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materialsvirtuallab / matgl

Graph deep learning library for materials
BSD 3-Clause "New" or "Revised" License
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Ensure `free_energy` property is a `float` and not `np.array(float)` #259

Closed Andrew-S-Rosen closed 1 month ago

Andrew-S-Rosen commented 1 month ago

The PESCalculator.results["free_energy"] property should be formatted as a float but is currently formatted as a np.array(float). For instance, array(-4.0938973, dtype=float32). Since this is not the expected ASE type and because it is not iterable, this can cause a variety of unexpected problems. https://github.com/materialsvirtuallab/monty/issues/668 is just one example.

I have ensured the free_energy property is returned as a float in this PR.

coderabbitai[bot] commented 1 month ago

Walkthrough

The recent update in the codebase primarily involves a refinement in the calculate function of the ase.py module, where the method of accessing the free_energy value has been enhanced. This change ensures that the value is fetched as a single scalar by utilizing the .item() method, which helps in handling the data type more effectively and ensures consistency in the type of value returned.

Changes

File Path Change Summary
.../ext/ase.py Modified access method for free_energy to use .item() for scalar extraction.
Recent Review Details **Configuration used: .coderabbit.yaml** **Review profile: CHILL**
Commits Files that changed from the base of the PR and between 088a8a84956c3e9aa4b6afff40d9e35a4d27530f and c74f949ccdada2169fb65bb27b1dd00583747556.
Files selected for processing (1) * src/matgl/ext/ase.py (1 hunks)
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kenko911 commented 1 month ago

Hi @Andrew-S-Rosen, thanks for your changes! Merged.