AiiDA-QuantumESPRESSO

Official Resources

• Homepage: https://github.com/aiidateam/aiida-quantumespresso
• Documentation: https://aiida-quantumespresso.readthedocs.io/
• Source Repository: https://github.com/aiidateam/aiida-quantumespresso
• License: MIT License

Overview

AiiDA-QuantumESPRESSO is the official plugin for interfacing AiiDA with the Quantum ESPRESSO (QE) suite of codes (pw.x, ph.x, pp.x, etc.). It is one of the most mature and feature-rich plugins in the AiiDA ecosystem, providing robust workchains for standard DFT tasks like relaxations, band structures, and phonon calculations.

Scientific domain: DFT workflows, electronic structure, phonons
Target user community: Quantum ESPRESSO users, AiiDA users

Capabilities (CRITICAL)

• Calculations: Support for pw.x (SCF/Relax), ph.x (Phonons), pp.x (Post-processing), dos.x, projwfc.x, cp.x (Car-Parrinello), and more.
• WorkChains:
  • PwBaseWorkChain: Robust handling of pw.x with automatic error recovery (restarting on convergence failure).
  • PwRelaxWorkChain: Geometry optimization workflow.
  • PwBandsWorkChain: Automated band structure calculation (seekpath integration).
  • PhBaseWorkChain: Phonon calculations.
• Advanced Features: Hubbard U handling, magnetism support.

Sources: AiiDA-QuantumESPRESSO documentation

Inputs & Outputs

• Input formats: AiiDA Nodes (StructureData, KpointsData, UpfData, Dict)
• Output data types: BandsData, ArrayData (dos/projections), TrajectoryData, Dict (energies, forces)

Interfaces & Ecosystem

• AiiDA: Core framework
• Quantum ESPRESSO: Calculation engine
• aiida-pseudo: Management of pseudopotentials (SSSP, PseudoDojo)

Workflow and Usage

1. Load plugin: CalculationFactory('quantumespresso.pw')
2. Define inputs (structure, kpoints, parameters, pseudopotentials).
3. Submit WorkChain:

   from aiida.plugins import WorkflowFactory
   PwRelax = WorkflowFactory('quantumespresso.pw.relax')
   submit(PwRelax, structure=structure, ...)
   

Performance Characteristics

• Highly optimized for high-throughput
• "Protocol" system allows running standard calculations (moderate, precise, fast) with minimal input

Application Areas

• High-throughput screening
• Phonon database generation
• Reproducible electronic structure data

Community and Support

• Maintained by the AiiDA team (EPFL/PSI)
• Very active development and support

Verification & Sources

Primary sources:

1. GitHub: https://github.com/aiidateam/aiida-quantumespresso
2. Documentation: https://aiida-quantumespresso.readthedocs.io/

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Website: ACTIVE
• Documentation: COMPREHENSIVE
• Source: OPEN (GitHub)
• Development: ACTIVE
• Applications: Quantum ESPRESSO workflows