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Do not use transpose in ASE calculator #676

Merged
merged 1 commit into from
Jul 5, 2024
Merged

Do not use transpose in ASE calculator #676

merged 1 commit into from
Jul 5, 2024

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frostedoyster
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@frostedoyster frostedoyster commented Jul 5, 2024 •
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When converting the stress in the ASE calculator, we're using np.transpose on a list of floats, but that does nothing and it just converts the list to an array.

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@frostedoyster frostedoyster requested a review from Luthaf July 5, 2024 09:00
@Luthaf Luthaf merged commit ee417ab into master Jul 5, 2024
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@Luthaf Luthaf deleted the ase-calculator-transpose branch July 5, 2024 09:30
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@Luthaf Luthaf Luthaf approved these changes

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