Running pycse

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Running pycse

pycse is just a Python library. You can pip install it (see https://github.com/jkitchin/pycse#installation), then import it in your code like any other package.

I like to use it in Jupyter notebooks, especially through Jupyter lab. Of course you can run your own Jupyter lab.

Docker

An alternative approach to using your own Jupyter lab is to run Jupyter lab from a Docker image. pycse provides a Docker file (https://github.com/jkitchin/pycse/tree/master/docker) and image (https://hub.docker.com/repository/docker/jkitchin/pycse/general) that you can use instead. Of course, you need a working Docker Desktop installation (see https://www.docker.com/).

When you install pycse, you should also get a command-line utility pycse to launch Jupyter lab from that Docker image with the current working directory mounted in the lab session.