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Hotfix: some numpy versions don't convert lists to arrays for np.all I think
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Lines changed: 3 additions & 1 deletion

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mala/descriptors/bispectrum.py

Lines changed: 3 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -245,7 +245,9 @@ def __calculate_lammps(self, outdir, **kwargs):
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)
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if (
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self.parameters._configuration["gpu"]
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and np.all(self.parameters.bispectrum_element_weights == 1.0)
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and np.all(
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np.array(self.parameters.bispectrum_element_weights == 1.0)
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)
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is False
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):
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raise ValueError(

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