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CHANGELOG.md

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0.2.0 (01-13-2025)

Bugs
  • None identified
New features
  • None identified
Documentation updates
  • None identified
Maintenance
  • Improved logging and error handling across various modules for better traceability during operations
  • Updated _version.py and CHANGELOG.md due to new release

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

0.0.3 (10-03-2024)

Bugs
  • None identified
New Features
  • Added new python deployment workflow. On release, this will build and deploy on PyPI, generate a changelog from the commits, update the repo version, and update the release notes with the current change version changelog
Documentation updates
  • None identified
Maintenance
  • Moved old scripts to sandbox
  • Removed unused file