Installation

The latest release of the chemiscope Python package can be installed from the Python package index, using

pip install chemiscope

This installs the core package, which includes utilities for creating a Jupyter widget and generating JSON input files. For advanced features, such as automatic dataset exploration, install the optional dependencies:

pip install chemiscope[explore]

To install a development version, first ensure you have Node.js and npm installed (for compiling the TypeScript library). Then, clone the GitHub repository and install locally:

git clone https://github.com/lab-cosmo/chemiscope.git
cd chemiscope
pip install .