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Add maximum determinant npz files and conversion script#298

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ShivamSukhija wants to merge 1 commit into
theochem:masterfrom
ShivamSukhija:maxdet-data-conversion
Closed

Add maximum determinant npz files and conversion script#298
ShivamSukhija wants to merge 1 commit into
theochem:masterfrom
ShivamSukhija:maxdet-data-conversion

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@ShivamSukhija
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This PR adds maximum determinant quadrature data in .npz format along with a script to convert the original data files from the UNSW website.

Changes

  • Added maximum determinant .npz data files (keys: degree, size, weights, points)
  • Added a conversion script to process raw data files into .npz format

Validation

The converted data has been validated to ensure:

  • All weights are positive
  • Sum of weights equals (4*pi)
  • All points lie on the unit sphere ((x^2 + y^2 + z^2 = 1))

@marco-2023
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This PR is superseded by #302. I will be closing this PR.

@marco-2023 marco-2023 closed this May 21, 2026
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2 participants