josh-mutian / grain-boundary-genie Goto Github PK

The grain boundary genie, now in Python, is based on Christopher Buurma's thesis Application of ab-initio Methods to Grain Boundaries and Point Defects for Poly-CdTe Solar Cells and his original implementation in LabView.

In this new implementation, the program is restructured so that the it will be easier to understand. Vectorization through Numpy library enables the code to run much faster, in face of myriad amount of crystal structures needed for further simulations and experiments. Also, the Python implementation gives user many freedom to specify how the code runs: users can feed the configurations in a JSON file, which provides nice serializations of lists and dictionaries so that more complicated data structures can be input by the users in a tidy fashion.

Documentation of the genie is still in progress and a Wiki on GitHub is expected.

If you have any inquiries, please contact lium [at] anl [dot] gov.

Please refer to the file example_input.json to construct a .json file of the configuration that you want to run. Then cd to the directory of the ginie and run python genie.py *.json where *.json is to be replaced by the .json configuration file that you have just constructed.