0.1.0

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0.1.0 (01-11-2025)

Bugs

• Fixed bugs in MatDB and add tests for MatDB
• Changes due to the API change in MatDB and changes to ParquetDB
• bug: typo in env.tml

New Features

• Added CalculationManager and core utilities for material calculations
• Add MatGraphDB class for advanced material analysis and management
• Add MaterialStore class for comprehensive material management
• Add custom PyArrow classes for enhanced material structure handling
• Added method to get element_properties
• Added better docs to coord_geometry module
• Added script to handle loading of coordination data previously stored in JSON, now in Parquet format

Documentation

• Update README.md to streamline the introduction and improve clarity
• Refactor Nodes class documentation in nodes.py
• Updated to have matgraphdb to have version variable
• Update _version.py and CHANGELOG.md due to new release

Maintenance

• Remove deprecated files and scripts from the sandbox and old_scripts directories
• Improved logging and error handling across various modules
• Refactor edge and node management in MatGraphDB
• Refactor NodeStore usage across multiple modules
• Removed old test data
• Cleaned up whitespace in the SpaceGroupNodes class
• Refactor GraphStore methods for improved clarity and consistency
• Refactor GraphStore initialization and enhance directory structure
• Refactor MaterialStore for improved data management and functionality
• Refactor EdgeStore and GraphStore initialization logic
• Update .gitignore, removed examples
• Moved old sandbox directories to old_scripts
• Removed old chem util resource formats
• Updated environmental configuration management
• Updated directory structure for examples
• Updated publish workflow
• Updated dependencies
• Updated GitHub workflow scripts
• Enhanced configuration and logging settings in MatGraphDB

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