Running high through put structure optimization jobs using fireworks and atomate

[Siddharth Deshpande]

Hello,

Thank you for creating atomate and fireworks, they are really useful tools. We have recently started using them to perform structure optimization for a list of structures using VASP.  Currently, we generate multiple folders each containing the corresponding initial POSCAR and then use the reservation mode added with the corresponding launch directory to perform optimization in each directory. The python code looks something like this:

            wf = wf_structure_optimization(struct)

            lpad = LaunchPad.auto_load()

            x=lpad.add_wf(wf)

            print(dop_dir)

            system ("qlaunch --launch_dir " + dop_dir + " -r singleshot")

where 'dop_dir' is the directory for the job and struct is the 'POSCAR'

This is however tricky as mentioned on the tutorials as well, because using both reservation mode and specifying launch directory can be error prone and if a job crashes for some reason, a lot of care needs to be taken for restart. 

I wanted to understand what is the best possible way to perform such calculations using these tools.

thanks 

Siddharth