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add support for multiple input molecules #46
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Copilot reviewed 14 out of 14 changed files in this pull request and generated 1 comment.
Comments suppressed due to low confidence (1)
tests/test_prodigy.py:226
- The variable 'diffs' is referenced without being initialized, which will result in a runtime error during test execution. Consider initializing 'diffs' (e.g., as an empty dictionary with lists for each key) before iterating over it.
for k in diffs.keys():
Co-authored-by: Copilot <[email protected]>
This was referenced Apr 15, 2025
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===autogenerated description===
This pull request includes multiple changes to improve the testing framework, update the documentation, and refactor the codebase for better performance and readability. The most important changes are summarized below:
Testing Framework Improvements:
.github/workflows/ci.yml: Separated unit tests and integration tests, added detailed pytest options, and included hypothesis statistics.pyproject.toml: Added a marker for integration tests to the pytest configuration.Documentation Updates:
README.md: Updated usage instructions, added examples for runningprodigyon single and multiple structures, and improved the help message format. [1] [2] [3] [4] [5]Codebase Refactoring:
src/prodigy_prot/cli.py: Refactored the CLI to handle both single structure files and directories, improved logging, and streamlined argument parsing. [1] [2] [3]src/prodigy_prot/modules/freesasa_tools.py: Replaced subprocess calls with thefreesasaPython API for better integration and removed obsolete code.src/prodigy_prot/modules/parsers.py: Added a function to get the appropriate parser based on file extension and improved structure validation and logging. [1] [2]These changes collectively enhance the project's maintainability, usability, and testing capabilities.