained in the distribution under ThirdParty packages.
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5 | * Debian package can be easily created.
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6 |
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7 | -- Frederik Heber <heber@molecuilder.com> Fri, 02 Mar 2017 23:45:24 +0100
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8 |
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9 | molecuilder (1.5.4-1) UNRELEASED; urgency=low
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10 |
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11 | * initial code for allowing charge grids for long-range calculations to work
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12 | independently for fragments.
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13 | * fixes to SaturateBond, now properly working by using full
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14 | SphericalPointDistribution and combinatorial matching to present bonds.
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15 | * fragment results can now be parsed and save in extra action, not bound to
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16 | fragmentationautomation oder analysefragmentresults.
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17 | * fixed fragmentation on subset of atoms.
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18 | * QtFragmentList now supports proper sorting.
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19 | * logview in GUI may be disabled by configure-switch.
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20 | * fitted partial charges are now stored using save/parse-particle-parameters.
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21 | * introduced implicit charges.
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22 | * fragmentation-automation fails when server is not/no longer accessible.
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23 | * fit-partial-charges fits to currently selected atoms and creates unique
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24 | particles.
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25 | * removed parse-tremolo-potentials as is superceded by
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26 | parse-particle-parameters.
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27 |
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28 | -- Frederik Heber <heber@molecuilder.com> Fri, 30 Sep 2016 17:45:24 +0200
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29 |
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30 | molecuilder (1.5.3-1) UNRELEASED; urgency=low
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31 |
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32 | * QtGui now crashes only in 1-2% of all regression tests (new record).
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33 | * we copy all information regarding visual entities and regaring the
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34 | displayed lists via QtObserved... instances or via central ..Observer
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35 | entities.
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36 |
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37 | -- Frederik Heber <heber@molecuilder.com> Sun, 25 Apr 2016 09:11:24 +0200
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38 |
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39 | molecuilder (1.5.2-1) UNRELEASED; urgency=low
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40 |
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41 | * Introduced QtObservedInstanceBoard as clean interface between World and QtGui.
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42 | * Bugfix to FillRegularGrid.
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43 | * FitParticleCharge -> FitPartialCharge.
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44 |
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45 | -- Frederik Heber <heber@molecuilder.com> Sun, 03 Mar 2016 13:48:57 +0100
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46 |
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47 | molecuilder (1.5.1-1) UNRELEASED; urgency=low
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48 |
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49 | * Incorporated libcodepatterns rename and other fixes for debian packaging.
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50 | * More efficient bounding box in molecule, effectively O(log N).
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51 | * Enhanced hbond distances with more values and consolidated from
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52 | optimization calculations.
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53 | * VMG forces now are also working for the long-range part.
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54 | * Interdistance now combines couples of fragments till a given order.
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55 | * Smearing of electronic charge distributions greatly improves electronic
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56 | long-range component.
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57 |
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58 | -- Frederik Heber <heber@molecuilder.com> Sun, 06 Feb 2016 23:16:00 +0100
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59 |
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60 | molecuilder (1.5.0-1) UNRELEASED; urgency=low
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61 |
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62 | * Initial Release.
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63 | * This is my first Debian package.
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64 |
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65 | -- Frederik Heber <heber@molecuilder.com> Sun, 09 Aug 2015 21:37:00 +0100
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