fixed some bugs in the tracer. Added new flag system that (when working) should take care of alot more recaulculations now happening. Added tuns of assert support regarding this and added some more assert functionality for checking close values. Introduced reaction update flag for directly seting a unit rate. Tests fail
trying to make it so that when a reactionsite has no neighbors the rate is directly set to one.
this does not work.
reverted some stuff. Everything works again.
started working on shared neighbour lists
shared neighbors apriori set up. enormous speedup.
added potentials for the saddle pouint. Still needs fixing and testing. Need Armadillo 4.1 or higher now.
found the bug, reset the 000 cube instead of the 111 for saddlepotentials
fixed a BUG in the original saddle calculation...
optimized matrices yield same energies as old scheme, but knowncase test now fails due to bugfix in original code.
Cleaned out the old code and verified the new.
added more safeguards and some cleaning. Ready for merge.
disassembly checks that kmcd_assert was really optimized to nothing. Ready for merge.
stash
Merged the experimental optimizations.