Refactor pymatgen calls, improve config loading in MPInterfaces, and make examples/hetero_interface.py works. #28
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This commit brings several enhancements to the MPInterfaces package, focusing on improved integration with pymatgen, better handling of configuration variables, and ensuring the functionality of example scripts. Key Changes: - Updated pymatgen method calls to be compatible with the latest version. This includes adjustments in how certain structures and properties are accessed, ensuring that MPInterfaces remains up-to-date with pymatgen's evolving API. - Refined the approach for loading and accessing configuration variables, such as API keys and file paths. This not only makes the codebase more robust but also simplifies the setup process for new users. - Fixed issues in `examples/hetero_interface.py` that previously prevented it from running correctly. The example script now functions as intended, serving as a practical demonstration of the package's capabilities. - Added new example files to supplement the documentation, providing users with more resources to understand and utilize the package effectively. These updates are intended to improve the usability and maintainability of MPInterfaces, ensuring that it continues to serve as a valuable tool for researchers and developers working with material interfaces.
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This commit brings several enhancements to the MPInterfaces package, focusing on improved integration with pymatgen, better handling of configuration variables, and ensuring the functionality of example scripts.
Key Changes:
examples/hetero_interface.pythat previously prevented it from running correctly. The example script now functions as intended, serving as a practical demonstration of the package's capabilities.These updates are intended to improve the usability and maintainability of MPInterfaces, ensuring that it continues to serve as a valuable tool for researchers and developers working with material interfaces.