quickstart.md

layout	default
title	Quickstart guide

Installation with pip

The simplest way to install PySCF is via the Python Package Index (PyPI), which provides a precompiled PySCF code (Python wheel) that works on most Linux systems, macOS systems, and Ubuntu subsystems on Windows 10:

$ pip install pyscf

If you already have pyscf installed, you can upgrade it to the newest version:

$ pip install --upgrade pyscf

Installation with conda

PySCF can be installed using the conda package manager (available separately or as a part of the Anaconda Python distribution):

$ conda install -c pyscf pyscf

Docker image

PySCF is available as a Docker image. For browser-based use, you can start a container with a Jupyter notebook server listening for HTTP connections on port 8888,

$ docker run -it -p 8888:8888 pyscf/pyscf:latest

and then visit https://localhost:8888 with your browser in order to use PySCF in a notebook.

Alternatively, you can use Docker to enable PySCF in an IPython shell:

$ docker run -it pyscf/pyscf:latest start.sh ipython

Manual installation from source

To manually install PySCF from source available in the GitHub repo, see the detailed instructions available here.

Tutorial

Tutorials and simple examples to use PySCF can be found in the online documentation, a github repo here, and a blog (written in Chinese).