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New Basis function interface #284

Merged
merged 6 commits into from
Jun 12, 2024
Merged

New Basis function interface #284

merged 6 commits into from
Jun 12, 2024

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M-R-Schaefer
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Reworked choosing the basis function and added the non-orthogonalized bessel basis of Kocer https://arxiv.org/pdf/1907.02384

I've found it to yield lower validation losses at no extra cost.

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I think we need to discuss the backwards-compatibility of the new config.

Comment on lines 55 to 56
# print(basis.dtype)
# quit()
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remove

dtype=self.config["descriptor_dtype"],
)
else:
raise NotImplementedError("unknown basis requested")
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Should be ValueError

@M-R-Schaefer
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pre-commit.ci autofix

@M-R-Schaefer M-R-Schaefer requested a review from PythonFZ June 12, 2024 09:33
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I haven't looked into the paper to check if __call__ is implemented correctly. Ideally this would be unit-tested.

I'm looking forward to try this out 👍

@M-R-Schaefer M-R-Schaefer merged commit 7be10c2 into dev Jun 12, 2024
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@M-R-Schaefer M-R-Schaefer deleted the besselbasis branch June 12, 2024 13:43
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2 participants