Version v1.5.3 brings clean QtGui<->MoleCuilder

1.5.3? Where is 1.5.1 and 1.5.2?!

To make things clear from the start, it took quite some effort to produce a clean interface between the GUI and the rest of molecuilder. Hence, v1.5.1 and v1.5.2 are sort of versions in between.

v1.5.3 basically brings mostly internal changes in form of the QtObservedInstanceBoard, namely all of the information about atoms, molecules, ... required for visual representation are copied and updated as needed. This is to make sure that things just live long enough for the sloppy GUI.

Right now, 1% of all test cases do not work in case of using the GUI as promised with v1.5.0.

Apart from that we have:

  • The FitParticleCharge action is renamed to FitPartialCharge.
  • long range forces working when using vmg.
  • interdistance option when using Fragmentation action allows now to combine fragments up to a given order.
  • electronic charges are additionally smeared for long-range electrostatic calculations which improves accuracy.

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