pycse 2.8.0

python computations in science and engineering

pycse - Python computations in science and engineering

If you want to cite this project, use this doi:10.5281/zenodo.19111.

@misc{john_kitchin_2015_19111,
  author       = {John R. Kitchin},
  title        = {pycse: First release},
  month        = jun,
  year         = 2015,
  doi          = {10.5281/zenodo.19111},
  url          = {http://dx.doi.org/10.5281/zenodo.19111}
}

This git repository hosts my notes on using python in scientific and engineering calculations. The aim is to collect examples that span the types of computation/calculations scientists and engineers typically do to demonstrate the utility of python as a computational platform in engineering education.

Installation

You may want to install the python library with pycse:

pip install pycse

Feeling brave? You can install the cutting edge from GitHub:

pip install git+git://github.com/jkitchin/pycse

Docker

You can use a Docker image to run everything here. You have to have Docker installed and working on your system.

See docker/ for the setup used.

Option 1

I provide a pycse command-line utility that is installed with the package. Simply run pycse in a shell in the directory you want to start Jupyter lab in. When done, type C-c in the shell to quit, and it should be good.

Option 2

You can manually pull the image:

docker pull jkitchin/pycse:latest

Then, run the docker/pycse.sh script. This script mounts the current working directory, and takes care of choosing a random port.

Documentation

See https://kitchingroup.cheme.cmu.edu/pycse/docs/pycse.html for the Python documentation.