"The purpose of computing is insight, not numbers" -- Richard Hamming (1915-1998)
This program does not compute anything. It only launches a batch of simulations, defined by the path of the interpreter and the control script.
Requires working Python 3. Tested with nextnano3 on Linux, but should work with other simulations and might be adapted for other systems.
Complement this script with rystiat.rc, a text file containing
- (optional) the path to the setup script before simulations (e.g. env variables setting)
- the path to the simulation interpreter,
- the path to the actual simulation script,
- possibly the separating string between these.
- (optional) the path to the pospro script before simulations (e.g. env variables setting)
Then you may run, e.g.,:
./rystiat.py height=234.56 width=-5e5 depth=10..25..5
And (if the given parameters are defined in your simulation script), the simulation directories will be generated:
yourscript__height=234.56__width=-5e5__depth=10
yourscript__height=234.56__width=-5e5__depth=15
yourscript__height=234.56__width=-5e5__depth=20
yourscript__height=234.56__width=-5e5__depth=25
Every directory will be accompanied with a similarly named script file, where rystiat changes the definition of parameters given on the command line. One of these parameters may have the syntax like
depth=FROM..TO..STEP
which determines the parametric scan as illustrated above.
Any processing of the simulation data is up to you; you can do this in the postprocessing script. You may find useful to run plotcommander to compare the results.