QMCPACK-addons

Official Resources

• Homepage: https://qmcpack.org/
• Documentation: https://nexus-workflow.readthedocs.io/
• Source Repository: https://github.com/QMCPACK/qmcpack (nexus directory)
• License: UIUC/NCSA Open Source License

Overview

Nexus is a workflow management system distributed with QMCPACK. It automates the complex series of steps required for Quantum Monte Carlo (QMC) calculations: generating trial wavefunctions (from DFT codes like QE, VASP), optimizing Jastrow factors, and running DMC. It manages dependencies and job submission.

Scientific domain: QMC workflows
Target user community: QMCPACK users

Capabilities (CRITICAL)

• Automation: DFT -> Conversion -> Opt -> DMC pipeline.
• Codes: Supports QMCPACK, Quantum ESPRESSO, VASP, PySCF, GAMESS.
• System: Structure generation (supercells).
• Analysis: Statistical analysis of QMC data.

Sources: Nexus documentation, Comp. Phys. Comm. 203, 110 (2016)

Inputs & Outputs

• Input formats: Python script
• Output data types: QMCPACK inputs, job scripts

Interfaces & Ecosystem

• QMCPACK: Primary target.
• DFT Codes: QE, VASP, etc.

Workflow and Usage

1. Write Python script defining physical system and simulation cascade.
2. run_project()

Performance Characteristics

• Simplifies the tedious setup of QMC.

Application Areas

• High-accuracy electronic structure.
• Reference data generation.

Community and Support

• Developed by Krogel (ORNL) and QMCPACK team.

Verification & Sources

Primary sources:

1. Documentation: https://nexus-workflow.readthedocs.io/
2. Publication: J. T. Krogel, Comp. Phys. Comm. 203, 110 (2016)

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Website: ACTIVE
• Documentation: AVAILABLE
• Source: OPEN
• Development: ACTIVE
• Applications: QMC workflows