The question was: If you have a program that needs interactive input generation, can you still create something like an input file? The motivation was mainly the
defineprogram of Turbomole. Assuming you have 100 molecules (or structures of one molecule) and you want to do the same type of calculation on all of them. Running
definefor 100 times is not really the most exciting option. So what can you do?
tee define.in | define
on the first molecule and use the interactive input facility. The file
define.inwill contain your input.
For the next 99 molecules you can just use
define < define.in > define.out
in any kind of loop structure (using separate directories for each job).
In that fashion you had the advantages of an interactive input generator but you are still able to automatize things.