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diffusivity calculates the diffusion properties by processing trajectory files

Project description

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.

Hashes for diffusivity-0.1.1.tar.gz
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Hashes for diffusivity-0.1.1-py3-none-any.whl
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