User Guide

Table of Contents

• Using this Guide
• Overview of Nexus
  • What Nexus is
  • What Nexus can do
  • How Nexus is used
  • Citing Nexus
• Nexus Installation
  • Installation using pip
  • Installation using the uv package manager
  • Manual Installation of Nexus
  • Testing your Nexus installation
  • Developer Topics
• Complete Examples
  • Example 1: Bulk Diamond VMC
  • Example 2: Graphene Sheet DMC
  • Example 3: C 20 Molecule DMC
  • Example 4 Automated oxygen dimer binding curve
  • Example 5: Bulk Diamond Excited States VMC
  • Examples for Features Under Active Development: Dynamic Workflows
• Nexus User Scripts
  • Nexus imports
  • Nexus settings: global state and user-specific information
  • Physical system specification
  • Workflow specification
  • Workflow execution
  • Limiting the number of submitted jobs
  • Job bundling
  • Customizing job options
  • Data analysis
  • Twist averaged calculations
  • Nexus command line options
• Modifying Existing QMCPACK Input Files with Nexus Tools
  • Reading and Writing a QMCPACK Input File with Nexus
  • Example QMCPACK Input File with No Changes
  • Modification Example