SH: Cleanup the main SH routine#126
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danielhollas merged 5 commits intomasterfrom May 9, 2022
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## master #126 +/- ##
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- Coverage 94.33% 94.32% -0.02%
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danielhollas
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Apr 28, 2022
suchanj
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May 9, 2022
Change file name for hopping geometries
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This is mostly just moving code out of the main SH loop into separate subroutines.
One minor breaking change is that I have renamed the files in which we store geometries where the hop occured.
Instead of
geom.<oldstate>.<newstate>.timestep>we havehopgeom.oldstate.newstate.timestep.xyzChanges in test files are due to random number state, since we are now calculateing hopping probabilities even if hopping is forbidden via
nohop=1. We now print a warning if a hop is ignored because of this setting.