Official Resources
- Homepage: https://masci-tools.readthedocs.io/
- GitHub: https://github.com/JuDFTteam/masci-tools
- Documentation: https://masci-tools.readthedocs.io/
- PyPI: https://pypi.org/project/masci-tools/
- License: MIT License
Overview
masci-tools is a Python package providing tools for pre- and post-processing of FLEUR and KKR (Korringa-Kohn-Rostoker) calculations. Developed by the JuDFT team at Forschungszentrum Jülich, it provides comprehensive support for all-electron full-potential methods.
Scientific domain: FLEUR/KKR post-processing, all-electron methods, magnetic materials
Target user community: FLEUR and KKR users, researchers studying magnetic and correlated systems
Theoretical Background
masci-tools processes output from:
- FLEUR: Full-potential linearized augmented plane-wave (FLAPW)
- KKR: Korringa-Kohn-Rostoker Green's function method
- Magnetic properties: Spin-polarized and non-collinear magnetism
- Core-level spectroscopy
Capabilities (CRITICAL)
- FLEUR Support: Full-potential LAPW pre/post-processing
- KKR Support: Green's function method analysis
- Band Structure: Electronic band plotting with character
- DOS: Total and projected density of states
- Magnetic Properties: Spin-resolved and non-collinear analysis
- XML Handling: Schema-based FLEUR input/output parsing
- AiiDA Integration: Workflow automation support
Key Strengths
FLEUR Integration:
- inp.xml parsing and generation
- out.xml result extraction
- Schema validation
- All FLEUR versions supported
KKR Support:
- Green's function output analysis
- Impurity calculations
- Transport properties
- Magnetic exchange parameters
AiiDA Workflows:
- aiida-fleur integration
- aiida-kkr integration
- Automated calculation chains
Inputs & Outputs
-
Input formats:
- FLEUR inp.xml, out.xml
- KKR output files
- Structure files
-
Output data types:
- Band structures
- DOS plots
- Magnetic moments
- Processed data arrays
Installation
pip install masci-tools
Usage Examples
from masci_tools.io.parsers.fleur import outxml_parser
from masci_tools.vis.fleur import plot_fleur_bands
# Parse FLEUR output
data = outxml_parser("out.xml")
# Plot band structure
plot_fleur_bands("banddos.hdf", show=True)
# Extract magnetic moments
moments = data['magnetic_moments']
Performance Characteristics
- Speed: Efficient XML parsing
- Memory: Handles large output files
- Compatibility: All FLEUR/KKR versions
Limitations & Known Constraints
- FLEUR/KKR specific: Specialized for these codes
- Schema dependency: Requires matching XML schemas
- Learning curve: FLEUR/KKR knowledge needed
Comparison with Other Tools
- vs abipy: masci-tools for FLEUR/KKR, abipy for ABINIT
- vs pymatgen: masci-tools specialized for all-electron
- Unique strength: FLEUR/KKR native support, AiiDA integration
Application Areas
- All-electron calculations
- Magnetic materials
- Heavy elements (relativistic effects)
- Core-level spectroscopy
- Transport properties
Verification & Sources
Primary sources:
- Documentation: https://masci-tools.readthedocs.io/
- GitHub: https://github.com/JuDFTteam/masci-tools
Confidence: VERIFIED - Official JuDFT team tool
Verification status: ✅ VERIFIED
- Source code: OPEN (GitHub, MIT)
- Developer: JuDFTteam (Forschungszentrum Jülich)
- Active development: Regular releases