Version 1.4.6 features fully automated fragmentation (without JobMarket)

With v1.4.6 the src/Actions/FragmentationAction/FragmentationAutomationAction.cpp​ can be used even without having [doxygen:install.html JobMarket]. Fragment Jobs (i.e. each fragment is stored as an MPQC file, MPQC is executed on it and the resulting energies and forces are extracted from its output) are launched serially.

Hint: You might be tempted to specify fragment-executable as mpirun -np 6 mpqc in order to have at least multiple threads working on one fragment at a time. However, this will fail cause the option's value is checked whether it exists as a file (and there is no file called "mpirun -np 6 mpqc"). One way out is to create a small script runmpqc.sh as follows 

#!/bin/sh

mpirun -np 6 mpqc $@

Make it executable and use it as fragment-executable.

Another feature is that the console log is now shown inside the GUI (there is an extra widget called Log). You can click on an atom's name, e.g. C09, in the text and the atom will be (un)selected to highlight it. This comes in handy when something does not work as expected and you want to check what the code does while having the molecular system in front of you.

Last but not least: Each Action should give STATUS messages about success or failure, visible especially in the GUI (the bar at the bottom of the screen is the status bar).

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