Improve Test Coverage for entropy.py
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…_process_united_atom_level`
…_process_united_atom_level` refined function name for test to remain consistency
… implementing atomic tests for all of the Entropy classes and functions
…93-improve-test-coverage-for-entropy
… is correctly formed with the use of water entropy
…ize_molecule_results` works as expected
…ntational_entropy_calculation` function
harryswift01
changed the title
entropy.py
jimboid
approved these changes
Jun 19, 2025
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jimboid
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Spotted a typo and fixed it, tests look comprehensive
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Summary
This PR aims to improve the test coverage of the
entropy.pymodule by implementing atomic tests for its classes and functions. The goal is to ensure the correctness of logic and numerical computations throughout the module.Changes
Restructured Testing Order
Expanded Unit Tests for Core Functions
entropy.py._process_united_atom_level,_finalize_molecule_results, andorientational_entropy_calculation.Enhanced Type and Output Validation
selection_stringin water entropy calculations.Impact
entropy.py, improving confidence in the module’s reliability.