aiida-fleur

Official Resources

• GitHub: https://github.com/JuDFTteam/aiida-fleur
• Documentation: https://aiida-fleur.readthedocs.io/
• License: MIT License

Overview

aiida-fleur is an AiiDA plugin for running FLEUR (Full-potential Linearized Augmented Plane Wave) calculations, providing workflow automation for all-electron DFT calculations.

Scientific domain: FLEUR FP-LAPW, workflow automation Target user community: FLEUR users needing automated workflows

Capabilities (CRITICAL)

• FLEUR Calculations: FP-LAPW method
• Workflow Automation: AiiDA integration
• Band Structure: Electronic structure workflows
• Magnetic Properties: Spin-polarized calculations

Key Strengths

• AiiDA workflow management
• FLEUR code interface
• High-throughput support
• Convergence workflows

Requirements

• AiiDA framework
• FLEUR code

Installation

pip install aiida-fleur

Limitations & Known Constraints

• FLEUR-specific: Only interfaces with FLEUR code
• AiiDA dependency: Requires AiiDA framework setup
• Learning curve: AiiDA workflow concepts needed
• FLEUR license: FLEUR code itself requires license

Comparison with Other Tools

• vs aiida-vasp: aiida-fleur for FLEUR, aiida-vasp for VASP
• vs masci-tools: aiida-fleur workflows, masci-tools post-processing
• Unique strength: AiiDA workflow automation for FLEUR FP-LAPW

Verification & Sources

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Source code: OPEN (GitHub, MIT)
• Developer: JuDFTteam