Welcome to mckit-nuclides Documentation!¶
Note
This documentation is currently under active development.
Overview¶
The mckit-nuclides module provides comprehensive data and utilities for working with chemical elements and nuclides,
including natural abundance information. The package is specifically designed for neutronics applications and high-performance data processing.
Key Features¶
Efficient Data Handling: Built on Polars for high-performance tabular operations
Natural Abundance Expansion: Tools to expand natural isotopic compositions
Bulk Operations: Optimized for massive datasets common in computational neutronics
(TODO) Format Support: Utilities for various nuclear data formats (MCNP, FISPACT, OpenMC)
Note
There’s much more mature and data rich package mendeleev.
However, mckit-nuclides specializes in neutronics-oriented bulk operations and is optimized for performance with large datasets
such as those generated by Rigorous 2-Step calculations.
We tried pandas, sqlite, xarray for bulk operations. Polars for the moment seems the best alternative.
Besides, mckit-nuclides can be used just as compact (almost no overhead) data storage
to be imported to some fast database
like duckdb or chDB.
Eventually, we could migrate this code and data to Rust - the Polars native language.
Core Functionality¶
Expand natural isotopic abundances
Perform bulk operations on nuclide data
Join and filter large datasets efficiently
Convert between different composition formats
Installation¶
From PyPI (Recommended):
pip install mckit-nuclides
With UV Package Manager:
uv add mckit-nuclides
From Source:
pip install git+https://github.com/MC-kit/mckit-nuclides.git
Roadmap & Future Development¶
Todo
Move materials importing, merging, and export functionality to this package
Planned Features:¶
☐ Parse and print MCNP composition formats (consolidating functionality from mckit, ne, pyne, f4enix)
☐ Support for FISPACT composition formats
☐ Support for OpenMC composition formats
☐ Algorithms for composition merging by weight and atomic fractions
☐ Standard composition database (similar to f4enix)
☐ Mixture decomposition into standardized composition sets
API Reference¶
Examples¶
Contributing¶
We welcome contributions! Please see our GitHub repository for contribution guidelines.