OTF Analysis

[SamTov]

What feature would you like to see added? Using LAMMPS and ASE with python it is possible to parse data as a bumpy array to another process. We could set up a module that allows us to build and database and run some analysis on the fly as the simulation runs on a different thread.

Describe how this feature would improve the code It would be a nice tool for running a simulation and iteratively performing analysis to see the results.

Describe how this feature would work/possible implementations We can have a module in which people can add a simulation script, different analysis, and a database structure to a class.

• Simulation script: Written by the user, passes a numpy array each time-step
• different analysis: What you want to perform each step
• Database structure to be set correctly else the addition will not work.