empty data directory
a much cleaner rewrite
echo remaining time in each iteration
run only if remaining time is "enough"
give a meaningful name to the job file
fix a critical bug
from settings/.dirs to data/dirs
use command-not-found module
globally require pbctools
read pdb file for cell dimensions, only if you don't know dimensions
ask the dimensions if you still don't know!
initialize x, y, z to 0 only if they are not already set
reindent
nothing
visual */# search