Ensure free_energy property is a float and not np.array(float)
#259
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The ASE `Calculator.results` attribute of `free_energy` 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. materialsvirtuallab/monty#668 is just one example. I have ensured `free_energy` is returned as a `float` in this PR. Signed-off-by: Andrew S. Rosen <[email protected]>
WalkthroughThe recent update in the codebase primarily involves a refinement in the Changes
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Out of diff range and nitpick comments (1)
src/matgl/ext/ase.py (1)
181-181: Correctly convertsfree_energyto a float to prevent type-related issues.Consider adding a comment explaining the use of
.item()for clarity, especially for future maintainers.
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Hi @Andrew-S-Rosen, thanks for your changes! Merged. |
Closes #2090. Waiting on: - matgl 1.1.2 (see materialsvirtuallab/matgl#259)
The
PESCalculator.results["free_energy"]property should be formatted as afloatbut is currently formatted as anp.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. materialsvirtuallab/monty#668 is just one example.I have ensured the
free_energyproperty is returned as afloatin this PR.