Metadata-Version: 2.1
Name: diffusivity
Version: 0.1.1
Summary: diffusivity calculates the diffusion properties by processing trajectory files
Home-page: https://github.com/sheriftawfikabbas/diffusivity
Author: Sherif Abdulkader Tawfik Abbas
Author-email: sherif.tawfic@gmail.com
License: mit
Keywords: material science,simulation
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: ase
Requires-Dist: pandas
Requires-Dist: numpy

# The Diffusivity code

This python code enables the calculation of the diffusion coefficients following an *ab initio* molecular dynamics (AIMD) calculation using VASP. The code only requires a series of `XDATCAR` files with the format `XDATCAR_n` (where `n` is an integer), and it will combine the files together and peform the diffusion analysis.

