Refactor pymatgen calls, improve config loading in MPInterfaces, and make examples/hetero_interface.py works.
#28
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
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.
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
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.