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.

Project details

Release history Release notifications | RSS feed

This version

0.1.1

Dec 5, 2023

0.1.0

Jun 6, 2023

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

diffusivity-0.1.1.tar.gz (11.4 kB view hashes)

Uploaded Dec 5, 2023 Source

Built Distribution

diffusivity-0.1.1-py3-none-any.whl (11.8 kB view hashes)

Uploaded Dec 5, 2023 Python 3

Hashes for diffusivity-0.1.1.tar.gz

Hashes for diffusivity-0.1.1.tar.gz
Algorithm	Hash digest
SHA256	`58de6128808b26781896e2aff8b90ad55ad7b2c2e46d9d2b0ce62f6153fb4e41`
MD5	`80047752f84acf073766c317ecfcddde`
BLAKE2b-256	`c492757537e035dd6fa382c9652417f6579b1a2859da535d59525086b90b902f`

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

Hashes for diffusivity-0.1.1-py3-none-any.whl
Algorithm	Hash digest
SHA256	`4bfad7e815143fc73915f3ce534efa1d1f3892d4018b31e09d01fa7010652bc0`
MD5	`6793dea1bf1d61fb1282263ee77b1d41`
BLAKE2b-256	`11ca04f20c2448b52ec0a31dc67989b476982f3712e2ef373f9c045546efdcbf`