The Nexus User Guide#

Release:: 2.3.9
Date:: Aug 10, 2026

Helpful Links: GitHub | Report an Issue

Nexus is a Python package for orchestrating workflows of atomistic and quantum-mechanical calculations on local workstations through to leadership-class supercomputers, and analyzing the results. It supports both periodic solid-state and molecular systems, with particular emphasis on quantum Monte Carlo (QMC) calculations and QMCPACK. Workflows based solely on quantum chemical methods (PySCF, GAMESS, Quantum Package) or density functional theory (Quantum ESPRESSO, RMG, VASP) are also fully supported. Nexus differentiates itself by supporting arbitrary combinations of methods and codes, ease of use, and by its lightweight nature and minimal dependencies.

Getting Started

New user guide for Nexus

To the User Guide

API Documentation

API Documentation for Nexus

To the API Docs

Extra Reading

Recommended reading for those who are new to Python or QMC practice.

To the Extra Reading

Contributing to Nexus

Guidelines for those who wish to contribute to Nexus

To the Contributor Guide