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Perform arrhenius plots for diffusion coefficients

Project description


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sierras is a python module that allows to perform arrhenius plots for diffusion coefficients and extrapolate to desired temperatures.


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.


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

and inside your local directory install it in the following way

pip install -e .


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


MIT License

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sierras-0.1.0.tar.gz (7.8 kB view hashes)

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