Official Resources
- Source Repository: https://github.com/aiidateam/aiida-abinit
- Documentation: Included in repository
- License: Open source
Overview
aiida-abinit is an AiiDA plugin for the ABINIT DFT code. It enables running ABINIT calculations within the AiiDA framework with provenance tracking, input management, and output parsing.
Scientific domain: AiiDA plugin for ABINIT DFT calculations
Target user community: Researchers using ABINIT with AiiDA workflow management
Theoretical Methods
- ABINIT input generation and management
- Pseudopotential handling
- Output parsing
- AiiDA workflow integration
- Provenance tracking
Capabilities (CRITICAL)
- ABINIT calculation submission via AiiDA
- Pseudopotential management
- Output parsing (energies, forces, structure)
- Workflow automation
- Provenance tracking
Sources: GitHub repository
Key Strengths
ABINIT Integration:
- Input parameter handling
- Pseudopotential management
- Output parsing
- Error recovery
Provenance:
- Full calculation tracking
- Reproducibility
- Data management
Inputs & Outputs
-
Input formats:
- ABINIT input parameters
- Pseudopotential data
- Structure data
-
Output data types:
- Parsed ABINIT output
- Energies, forces, structure
- Provenance graph
Interfaces & Ecosystem
- AiiDA: Workflow framework
- ABINIT: DFT code
- Python: Core language
Performance Characteristics
- Speed: Workflow management (fast)
- Accuracy: ABINIT-level
- System size: Any
- Automation: Full
Computational Cost
- Plugin: Negligible
- ABINIT calculations: Hours (separate)
Limitations & Known Constraints
- ABINIT only: No other code support
- AiiDA required: Must have AiiDA
- Pseudopotential files: Need ABINIT pseudos
- Limited documentation: Research code
Comparison with Other Codes
- vs aiida-vasp: Different DFT code, same framework
- vs ABINIT directly: aiida-abinit adds provenance
- Unique strength: AiiDA plugin for ABINIT with pseudopotential management and provenance tracking
Application Areas
ABINIT Workflows:
- Automated ABINIT calculations
- High-throughput with ABINIT
- DFPT calculations
Mixed-Code:
- ABINIT + other codes via AiiDA
- Cross-code validation
Best Practices
Setup:
- Install AiiDA and configure ABINIT
- Set up pseudopotential data
- Test with simple calculation
Community and Support
- Open source on GitHub
- AiiDA team maintained
- Limited documentation
Verification & Sources
Primary sources:
- GitHub: https://github.com/aiidateam/aiida-abinit
Confidence: VERIFIED
Verification status: ✅ VERIFIED
- Source code: ACCESSIBLE (GitHub)
- Specialized strength: AiiDA plugin for ABINIT with pseudopotential management and provenance tracking