ulissi-waltime-prediction

Creating and using a KNearestNeighbor regressor to predict the time per step of a given DFT input ase.Atoms object.

Functions of interest are contained in steptime_regressor.py

Dependencies: ulissi gaspy_regressions environment

Additional useful functions:

• Parsing files to get steptimes: parsefile_helpers.py
• Getting initial atoms object from firework id: get_initial_atoms.py