#fracture fracture is a collection of automated workflow scripts for fracture simulations using the QUIP package.

The central object is the CrackCell() object defined in crack.py. This object defines the crack cell geometry, the initial energy flow to the crack tip, and the type of potential to be used.

Each job folder needs to contain a pickled dictionary object with the CrackCell parameters. This dictionary can be generated using make_dict.py and can be modified by hand. (TODO: Switch this to json!)

This initializes a crack simulation cell, and outputs the initial strain conditions, and the surface energy of the intended cleavage plane, it also generates a file 'crack.xyz' with the relaxed initial crack_slab.

simulate_crack.py contains the helper functions that are attached to a LOTFDynamics object i.e. the traj_writer, the qm/mm potentials etc. The default start file name is 'crack.xyz' default output is 'traj_lotf_2.xyz'.

Generate a CrackCell dictionary in the working directory which determines the crack geometry and other simulation parameters by modifying make_dict.py: python make_dict.py

For fracture simulations involving grain boundaries run: python gb_gen.py

To relax the initial seed crack from the crack_dictionary run from the working directory: python crack.py

To begin the dynamical simulation: python run_crack.py