diffusivity

Name	diffusivity JSON
Version	0.1.1 JSON
	download
home_page	https://github.com/sheriftawfikabbas/diffusivity
Summary	diffusivity calculates the diffusion properties by processing trajectory files
upload_time	2023-12-05 12:38:44
maintainer
docs_url	None
author	Sherif Abdulkader Tawfik Abbas
requires_python
license	mit
keywords	material science simulation
VCS
bugtrack_url
requirements	No requirements were recorded.
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            # 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.


            

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