Add maximum determinant angular grids#302
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The data was also checked against reference in: https://web.maths.unsw.edu.au/~rsw/Sphere/MaxDet/MaxDet1.html
Notes: The weights in the data fro these grids is normalized to integrate the sphere. Because of this they are not scaled when constructing the angular grids (see angular.py lines 596-599).
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Pull request overview
Adds support for Maximum Determinant Points (“maxdet”) as an additional angular grid method in AngularGrid, and expands the unit test suite to exercise the new method alongside existing Lebedev and spherical t-design grids.
Changes:
- Add
maxdetdegree/size mappings, caching, and data-loading support inAngularGrid. - Adjust weight normalization behavior so
maxdetweights are used as-stored (vs. scaling by4πfor other methods). - Extend existing angular/atomic grid tests to include
method="maxdet".
Reviewed changes
Copilot reviewed 3 out of 203 changed files in this pull request and generated 6 comments.
| File | Description |
|---|---|
src/grid/angular.py |
Introduces maxdet method support (degree/size map, cache, loader path, weight handling). |
src/grid/tests/test_atomgrid.py |
Expands AtomGrid-related parametrized tests to include maxdet. |
src/grid/tests/test_angular.py |
Expands AngularGrid spherical-harmonic integration tests to include maxdet. |
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@PaulWAyers, this PR completes the Maximum Determinant Point grids. I think it is ready for review. |
This was referenced May 21, 2026
PaulWAyers
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May 21, 2026
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It looks good to me.
We should test it but max-det should be better for interpolation/differentiation appliations.
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This PR adds and tests the Maximum Determinant Points angular grids. This supersedes #298.
Note: These grid weights in the
detratiodata files are not normalized as a probability distribution like they are for Lebedev-Laikovs and Spherical t-design.