I have been creating my own tools in python for setting up simulation environments, and I was wondering what sort of things ASE allows you to do.
For example, in my own code I create input files to be run in GULP and LAMMPS, creating standard input scripts for different simulation types (a sort of ‘fill in the blanks’ procedure). Is importing setups to LAMMPS or GULP something your code would support? Or are the simulations intended to be run within the ASE package itself?
On another note to do with complexity, could I achieve a complex grained material setup in your software? Or create a series of grain boundary simulations that use the two same grains at different angles to one another?
I apologise if this is explained in your documentation, I had a look at “building”, but couldn’t get an idea of how complete the setup side of things is.
Finally, if the calculations are run within the ASE package itself how would you compare the accuracy/ speed of your code to something like GULP or LAMMPS?
Thanks very much for making this tool available to everyone!