thermofun-jupyter

ThermoFun examples using Jupyter notebooks

Try ThermoFun in your browser

Using Jupyter Lab Notebooks and Binder

Wait until the Jupyter Lab Notebook server starts (~1 min) then double click on any how-to-... tutorial notebook.

More information on Jupyter Notebooks: Jupyter Documentation

Run ThermoFun locally

Run Jupyter Notebooks examples/tutorials on jupyter notebook/lab running locally on your computer. For this you first need to have Conda or Miniconda installed (follow the instructions on their websites).

In the Linux/MacOS terminal / windows conda command prompt or terminal change to the directory thermo-fun jupyter (that you cloned from this repository) and execute the following commands:

conda env create -f environment.yml
conda activate thermofun-jupyter
conda install conda-forge::jupyterlab

First command will create the thermofun-jupyter conda environment congaing all the necessary libraries to run thermofun and associated codes, thermohubclient, chemicalfun, xgems, etc. The second command will activate the environment and your terminal line should show (thermofun-jupyter). The third command installs jupyter lab in this environment.

To start jupyter lab finally execute:

jupyter lab

ThermoFun examples

This repository contains examples of uses cases and functionality of ThermoFun. Additional information about the methods and data used in ThermoFun you can find here or on the github repository.

Start with how-to-use-thermofun-examples.ipynb or look in the folder how-to-use-thermofun-examples.