sierras 0.1.1

Perform arrhenius plots for diffusion coefficients

sierras

sierras is a Python package to fit the arrhenius equation to diffusion coefficients data, extrapolate to room temperature and plot

Motivation

Obtaining room temperature trace diffusion coefficients from computational simulations exceeds the reasonable computational time that a simulation may require. Therefore, it is necessary to measure at different high temperatures, where diffusive processes are favored, to fit through an Arrhenius equation type and extrapolate to room temperature.

Requirements

You need Python 3.9+ to run sierras.

Installation

Stable release

To install the most recent stable release of sierras with pip, run the following command in your termninal:

pip install sierras

From sources

To installing it from sources you can clone this GitHub repo

git clone https://github.com/fernandezfran/sierras.git

and inside your local directory install it in the following way

pip install -e .

Usage

To start using sierras you can read the tutorial and the API.

License

MIT License

Contact info

[e-mail]