Official Resources
- Source Repository: https://github.com/aiidateam/aiida-common-workflows
- Documentation: https://aiida-common-workflows.readthedocs.io/
- License: Open source (MIT)
Overview
aiida-common-workflows defines a common interface for computational workflows across multiple quantum engines (11+ codes). It provides standardized workflows (relaxation, bands, etc.) that can be run with any supported code through a unified interface.
Scientific domain: Common workflow interface across AiiDA plugins, multi-code standardization
Target user community: Researchers wanting code-agnostic AiiDA workflows
Theoretical Methods
- Common relax workflow (11 quantum engines)
- Common bands workflow
- Common EOS workflow
- Unified input/output specification
- Multi-code interface standardization
Capabilities (CRITICAL)
- Common relaxation workflow across 11 codes
- Common bands workflow
- Common equation of state workflow
- Standardized input/output
- Multi-code comparison
- Pseudopotential recommendation
Sources: GitHub repository
Key Strengths
Multi-Code:
- Abinit, BigDFT, CASTEP, CP2K, FLEUR, Gaussian, NWChem, ORCA, QE, Siesta, VASP
- Same workflow, different codes
- Cross-code validation
- Code comparison
Standardized:
- Common input specification
- Common output format
- Reproducible across codes
- FAIR data principles
Pseudopotentials:
- SSSP protocol
- PseudoDojo protocol
- Automated recommendation
- Validation
Inputs & Outputs
- Input formats: Standardized structure + parameters
- Output data types: Standardized results (energy, forces, structure)
Interfaces & Ecosystem
- AiiDA: Framework
- 11 quantum engines: Supported codes
- SSSP/PseudoDojo: Pseudopotentials
- Python: Core language
Performance Characteristics
- Speed: Workflow management
- Accuracy: Code-dependent
- System size: Any
- Automation: Full
Computational Cost
- Framework: Negligible
- Calculations: Hours (separate)
Limitations & Known Constraints
- AiiDA required: Must have AiiDA
- Limited workflows: Relax, bands, EOS
- Code versions: Must match supported versions
- Complex setup: Multi-code configuration
Comparison with Other Codes
- vs individual aiida plugins: Common interface across all
- vs quacc: aiida-common-workflows is AiiDA-native, quacc is multi-engine
- Unique strength: Common workflow interface across 11 quantum engines with standardized I/O
Application Areas
Cross-Code Validation:
- Compare DFT codes on same system
- Benchmark calculations
- Convergence testing
- Method comparison
High-Throughput:
- Standardized relaxation
- Automated band structure
- EOS calculations
- Multi-code screening
Best Practices
Setup:
- Install AiiDA and required plugins
- Configure pseudopotential families
- Test with simple system
- Compare across codes
Community and Support
- Open source (MIT)
- AiiDA team maintained
- ReadTheDocs documentation
- Published in Scientific Data
Verification & Sources
Primary sources:
- GitHub: https://github.com/aiidateam/aiida-common-workflows
Confidence: VERIFIED
Verification status: ✅ VERIFIED
- Source code: ACCESSIBLE (GitHub)
- Specialized strength: Common workflow interface across 11 quantum engines with standardized I/O