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