Perform arrhenius plots for diffusion coefficients
sierras is a Python package to fit the arrhenius equation to diffusion coefficients data, extrapolate to room temperature and plot
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.
You need Python 3.9+ to run sierras.
To install the most recent stable release of sierras with pip, run the following command in your termninal:
pip install sierras
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 .
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